From a968d44ace020bf37f579d0fd4b8c0f0a1d7a899 Mon Sep 17 00:00:00 2001 From: "David L. Dotson" Date: Tue, 31 Oct 2023 18:16:38 -0700 Subject: [PATCH] Changes to `openff-qcsubmit` to use `next` QCFractal (#195) * Fix imports for qcfractal next, remove unnecessary bits * Additional fixes * More name updates * More renames * KeywordSet is no longer * CI conda envs adjusted to use `next` branches * FractalClient -> PortalClient * Dataset updates * Test updates * Data model fixes in test_results * Test fixes... * More dataset cleanup to match qcportal next * Fix missing import * Changes from working session with @bennybp * Update to new qcportal * Fixes for singlepoint dataset * More work on portal updates * Fix where cmiles is for opt datasets * Lint * Lint * More updates for work with next * update test env with beta QCF packages * lint and kick CI * update envs, drop bad test folder temporarily * update PortalClient to snowflake, get a basic submission test working * isort test_submission.py * factor `await_results` out of `basic_submissions_single_spec` * error if await_results fails and pass optional timeout * uncomment other single_spec tests * call await_results with client instead of fulltest_client * update psi4.yaml to work with psi4 1.8, openff-toolkit-base 0.14.0 most of this is from matt's PR #220 with the additional pins on pint and openff-units and the addition of postgresql * pass check_fn to await_results and print more info on error * pass test_submissions through test_basic_submissions_multiple_spec * move RecordStatusEnum import to top level and isort * pass test_submissions through test_basic_submissions_single_pcm_spec * factor out check_last_spec; pass test_basic_submissions_wavefunction * pass test_index_not_changed * don't inherit TorsiondriveDataset.get_specifications * also update torsiondrive_keywords kwarg * and TorsionDriveDataset.type name * pass test_expanding_compute minus object_map check at the end * get rid of enough snowflakes that all tests terminate * add docstring to check_metadata * pass test_optimization_submissions with a minor (?) todo * constraints as additional_keywords in OptimizationDatasetNewEntry * pass test_optimization_submissions_with_constraints * get test_adding_specifications working, but just by disabling half of it * Exposed `find_existing` kwarg for PortalClient datasets in QCSubmit datasets * run CI on python 3.9 * skip tests/results folder for now * standardize on use of fulltest_client instead of snowflake, fix test_adding_compute for OptimizationDatasets * fixed other cases in test_add_compute * fixing more tests in test_submissions * temporarily remove find_existing for testing purposes * more fixes in test_submissions.py * test/dataset class updates to get most dataset tests passing * bring tests/results back online * re-enable tests/results * update two filter tests * More fixes for filters.py and tests * remaining "easy" fixes for test_filters * Fixing more tests in test_results * lining up dataset type names with QCF next * arbitrarily take the last trajectory step in pcm opt test * fix keyword checks * finish fixing test_datasets, note future actions in PR to-dos * fix mocking for singlepoint and optimization to_records tests * manually set portal address * Fix OptimizationResultCollection.to_basic_record_collection, rewire test to use the smallest real opt dataset with hessians to get out of mocking hell * update test_to_records with specs that have no failures * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * get final molecules instead of initial ones in ORC.to_records * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * Update CI * partial test fixes * fix test_submissions by re-adding dataset.submit's verbose kwarg and fixing spec info lookup * fix submission checking in tests * fix molecule vs. record counting in test_results * fix propagating qc spec keywords(?) * increase timeout for pcm test * try smaller mol and longer timeout for pcm test, fix keywords in that and regular opt test * actually have test_torsiondrive_submissions test torsiondrive submissions * delete caching.py, imports, and tests * fix torsiondrive constraint keyword propagation and tests * stop using cached clients * small cleanups * add specification descriptions to qcportal, update tests * fix smirnoff99frost method * remove print * update invalid-cmiles test, wire up propagation of some attributes to entries * fix inchi lookup in results.py * try fixing test timeouts and reduce output spam * walk back overzealous identifier assignment * testing fixes * clean up unused code+comments * black and isort * re-add pre-commit config * flake8 cleanups * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * fix import and formatting * increase timeout for test_torsiondrive_constraints and format * remove unused imports * update examples and skip unavailable hessian results --------- Co-authored-by: Benjamin Pritchard Co-authored-by: Matthew W. Thompson Co-authored-by: Jeffrey Wagner Co-authored-by: Brent Westbrook Co-authored-by: Jeff Wagner Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: Josh Horton --- .git-blame-ignore-revs | 3 - .github/workflows/CI.yml | 4 +- .github/workflows/Lint.yaml | 37 + .gitignore | 5 +- .pre-commit-config.yaml | 2 +- devtools/conda-envs/basic.yaml | 9 +- devtools/conda-envs/psi4.yaml | 12 +- docs/conf.py | 6 +- docs/installation.md | 2 - examples/creating-datasets.ipynb | 270 ++--- examples/retrieving-results.ipynb | 596 ++++++----- openff/qcsubmit/common_structures.py | 53 +- openff/qcsubmit/datasets/__init__.py | 2 + openff/qcsubmit/datasets/dataset_utils.py | 84 +- openff/qcsubmit/datasets/datasets.py | 717 ++++---------- openff/qcsubmit/datasets/entries.py | 2 + openff/qcsubmit/factories.py | 4 +- openff/qcsubmit/procedures.py | 12 +- openff/qcsubmit/results/caching.py | 409 -------- openff/qcsubmit/results/filters.py | 72 +- openff/qcsubmit/results/results.py | 505 +++++----- openff/qcsubmit/tests/conftest.py | 10 +- openff/qcsubmit/tests/results/__init__.py | 112 ++- openff/qcsubmit/tests/results/conftest.py | 12 +- openff/qcsubmit/tests/results/test_caching.py | 171 ---- openff/qcsubmit/tests/results/test_filters.py | 89 +- openff/qcsubmit/tests/results/test_results.py | 358 +++---- openff/qcsubmit/tests/test_datasets.py | 47 +- openff/qcsubmit/tests/test_submissions.py | 924 ++++++++++-------- setup.cfg | 3 - 30 files changed, 1872 insertions(+), 2660 deletions(-) delete mode 100644 .git-blame-ignore-revs create mode 100644 .github/workflows/Lint.yaml delete mode 100644 openff/qcsubmit/results/caching.py delete mode 100644 openff/qcsubmit/tests/results/test_caching.py diff --git a/.git-blame-ignore-revs b/.git-blame-ignore-revs deleted file mode 100644 index f02d6ff4..00000000 --- a/.git-blame-ignore-revs +++ /dev/null @@ -1,3 +0,0 @@ -# Black 23 -94875c5bb13a5734b720f99b181e0d6b8639ba39 -9c9f44942e6d6164e4a014491134937b36299d1e diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index bad9c4ba..4dbf9a11 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -24,7 +24,7 @@ jobs: fail-fast: false matrix: python-version: - - "3.9" + - 3.9 cfg: - os: ubuntu-latest conda-env: basic @@ -60,7 +60,7 @@ jobs: - name: Install Package run: | - python -m pip install . + python setup.py develop --no-deps - name: Conda Environment Information run: | diff --git a/.github/workflows/Lint.yaml b/.github/workflows/Lint.yaml new file mode 100644 index 00000000..08b2ddf1 --- /dev/null +++ b/.github/workflows/Lint.yaml @@ -0,0 +1,37 @@ +name: lint + +on: + push: + branches: + - "main" + pull_request: + branches: + - "main" + +jobs: + + build: + + runs-on: ubuntu-latest + + steps: + + - uses: actions/checkout@v2 + - uses: actions/setup-python@v2.2.2 + with: + python-version: '3.8' + - name: Install the package + run: | + python setup.py develop --no-deps + + - name: Install isort / black + run: | + pip install isort black + + - name: Run isort + run: | + isort --recursive --check-only openff + + - name: Run black + run: | + black openff --check diff --git a/.gitignore b/.gitignore index a8b38d6d..02c8b733 100644 --- a/.gitignore +++ b/.gitignore @@ -103,7 +103,4 @@ ENV/ .mypy_cache/ # PyCharm -.idea - -# macOS -.DS_Store +.idea \ No newline at end of file diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 5be6d8bd..e97647de 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -20,4 +20,4 @@ repos: rev: 6.1.0 hooks: - id: flake8 - files: ^openff + files: ^openff \ No newline at end of file diff --git a/devtools/conda-envs/basic.yaml b/devtools/conda-envs/basic.yaml index e4799a74..dd2adfd2 100644 --- a/devtools/conda-envs/basic.yaml +++ b/devtools/conda-envs/basic.yaml @@ -19,7 +19,11 @@ dependencies: - qcengine >=0.25 - qcelemental >=0.25.1 - - qcfractal>=0.15.7 + - qcfractal>0.49 + - qcarchivetesting>0.49 + - qcportal>=0.49 + + - postgresql - openeye-toolkits @@ -27,15 +31,16 @@ dependencies: # openmmforcefields brings in the full toolkit; if that is ever re-packaged # this should be changed to openff-toolkit-base + - openff-toolkit >= 0.14.0 - openff-units >=0.2.1 - pydantic =1 - pyyaml - - qcportal>=0.15.7, <0.50.0a0 - torsiondrive - basis_set_exchange - typing-extensions - h5py>=3.6.0 + - psycopg2 # for qcfractal to pip-install without issue # Optional - openmmforcefields diff --git a/devtools/conda-envs/psi4.yaml b/devtools/conda-envs/psi4.yaml index af8c946a..9a4264c8 100644 --- a/devtools/conda-envs/psi4.yaml +++ b/devtools/conda-envs/psi4.yaml @@ -2,8 +2,8 @@ name: qcsubmit-test-psi4 channels: - conda-forge - - conda-forge/label/libint_dev # needed for psi4/libint2 - openeye + - conda-forge/label/libint_dev # for psi4 1.8 dependencies: @@ -19,8 +19,9 @@ dependencies: - qcengine >=0.25 - qcelemental >=0.25.1 - - qcfractal >=0.15.7 - - qcfractal-core >=0.15.7 + - qcfractal>0.49 + - qcarchivetesting>0.49 + - qcportal>=0.49 - openeye-toolkits @@ -33,7 +34,6 @@ dependencies: - rdkit - pydantic =1 - pyyaml - - qcportal>=0.15.7, <0.50.0a0 - torsiondrive - basis_set_exchange - typing-extensions @@ -43,3 +43,7 @@ dependencies: - openmmforcefields >=0.9.0 - openff-fragmenter-base >=0.2.0 - openmm + + - pint=0.21 + - openff-units=0.2.1 + - postgresql diff --git a/docs/conf.py b/docs/conf.py index 288f9122..a11b7d94 100644 --- a/docs/conf.py +++ b/docs/conf.py @@ -52,7 +52,7 @@ master_doc = "index" -language = "en" +language = 'en' exclude_patterns = ["_build", "Thumbs.db", ".DS_Store"] @@ -105,10 +105,6 @@ "http://docs.qcarchive.molssi.org/projects/qcelemental/en/latest/", None, ), - "openff.docs": ( - "https://docs.openforcefield.org/en/latest/", - None, - ), } # Set up mathjax. diff --git a/docs/installation.md b/docs/installation.md index f672cfd1..65ce54f7 100644 --- a/docs/installation.md +++ b/docs/installation.md @@ -8,8 +8,6 @@ The recommended way to install QCSubmit is via the `conda` package manger: conda install -c conda-forge openff-qcsubmit ``` -If you do not have Conda installed, see the [OpenFF installation guide](openff.docs:install) - ### Optional dependencies If you have access to the OpenEye toolkits (namely `oechem`, `oequacpac`, `oeomega` and `oedepict`), we recommend installing these also as these can speed up various operations performed by this framework significantly: diff --git a/examples/creating-datasets.ipynb b/examples/creating-datasets.ipynb index df57f03d..7d8bb4d3 100644 --- a/examples/creating-datasets.ipynb +++ b/examples/creating-datasets.ipynb @@ -20,39 +20,37 @@ { "cell_type": "code", "execution_count": 1, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, "outputs": [], "source": [ "import warnings\n", "warnings.filterwarnings('ignore')\n", "import logging\n", "logging.getLogger(\"openff.toolkit\").setLevel(logging.ERROR)" - ], - "metadata": { - "collapsed": false, - "pycharm": { - "name": "#%%\n" - } - } + ] }, { "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, "source": [ "## Creating a dataset factory\n", "\n", "The `openff-qcsubmit` package provides a number of dataset 'factories'. A factory is a reusable object that encodes all the core settings that will be used to curate / compute a dataset from an input list of molecule.\n", "\n", "Here we will begin by creating a 'basic' data set factory:" - ], - "metadata": { - "collapsed": false, - "pycharm": { - "name": "#%% md\n" - } - } + ] }, { "cell_type": "code", - "execution_count": 2, + "execution_count": 1, "metadata": { "pycharm": { "name": "#%% \n" @@ -61,21 +59,23 @@ "outputs": [ { "data": { - "text/plain": "BasicDatasetFactory(qc_specifications={'default': QCSpec(method='B3LYP-D3BJ', basis='DZVP', program='psi4', spec_name='default', spec_description='Standard OpenFF optimization quantum chemistry specification.', store_wavefunction=, implicit_solvent=None), 'ani1ccx': QCSpec(method='ani1ccx', basis=None, program='torchani', spec_name='ani1ccx', spec_description='ANI1ccx standard specification', store_wavefunction=, implicit_solvent=None)}, maxiter=200, driver=, scf_properties=[, , , ], priority='normal', dataset_tags=['openff'], compute_tag='openff', type='BasicDatasetFactory', workflow=[])" + "text/plain": [ + "BasicDatasetFactory(qc_specifications={'default': QCSpec(method='B3LYP-D3BJ', basis='DZVP', program='psi4', spec_name='default', spec_description='Standard OpenFF optimization quantum chemistry specification.', store_wavefunction=, implicit_solvent=None, maxiter=200, scf_properties=[, , , ], keywords={}), 'ani1ccx': QCSpec(method='ani1ccx', basis=None, program='torchani', spec_name='ani1ccx', spec_description='ANI1ccx standard specification', store_wavefunction=, implicit_solvent=None, maxiter=200, scf_properties=[, , , ], keywords={})}, driver=, priority='normal', dataset_tags=['openff'], compute_tag='openff', type='BasicDatasetFactory', workflow=[])" + ] }, - "execution_count": 2, + "execution_count": 1, "metadata": {}, "output_type": "execute_result" } ], "source": [ - "from qcportal.models.common_models import DriverEnum\n", + "from qcportal.singlepoint import SinglepointDriver\n", "\n", "from openff.qcsubmit.factories import BasicDatasetFactory\n", "from openff.qcsubmit.common_structures import QCSpec\n", "\n", "factory = BasicDatasetFactory(\n", - " driver=DriverEnum.energy,\n", + " driver=SinglepointDriver.energy,\n", " qc_specifications={\n", " \"default\": QCSpec(),\n", " \"ani1ccx\": QCSpec(\n", @@ -93,6 +93,11 @@ }, { "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, "source": [ "This factory is responsible for creating a 'basic' dataset that will contain a collection of single point\n", "calculations provided through the energy/gradient/hessian drivers. Dataset factories are also available for\n", @@ -106,17 +111,11 @@ "The default settings are those recommended by the OpenFF Consortium and are currently used in the fitting of the OpenFF force fields.\n", "\n", "Now, lets look at the workflow components that will be used to curate our initial set of molecules:" - ], - "metadata": { - "collapsed": false, - "pycharm": { - "name": "#%% md\n" - } - } + ] }, { "cell_type": "code", - "execution_count": 3, + "execution_count": 2, "metadata": { "pycharm": { "name": "#%%\n" @@ -125,9 +124,11 @@ "outputs": [ { "data": { - "text/plain": "[]" + "text/plain": [ + "[]" + ] }, - "execution_count": 3, + "execution_count": 2, "metadata": {}, "output_type": "execute_result" } @@ -156,7 +157,7 @@ }, { "cell_type": "code", - "execution_count": 4, + "execution_count": 3, "metadata": { "pycharm": { "name": "#%%\n" @@ -197,7 +198,7 @@ }, { "cell_type": "code", - "execution_count": 5, + "execution_count": 4, "metadata": { "pycharm": { "name": "#%%\n" @@ -231,7 +232,7 @@ }, { "cell_type": "code", - "execution_count": 6, + "execution_count": 5, "metadata": { "pycharm": { "name": "#%%\n" @@ -240,9 +241,13 @@ "outputs": [ { "data": { - "text/plain": "[ElementFilter(type='ElementFilter', allowed_elements=[1, 6, 7, 8]),\n MolecularWeightFilter(type='MolecularWeightFilter', minimum_weight=130, maximum_weight=781),\n StandardConformerGenerator(type='StandardConformerGenerator', toolkit='rdkit', rms_cutoff=None, max_conformers=1, clear_existing=True)]" + "text/plain": [ + "[ElementFilter(type='ElementFilter', allowed_elements=[1, 6, 7, 8]),\n", + " MolecularWeightFilter(type='MolecularWeightFilter', minimum_weight=130, maximum_weight=781),\n", + " StandardConformerGenerator(type='StandardConformerGenerator', rms_cutoff=None, max_conformers=1, clear_existing=True)]" + ] }, - "execution_count": 6, + "execution_count": 5, "metadata": {}, "output_type": "execute_result" } @@ -254,7 +259,6 @@ { "cell_type": "markdown", "metadata": { - "collapsed": false, "pycharm": { "name": "#%% md\n" } @@ -265,7 +269,7 @@ }, { "cell_type": "code", - "execution_count": 7, + "execution_count": 6, "metadata": { "pycharm": { "name": "#%%\n" @@ -280,7 +284,6 @@ { "cell_type": "markdown", "metadata": { - "collapsed": false, "pycharm": { "name": "#%% md\n" } @@ -291,7 +294,7 @@ }, { "cell_type": "code", - "execution_count": 8, + "execution_count": 7, "metadata": { "pycharm": { "name": "#%%\n" @@ -311,17 +314,17 @@ " \"spec_name\": \"default\",\r\n", " \"spec_description\": \"Standard OpenFF optimization quantum chemistry specification.\",\r\n", " \"store_wavefunction\": \"none\",\r\n", - " \"implicit_solvent\": null\r\n", + " \"implicit_solvent\": null,\r\n", + " \"maxiter\": 200,\r\n", + " \"scf_properties\": [\r\n", + " \"dipole\",\r\n", + " \"quadrupole\",\r\n", + " \"wiberg_lowdin_indices\",\r\n", + " \"mayer_indices\"\r\n", + " ],\r\n", + " \"keywords\": {}\r\n", " },\r\n", - " \"ani1ccx\": {\r\n", - " \"method\": \"ani1ccx\",\r\n", - " \"basis\": null,\r\n", - " \"program\": \"torchani\",\r\n", - " \"spec_name\": \"ani1ccx\",\r\n", - " \"spec_description\": \"ANI1ccx standard specification\",\r\n", - " \"store_wavefunction\": \"none\",\r\n", - " \"implicit_solvent\": null\r\n", - " }\r\n" + " \"ani1ccx\": {\r\n" ] } ], @@ -342,7 +345,7 @@ }, { "cell_type": "code", - "execution_count": 9, + "execution_count": 8, "metadata": {}, "outputs": [], "source": [ @@ -360,7 +363,7 @@ }, { "cell_type": "code", - "execution_count": 10, + "execution_count": 9, "metadata": { "scrolled": true }, @@ -398,7 +401,6 @@ { "cell_type": "markdown", "metadata": { - "collapsed": false, "pycharm": { "name": "#%% md\n" } @@ -409,7 +411,7 @@ }, { "cell_type": "code", - "execution_count": 11, + "execution_count": 10, "metadata": { "scrolled": true }, @@ -418,18 +420,20 @@ "name": "stderr", "output_type": "stream", "text": [ - "Deduplication : 100%|██████████| 20/20 [00:00<00:00, 686.53it/s]\n", - "ElementFilter : 100%|██████████| 20/20 [00:00<00:00, 476.25it/s]\n", - "MolecularWeightFilter : 100%|██████████| 19/19 [00:00<00:00, 110.36it/s]\n", - "StandardConformerGenerator : 100%|█████████████| 2/2 [00:00<00:00, 8.46it/s]\n", - "Preparation : 100%|█████████████| 2/2 [00:00<00:00, 58.50it/s]\n" + "Deduplication : 100%|██████████| 20/20 [00:00<00:00, 465.41it/s]\n", + "ElementFilter : 100%|███████████| 20/20 [00:04<00:00, 4.51it/s]\n", + "MolecularWeightFilter : 100%|███████████| 19/19 [00:03<00:00, 5.00it/s]\n", + "StandardConformerGenerator : 100%|█████████████| 2/2 [00:02<00:00, 1.22s/it]\n", + "Preparation : 100%|█████████████| 2/2 [00:00<00:00, 48.09it/s]\n" ] }, { "data": { - "text/plain": "BasicDataset(qc_specifications={'default': QCSpec(method='B3LYP-D3BJ', basis='DZVP', program='psi4', spec_name='default', spec_description='Standard OpenFF optimization quantum chemistry specification.', store_wavefunction=, implicit_solvent=None), 'ani1ccx': QCSpec(method='ani1ccx', basis=None, program='torchani', spec_name='ani1ccx', spec_description='ANI1ccx standard specification', store_wavefunction=, implicit_solvent=None)}, maxiter=200, driver=, scf_properties=[, , , ], priority='normal', dataset_tags=['openff'], compute_tag='openff', dataset_name='example-dataset', dataset_tagline='An example dataset.', dataset_type='DataSet', description='An example dataset.', metadata=Metadata(submitter='boothros', creation_date=datetime.date(2021, 6, 22), collection_type='DataSet', dataset_name='example-dataset', short_description='An example dataset.', long_description_url=None, long_description='An example dataset.', elements={'C', 'H', 'N', 'O'}), provenance={'openff-qcsubmit': '0.2.1+43.g60a8b1e.dirty', 'openff-toolkit': '0.9.1', 'openeye': '2019.Oct.2'}, dataset={'c1ccc(cc1)/N=C\\\\NO': DatasetEntry(index='c1ccc(cc1)/N=C\\\\NO', initial_molecules=[Molecule(name='C7H8N2O', formula='C7H8N2O', hash='564b158')], attributes=MoleculeAttributes(canonical_smiles='c1ccc(cc1)N=CNO', canonical_isomeric_smiles='c1ccc(cc1)/N=C\\\\NO', canonical_explicit_hydrogen_smiles='[H]c1c(c(c(c(c1[H])[H])N=C([H])N([H])O[H])[H])[H]', canonical_isomeric_explicit_hydrogen_smiles='[H]c1c(c(c(c(c1[H])[H])/N=C(/[H])\\\\N([H])O[H])[H])[H]', canonical_isomeric_explicit_hydrogen_mapped_smiles='[H:11][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:13])[H:15])/[N:8]=[C:7](/[H:16])\\\\[N:9]([H:17])[O:10][H:18])[H:14])[H:12]', molecular_formula='C7H8N2O', standard_inchi='InChI=1S/C7H8N2O/c10-9-6-8-7-4-2-1-3-5-7/h1-6,10H,(H,8,9)', inchi_key='FEUZPLBUEYBLTN-UHFFFAOYSA-N', fixed_hydrogen_inchi='InChI=1/C7H8N2O/c10-9-6-8-7-4-2-1-3-5-7/h1-6,10H,(H,8,9)/f/h9H/b8-6-', fixed_hydrogen_inchi_key='FEUZPLBUEYBLTN-NAFDMULTNA-N', provenance={'openff-qcsubmit': '0.2.1+43.g60a8b1e.dirty', 'openff-toolkit': '0.9.1', 'openeye': '2019.Oct.2'}), extras={'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:11][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:13])[H:15])/[N:8]=[C:7](/[H:16])\\\\[N:9]([H:17])[O:10][H:18])[H:14])[H:12]'}, keywords={}), 'C1=COC(=C1)C2=CC=CO2': DatasetEntry(index='C1=COC(=C1)C2=CC=CO2', initial_molecules=[Molecule(name='C8H6O2', formula='C8H6O2', hash='06d0a08')], attributes=MoleculeAttributes(canonical_smiles='C1=COC(=C1)C2=CC=CO2', canonical_isomeric_smiles='C1=COC(=C1)C2=CC=CO2', canonical_explicit_hydrogen_smiles='[H]C1=C(OC(=C1[H])C2=C(C(=C(O2)[H])[H])[H])[H]', canonical_isomeric_explicit_hydrogen_smiles='[H]C1=C(OC(=C1[H])C2=C(C(=C(O2)[H])[H])[H])[H]', canonical_isomeric_explicit_hydrogen_mapped_smiles='[H:11][C:1]1=[C:5]([O:9][C:7](=[C:3]1[H:13])[C:8]2=[C:4]([C:2](=[C:6]([O:10]2)[H:16])[H:12])[H:14])[H:15]', molecular_formula='C8H6O2', standard_inchi='InChI=1S/C8H6O2/c1-3-7(9-5-1)8-4-2-6-10-8/h1-6H', inchi_key='UDHZFLBMZZVHRA-UHFFFAOYSA-N', fixed_hydrogen_inchi='InChI=1/C8H6O2/c1-3-7(9-5-1)8-4-2-6-10-8/h1-6H', fixed_hydrogen_inchi_key='UDHZFLBMZZVHRA-UHFFFAOYNA-N', provenance={'openff-qcsubmit': '0.2.1+43.g60a8b1e.dirty', 'openff-toolkit': '0.9.1', 'openeye': '2019.Oct.2'}), extras={'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:11][C:1]1=[C:5]([O:9][C:7](=[C:3]1[H:13])[C:8]2=[C:4]([C:2](=[C:6]([O:10]2)[H:16])[H:12])[H:14])[H:15]'}, keywords={})}, filtered_molecules={'ElementFilter': FilterEntry(component='ElementFilter', component_settings={'type': 'ElementFilter', 'allowed_elements': [1, 6, 7, 8]}, component_provenance={'openff-toolkit': '0.9.1', 'openff-qcsubmit': '0.2.1+43.g60a8b1e.dirty', 'openmm_elements': '7.5'}, molecules=['[H]C([H])([H])C1=NC(=NC1=[N+]=[N-])Cl']), 'MolecularWeightFilter': FilterEntry(component='MolecularWeightFilter', component_settings={'type': 'MolecularWeightFilter', 'minimum_weight': 130, 'maximum_weight': 781}, component_provenance={'openff-toolkit': '0.9.1', 'openff-qcsubmit': '0.2.1+43.g60a8b1e.dirty', 'openmm_units': '7.5'}, molecules=['[H]/N=C(/N([H])[H])\\\\N([H])C1=NN=NN1[H]', '[H]c1c(c([n+](c(c1[H])[H])[H])[H])[H]', '[H]C([H])([H])[N+](C([H])([H])[H])(C([H])([H])[H])[O-]', '[H]C([H])([H])ON([H])C(=O)N([H])[H]', '[H]c1c(c(c2c(c1[H])C(=C(N2[H])[H])[H])[H])[H]', '[H]C(=C([H])O[H])[H]', '[H]C1=C(OC(=C1[O-])[H])[H]', '[H]C([H])([H])C(=O)N([H])O[H]', '[H]C(=[N+](C([H])([H])[H])C([H])([H])[H])[H]', '[H]C(=O)C(=O)[H]', '[H]C(=C([H])[H])[H]', '[H]c1c(c([n+](c(c1[H])[H])[O-])[H])[H]', '[H]C([H])([H])N(C([H])([H])[H])O[H]', '[H]ON(=O)=O', '[H]C(=O)C([H])([H])[H]', '[H]C([H])([H])C([H])([H])[H]', '[H]C1=C(C(C(=C(C1=O)[H])[H])([H])[H])[H]']), 'StandardConformerGenerator': FilterEntry(component='StandardConformerGenerator', component_settings={'type': 'StandardConformerGenerator', 'toolkit': 'rdkit', 'rms_cutoff': None, 'max_conformers': 1, 'clear_existing': True}, component_provenance={'openff-toolkit': '0.9.1', 'openff-qcsubmit': '0.2.1+43.g60a8b1e.dirty', 'rdkit': '2020.09.5'}, molecules=[])})" + "text/plain": [ + "BasicDataset(qc_specifications={'default': QCSpec(method='B3LYP-D3BJ', basis='DZVP', program='psi4', spec_name='default', spec_description='Standard OpenFF optimization quantum chemistry specification.', store_wavefunction=, implicit_solvent=None, maxiter=200, scf_properties=[, , , ], keywords={}), 'ani1ccx': QCSpec(method='ani1ccx', basis=None, program='torchani', spec_name='ani1ccx', spec_description='ANI1ccx standard specification', store_wavefunction=, implicit_solvent=None, maxiter=200, scf_properties=[, , , ], keywords={})}, driver=, priority='normal', dataset_tags=['openff'], compute_tag='openff', dataset_name='example-dataset', dataset_tagline='An example dataset.', type='DataSet', description='An example dataset.', metadata=Metadata(submitter='jeffreywagner', creation_date=datetime.date(2023, 10, 31), collection_type='DataSet', dataset_name='example-dataset', short_description='An example dataset.', long_description_url=None, long_description='An example dataset.', elements={'N', 'C', 'H', 'O'}), provenance={'openff-qcsubmit': '0.5.0+108.g3489932.dirty', 'openff-toolkit': '0.13.1', 'OpenEyeToolkitWrapper': '2023.1.1', 'RDKitToolkitWrapper': '2023.03.1', 'AmberToolsToolkitWrapper': '22.0'}, dataset={'c1ccc(cc1)/N=C\\\\NO': DatasetEntry(index='c1ccc(cc1)/N=C\\\\NO', initial_molecules=[Molecule(name='C7H8N2O', formula='C7H8N2O', hash='dcb3621')], attributes=MoleculeAttributes(canonical_smiles='c1ccc(cc1)N=CNO', canonical_isomeric_smiles='c1ccc(cc1)/N=C\\\\NO', canonical_explicit_hydrogen_smiles='[H]c1c(c(c(c(c1[H])[H])N=C([H])N([H])O[H])[H])[H]', canonical_isomeric_explicit_hydrogen_smiles='[H]c1c(c(c(c(c1[H])[H])/N=C(/[H])\\\\N([H])O[H])[H])[H]', canonical_isomeric_explicit_hydrogen_mapped_smiles='[H:11][c:1]1[c:2]([c:3]([c:4]([c:5]([c:6]1[H:15])[H:14])/[N:7]=[C:8](/[H:16])\\\\[N:9]([H:17])[O:10][H:18])[H:13])[H:12]', molecular_formula='C7H8N2O', standard_inchi='InChI=1S/C7H8N2O/c10-9-6-8-7-4-2-1-3-5-7/h1-6,10H,(H,8,9)', inchi_key='FEUZPLBUEYBLTN-UHFFFAOYSA-N', fixed_hydrogen_inchi='InChI=1/C7H8N2O/c10-9-6-8-7-4-2-1-3-5-7/h1-6,10H,(H,8,9)/f/h9H/b8-6-', fixed_hydrogen_inchi_key='FEUZPLBUEYBLTN-NAFDMULTNA-N', unique_fixed_hydrogen_inchi_keys={'FEUZPLBUEYBLTN-NAFDMULTNA-N'}), extras={'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:11][c:1]1[c:2]([c:3]([c:4]([c:5]([c:6]1[H:15])[H:14])/[N:7]=[C:8](/[H:16])\\\\[N:9]([H:17])[O:10][H:18])[H:13])[H:12]'}, keywords={}), 'C1=COC(=C1)C2=CC=CO2': DatasetEntry(index='C1=COC(=C1)C2=CC=CO2', initial_molecules=[Molecule(name='C8H6O2', formula='C8H6O2', hash='3ebf2bb')], attributes=MoleculeAttributes(canonical_smiles='C1=COC(=C1)C2=CC=CO2', canonical_isomeric_smiles='C1=COC(=C1)C2=CC=CO2', canonical_explicit_hydrogen_smiles='[H]C1=C(OC(=C1[H])C2=C(C(=C(O2)[H])[H])[H])[H]', canonical_isomeric_explicit_hydrogen_smiles='[H]C1=C(OC(=C1[H])C2=C(C(=C(O2)[H])[H])[H])[H]', canonical_isomeric_explicit_hydrogen_mapped_smiles='[H:11][C:1]1=[C:5]([O:4][C:3](=[C:2]1[H:12])[C:6]2=[C:7]([C:8](=[C:9]([O:10]2)[H:16])[H:15])[H:14])[H:13]', molecular_formula='C8H6O2', standard_inchi='InChI=1S/C8H6O2/c1-3-7(9-5-1)8-4-2-6-10-8/h1-6H', inchi_key='UDHZFLBMZZVHRA-UHFFFAOYSA-N', fixed_hydrogen_inchi='InChI=1/C8H6O2/c1-3-7(9-5-1)8-4-2-6-10-8/h1-6H', fixed_hydrogen_inchi_key='UDHZFLBMZZVHRA-UHFFFAOYNA-N', unique_fixed_hydrogen_inchi_keys={'UDHZFLBMZZVHRA-UHFFFAOYNA-N'}), extras={'canonical_isomeric_explicit_hydrogen_mapped_smiles': '[H:11][C:1]1=[C:5]([O:4][C:3](=[C:2]1[H:12])[C:6]2=[C:7]([C:8](=[C:9]([O:10]2)[H:16])[H:15])[H:14])[H:13]'}, keywords={})}, filtered_molecules={'ElementFilter': FilterEntry(component='ElementFilter', component_settings={'type': 'ElementFilter', 'allowed_elements': [1, 6, 7, 8]}, component_provenance={'openff-toolkit': '0.13.1', 'openff-qcsubmit': '0.5.0+108.g3489932.dirty', 'OpenEyeToolkitWrapper': '2023.1.1', 'RDKitToolkitWrapper': '2023.03.1', 'AmberToolsToolkitWrapper': '22.0', 'openmm_elements': '8.0'}, molecules=['[H]C([H])([H])C1=NC(=NC1=[N+]=[N-])Cl']), 'MolecularWeightFilter': FilterEntry(component='MolecularWeightFilter', component_settings={'type': 'MolecularWeightFilter', 'minimum_weight': 130, 'maximum_weight': 781}, component_provenance={'openff-toolkit': '0.13.1', 'openff-qcsubmit': '0.5.0+108.g3489932.dirty', 'OpenEyeToolkitWrapper': '2023.1.1', 'RDKitToolkitWrapper': '2023.03.1', 'AmberToolsToolkitWrapper': '22.0'}, molecules=['[H]/N=C(/N([H])[H])\\\\N([H])C1=NN=NN1[H]', '[H]c1c(c([n+](c(c1[H])[H])[H])[H])[H]', '[H]C([H])([H])[N+](C([H])([H])[H])(C([H])([H])[H])[O-]', '[H]C([H])([H])ON([H])C(=O)N([H])[H]', '[H]c1c(c(c2c(c1[H])C(=C(N2[H])[H])[H])[H])[H]', '[H]C(=C([H])O[H])[H]', '[H]C1=C(OC(=C1[O-])[H])[H]', '[H]C([H])([H])C(=O)N([H])O[H]', '[H]C(=[N+](C([H])([H])[H])C([H])([H])[H])[H]', '[H]C(=O)C(=O)[H]', '[H]C(=C([H])[H])[H]', '[H]c1c(c([n+](c(c1[H])[H])[O-])[H])[H]', '[H]C([H])([H])N(C([H])([H])[H])O[H]', '[H]ON(=O)=O', '[H]C(=O)C([H])([H])[H]', '[H]C([H])([H])C([H])([H])[H]', '[H]C1=C(C(C(=C(C1=O)[H])[H])([H])[H])[H]']), 'StandardConformerGenerator': FilterEntry(component='StandardConformerGenerator', component_settings={'type': 'StandardConformerGenerator', 'rms_cutoff': None, 'max_conformers': 1, 'clear_existing': True}, component_provenance={'openff-toolkit': '0.13.1', 'openff-qcsubmit': '0.5.0+108.g3489932.dirty', 'OpenEyeToolkitWrapper': '2023.1.1', 'RDKitToolkitWrapper': '2023.03.1', 'AmberToolsToolkitWrapper': '22.0'}, molecules=[])})" + ] }, - "execution_count": 11, + "execution_count": 10, "metadata": {}, "output_type": "execute_result" } @@ -446,89 +450,93 @@ }, { "cell_type": "markdown", - "source": [ - "We can easily see how many molecules the dataset contains after filtering:" - ], "metadata": { - "collapsed": false, "pycharm": { "name": "#%% md\n" } - } + }, + "source": [ + "We can easily see how many molecules the dataset contains after filtering:" + ] }, { "cell_type": "code", - "execution_count": 12, + "execution_count": 11, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, "outputs": [ { "data": { - "text/plain": "2" + "text/plain": [ + "2" + ] }, - "execution_count": 12, + "execution_count": 11, "metadata": {}, "output_type": "execute_result" } ], "source": [ "dataset.n_molecules" - ], - "metadata": { - "collapsed": false, - "pycharm": { - "name": "#%%\n" - } - } + ] }, { "cell_type": "markdown", - "source": [ - "and how many QC 'records' will be computed for this dataset:" - ], "metadata": { - "collapsed": false, "pycharm": { "name": "#%% md\n" } - } + }, + "source": [ + "and how many QC 'records' will be computed for this dataset:" + ] }, { "cell_type": "code", - "execution_count": 13, + "execution_count": 12, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, "outputs": [ { "data": { - "text/plain": "2" + "text/plain": [ + "2" + ] }, - "execution_count": 13, + "execution_count": 12, "metadata": {}, "output_type": "execute_result" } ], "source": [ "dataset.n_records" - ], - "metadata": { - "collapsed": false, - "pycharm": { - "name": "#%%\n" - } - } + ] }, { "cell_type": "markdown", - "source": [ - "We can iterate over the molecules in the dataset:" - ], "metadata": { - "collapsed": false, "pycharm": { "name": "#%% md\n" } - } + }, + "source": [ + "We can iterate over the molecules in the dataset:" + ] }, { "cell_type": "code", - "execution_count": 14, + "execution_count": 13, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, "outputs": [ { "name": "stdout", @@ -542,29 +550,27 @@ "source": [ "for molecule in dataset.molecules:\n", " print(molecule.to_smiles(explicit_hydrogens=False))" - ], - "metadata": { - "collapsed": false, - "pycharm": { - "name": "#%%\n" - } - } + ] }, { "cell_type": "markdown", - "source": [ - "as well as those that were filtered out during its construction:" - ], "metadata": { - "collapsed": false, "pycharm": { "name": "#%% md\n" } - } + }, + "source": [ + "as well as those that were filtered out during its construction:" + ] }, { "cell_type": "code", - "execution_count": 15, + "execution_count": 14, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, "outputs": [ { "name": "stdout", @@ -594,18 +600,11 @@ "source": [ "for molecule in dataset.filtered:\n", " print(molecule.to_smiles(explicit_hydrogens=False))" - ], - "metadata": { - "collapsed": false, - "pycharm": { - "name": "#%%\n" - } - } + ] }, { "cell_type": "markdown", "metadata": { - "collapsed": false, "pycharm": { "name": "#%% md\n" } @@ -616,7 +615,7 @@ }, { "cell_type": "code", - "execution_count": 16, + "execution_count": 15, "metadata": {}, "outputs": [], "source": [ @@ -625,19 +624,18 @@ }, { "cell_type": "markdown", - "source": [ - "and the molecules it contains can be exported to various formats:" - ], "metadata": { - "collapsed": false, "pycharm": { "name": "#%% md\n" } - } + }, + "source": [ + "and the molecules it contains can be exported to various formats:" + ] }, { "cell_type": "code", - "execution_count": 17, + "execution_count": 16, "metadata": {}, "outputs": [], "source": [ @@ -659,22 +657,28 @@ }, { "cell_type": "code", - "execution_count": 18, - "outputs": [], - "source": [ - "dataset.visualize(\"example-dataset.pdf\")" - ], + "execution_count": 17, "metadata": { - "collapsed": false, "pycharm": { "name": "#%%\n" } - } + }, + "outputs": [], + "source": [ + "dataset.visualize(\"example-dataset.pdf\")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] } ], "metadata": { "kernelspec": { - "display_name": "Python 3", + "display_name": "Python 3 (ipykernel)", "language": "python", "name": "python3" }, @@ -688,9 +692,9 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.7.8" + "version": "3.10.11" } }, "nbformat": 4, "nbformat_minor": 1 -} \ No newline at end of file +} diff --git a/examples/retrieving-results.ipynb b/examples/retrieving-results.ipynb index 36f44a11..95b8db00 100644 --- a/examples/retrieving-results.ipynb +++ b/examples/retrieving-results.ipynb @@ -2,6 +2,7 @@ "cells": [ { "cell_type": "markdown", + "metadata": {}, "source": [ "# Retrieving Result Collections\n", "\n", @@ -20,14 +21,16 @@ "[QCArchive]: https://qcarchive.molssi.org/\n", "\n", "For the sake of clarity all verbose warnings will be disabled in this tutorial:" - ], - "metadata": { - "collapsed": false - } + ] }, { "cell_type": "code", "execution_count": 1, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, "outputs": [], "source": [ "import warnings\n", @@ -35,16 +38,15 @@ "warnings.filterwarnings('ignore')\n", "import logging\n", "logging.getLogger(\"openff.toolkit\").setLevel(logging.ERROR)" - ], - "metadata": { - "collapsed": false, - "pycharm": { - "name": "#%%\n" - } - } + ] }, { "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, "source": [ "## Retrieving result collections\n", "\n", @@ -63,34 +65,26 @@ "\n", "We begin by creating a QCPortal `FractalClient` instance that will allow us to communicate with the running\n", "server. By default, `FractalClient` connects to the main QCArchive server:" - ], - "metadata": { - "collapsed": false, - "pycharm": { - "name": "#%% md\n" - } - } + ] }, { "cell_type": "code", "execution_count": 2, - "outputs": [], - "source": [ - "from qcportal import FractalClient\n", - "\n", - "qc_client = FractalClient()" - ], "metadata": { - "collapsed": false, "pycharm": { "name": "#%%\n" } - } + }, + "outputs": [], + "source": [ + "from qcportal import PortalClient\n", + "\n", + "qc_client = PortalClient(\"https://api.qcarchive.molssi.org:443\")" + ] }, { "cell_type": "markdown", "metadata": { - "collapsed": false, "pycharm": { "name": "#%% md\n" } @@ -104,14 +98,31 @@ { "cell_type": "code", "execution_count": 3, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ - "entries={'https://api.qcarchive.molssi.org:443/': [BasicResult(type='basic', record_id='32651903', cmiles='[H:7][C:1]([H:8])([C:3]([H:11])([C:2]([H:9])([H:10])[O:5][H:13])[O:6][H:14])[O:4][H:12]', inchi_key='PEDCQBHIVMGVHV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652118', cmiles='[H:7][C:1]([H:8])([C:3]([H:11])([C:2]([H:9])([H:10])[O:5][H:13])[O:6][H:14])[O:4][H:12]', inchi_key='PEDCQBHIVMGVHV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651833', cmiles='[H:7][C:1]([H:8])([C:3]([H:11])([C:2]([H:9])([H:10])[O:5][H:13])[O:6][H:14])[O:4][H:12]', inchi_key='PEDCQBHIVMGVHV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652048', cmiles='[H:7][C:1]([H:8])([C:3]([H:11])([C:2]([H:9])([H:10])[O:5][H:13])[O:6][H:14])[O:4][H:12]', inchi_key='PEDCQBHIVMGVHV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651858', cmiles='[H:7][C:1]([H:8])([C:3]([H:11])([C:2]([H:9])([H:10])[O:5][H:13])[O:6][H:14])[O:4][H:12]', inchi_key='PEDCQBHIVMGVHV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652073', cmiles='[H:7][C:1]([H:8])([C:3]([H:11])([C:2]([H:9])([H:10])[O:5][H:13])[O:6][H:14])[O:4][H:12]', inchi_key='PEDCQBHIVMGVHV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651766', cmiles='[H:7][C:1]([H:8])([C:3]([H:11])([C:2]([H:9])([H:10])[O:5][H:13])[O:6][H:14])[O:4][H:12]', inchi_key='PEDCQBHIVMGVHV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651981', cmiles='[H:7][C:1]([H:8])([C:3]([H:11])([C:2]([H:9])([H:10])[O:5][H:13])[O:6][H:14])[O:4][H:12]', inchi_key='PEDCQBHIVMGVHV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651736', cmiles='[H:7][C:1]([H:8])([C:3]([H:11])([C:2]([H:9])([H:10])[O:5][H:13])[O:6][H:14])[O:4][H:12]', inchi_key='PEDCQBHIVMGVHV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651951', cmiles='[H:7][C:1]([H:8])([C:3]([H:11])([C:2]([H:9])([H:10])[O:5][H:13])[O:6][H:14])[O:4][H:12]', inchi_key='PEDCQBHIVMGVHV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651834', 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BasicResult(type='basic', record_id='32652081', cmiles='[H:8][C:1]1([C:2]([C:4]([C:6]([C:5]([C:3]1([H:12])[H:13])([H:16])[H:17])([H:18])[C:7]([H:19])([H:20])[H:21])([H:14])[H:15])([H:10])[H:11])[H:9]', inchi_key='UAEPNZWRGJTJPN-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651773', cmiles='[H:6][C:1](=[C:2]([C:4]([H:10])([H:11])[H:12])[C:5]([H:13])([H:14])[H:15])[C:3]([H:7])([H:8])[H:9]', inchi_key='BKOOMYPCSUNDGP-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651988', cmiles='[H:6][C:1](=[C:2]([C:4]([H:10])([H:11])[H:12])[C:5]([H:13])([H:14])[H:15])[C:3]([H:7])([H:8])[H:9]', inchi_key='BKOOMYPCSUNDGP-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651862', cmiles='[H:10][C:3]([H:11])([H:12])[C:6]([H:19])([H:20])[C:1](=[O:8])[C:2](=[O:9])[C:7]([H:21])([C:4]([H:13])([H:14])[H:15])[C:5]([H:16])([H:17])[H:18]', inchi_key='VYDFLMCRLHTTEX-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652077', cmiles='[H:10][C:3]([H:11])([H:12])[C:6]([H:19])([H:20])[C:1](=[O:8])[C:2](=[O:9])[C:7]([H:21])([C:4]([H:13])([H:14])[H:15])[C:5]([H:16])([H:17])[H:18]', inchi_key='VYDFLMCRLHTTEX-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651857', cmiles='[H:10][C:3]([H:11])([H:12])[C:6]([H:19])([H:20])[C:1](=[O:8])[C:2](=[O:9])[C:7]([H:21])([C:4]([H:13])([H:14])[H:15])[C:5]([H:16])([H:17])[H:18]', inchi_key='VYDFLMCRLHTTEX-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652072', cmiles='[H:10][C:3]([H:11])([H:12])[C:6]([H:19])([H:20])[C:1](=[O:8])[C:2](=[O:9])[C:7]([H:21])([C:4]([H:13])([H:14])[H:15])[C:5]([H:16])([H:17])[H:18]', inchi_key='VYDFLMCRLHTTEX-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651893', cmiles='[H:10][C:3]([H:11])([H:12])[C:6]([H:19])([H:20])[C:1](=[O:8])[C:2](=[O:9])[C:7]([H:21])([C:4]([H:13])([H:14])[H:15])[C:5]([H:16])([H:17])[H:18]', inchi_key='VYDFLMCRLHTTEX-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652108', cmiles='[H:10][C:3]([H:11])([H:12])[C:6]([H:19])([H:20])[C:1](=[O:8])[C:2](=[O:9])[C:7]([H:21])([C:4]([H:13])([H:14])[H:15])[C:5]([H:16])([H:17])[H:18]', inchi_key='VYDFLMCRLHTTEX-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651784', cmiles='[H:10][C:3]([H:11])([H:12])[C:6]([H:19])([H:20])[C:1](=[O:8])[C:2](=[O:9])[C:7]([H:21])([C:4]([H:13])([H:14])[H:15])[C:5]([H:16])([H:17])[H:18]', inchi_key='VYDFLMCRLHTTEX-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651999', cmiles='[H:10][C:3]([H:11])([H:12])[C:6]([H:19])([H:20])[C:1](=[O:8])[C:2](=[O:9])[C:7]([H:21])([C:4]([H:13])([H:14])[H:15])[C:5]([H:16])([H:17])[H:18]', inchi_key='VYDFLMCRLHTTEX-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651700', cmiles='[H:10][C:3]([H:11])([H:12])[C:6]([H:19])([H:20])[C:1](=[O:8])[C:2](=[O:9])[C:7]([H:21])([C:4]([H:13])([H:14])[H:15])[C:5]([H:16])([H:17])[H:18]', inchi_key='VYDFLMCRLHTTEX-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651915', cmiles='[H:10][C:3]([H:11])([H:12])[C:6]([H:19])([H:20])[C:1](=[O:8])[C:2](=[O:9])[C:7]([H:21])([C:4]([H:13])([H:14])[H:15])[C:5]([H:16])([H:17])[H:18]', inchi_key='VYDFLMCRLHTTEX-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651901', cmiles='[H:8][C:3]([H:9])([H:10])[C:1](=[O:6])[C:2](=[O:7])[C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]', inchi_key='TZMFJUDUGYTVRY-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652116', cmiles='[H:8][C:3]([H:9])([H:10])[C:1](=[O:6])[C:2](=[O:7])[C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]', inchi_key='TZMFJUDUGYTVRY-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651904', cmiles='[H:8][C:3]([H:9])([H:10])[C:1](=[O:6])[C:2](=[O:7])[C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]', inchi_key='TZMFJUDUGYTVRY-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652119', cmiles='[H:8][C:3]([H:9])([H:10])[C:1](=[O:6])[C:2](=[O:7])[C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]', inchi_key='TZMFJUDUGYTVRY-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651894', cmiles='[H:8][C:3]([H:9])([H:10])[C:1](=[O:6])[C:2](=[O:7])[C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]', inchi_key='TZMFJUDUGYTVRY-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652109', cmiles='[H:8][C:3]([H:9])([H:10])[C:1](=[O:6])[C:2](=[O:7])[C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]', inchi_key='TZMFJUDUGYTVRY-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651777', cmiles='[H:6][C:2]([H:7])([H:8])[C:1](=[O:5])[C:4]([H:12])([H:13])[C:3]([H:9])([H:10])[H:11]', inchi_key='ZWEHNKRNPOVVGH-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651992', cmiles='[H:6][C:2]([H:7])([H:8])[C:1](=[O:5])[C:4]([H:12])([H:13])[C:3]([H:9])([H:10])[H:11]', inchi_key='ZWEHNKRNPOVVGH-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651806', cmiles='[H:7][C:2]([H:8])([H:9])[C:4]([H:13])([H:14])[C:1](=[O:6])[C:5]([H:15])([H:16])[C:3]([H:10])([H:11])[H:12]', inchi_key='FDPIMTJIUBPUKL-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652021', cmiles='[H:7][C:2]([H:8])([H:9])[C:4]([H:13])([H:14])[C:1](=[O:6])[C:5]([H:15])([H:16])[C:3]([H:10])([H:11])[H:12]', inchi_key='FDPIMTJIUBPUKL-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651885', cmiles='[H:7][C:2]([H:8])([H:9])[C:4]([H:13])([H:14])[C:1](=[O:5])[O:6][C:3]([H:10])([H:11])[H:12]', inchi_key='RJUFJBKOKNCXHH-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652100', cmiles='[H:7][C:2]([H:8])([H:9])[C:4]([H:13])([H:14])[C:1](=[O:5])[O:6][C:3]([H:10])([H:11])[H:12]', inchi_key='RJUFJBKOKNCXHH-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651768', cmiles='[H:8][C:2]([H:9])([H:10])[C:4]([H:14])([H:15])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='FKRCODPIKNYEAC-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651983', cmiles='[H:8][C:2]([H:9])([H:10])[C:4]([H:14])([H:15])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='FKRCODPIKNYEAC-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651832', cmiles='[H:8][C:2]([H:9])([H:10])[C:4]([H:14])([H:15])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='FKRCODPIKNYEAC-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652047', cmiles='[H:8][C:2]([H:9])([H:10])[C:4]([H:14])([H:15])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='FKRCODPIKNYEAC-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651805', cmiles='[H:8][C:2]([H:9])([H:10])[C:4]([H:14])([H:15])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='FKRCODPIKNYEAC-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652020', cmiles='[H:8][C:2]([H:9])([H:10])[C:4]([H:14])([H:15])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='FKRCODPIKNYEAC-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651878', cmiles='[H:8][C:2]([H:9])([H:10])[C:4]([H:14])([H:15])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='FKRCODPIKNYEAC-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652093', cmiles='[H:8][C:2]([H:9])([H:10])[C:4]([H:14])([H:15])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='FKRCODPIKNYEAC-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651727', cmiles='[H:8][C:2]([H:9])([H:10])[C:4]([H:14])([H:15])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='FKRCODPIKNYEAC-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651942', cmiles='[H:8][C:2]([H:9])([H:10])[C:4]([H:14])([H:15])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='FKRCODPIKNYEAC-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651785', cmiles='[H:7][C:1]([H:8])([H:9])[C:4]([H:16])([H:17])[C:5]([C:2]([H:10])([H:11])[H:12])([C:3]([H:13])([H:14])[H:15])[O:6][H:18]', inchi_key='MSXVEPNJUHWQHW-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652000', cmiles='[H:7][C:1]([H:8])([H:9])[C:4]([H:16])([H:17])[C:5]([C:2]([H:10])([H:11])[H:12])([C:3]([H:13])([H:14])[H:15])[O:6][H:18]', inchi_key='MSXVEPNJUHWQHW-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651782', cmiles='[H:9][C:1]([H:10])([H:11])[C:5]([H:21])([H:22])[C:7]([C:3]([H:15])([H:16])[H:17])([C:4]([H:18])([H:19])[H:20])[O:8][C:6]([H:23])([H:24])[C:2]([H:12])([H:13])[H:14]', inchi_key='KFRVYYGHSPLXSZ-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651997', cmiles='[H:9][C:1]([H:10])([H:11])[C:5]([H:21])([H:22])[C:7]([C:3]([H:15])([H:16])[H:17])([C:4]([H:18])([H:19])[H:20])[O:8][C:6]([H:23])([H:24])[C:2]([H:12])([H:13])[H:14]', inchi_key='KFRVYYGHSPLXSZ-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651740', cmiles='[H:7][C:2]([H:8])([H:9])[C:1](=[O:6])[C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[C:3]([H:10])([H:11])[H:12]', inchi_key='XNLICIUVMPYHGG-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651955', cmiles='[H:7][C:2]([H:8])([H:9])[C:1](=[O:6])[C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[C:3]([H:10])([H:11])[H:12]', inchi_key='XNLICIUVMPYHGG-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651701', cmiles='[H:8][C:2]([H:9])([H:10])[C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:1](=[O:6])[O:7][C:3]([H:11])([H:12])[H:13]', inchi_key='UUIQMZJEGPQKFD-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651916', cmiles='[H:8][C:2]([H:9])([H:10])[C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:1](=[O:6])[O:7][C:3]([H:11])([H:12])[H:13]', inchi_key='UUIQMZJEGPQKFD-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651693', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:3]([H:13])([H:14])[H:15]', inchi_key='HUAZGNHGCJGYNP-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651908', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:3]([H:13])([H:14])[H:15]', inchi_key='HUAZGNHGCJGYNP-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651747', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:3]([H:13])([H:14])[H:15]', inchi_key='HUAZGNHGCJGYNP-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651962', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:3]([H:13])([H:14])[H:15]', inchi_key='HUAZGNHGCJGYNP-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651831', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:3]([H:13])([H:14])[H:15]', inchi_key='HUAZGNHGCJGYNP-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652046', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:3]([H:13])([H:14])[H:15]', inchi_key='HUAZGNHGCJGYNP-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651835', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:3]([H:13])([H:14])[H:15]', inchi_key='HUAZGNHGCJGYNP-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652050', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:3]([H:13])([H:14])[H:15]', inchi_key='HUAZGNHGCJGYNP-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651855', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:3]([H:13])([H:14])[H:15]', inchi_key='HUAZGNHGCJGYNP-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652070', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:3]([H:13])([H:14])[H:15]', inchi_key='HUAZGNHGCJGYNP-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651729', cmiles='[H:8][C:2]([H:9])([H:10])[C:1](=[O:7])[C:4]([H:14])([H:15])[C:6]([H:18])([H:19])[C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='QQZOPKMRPOGIEB-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651944', cmiles='[H:8][C:2]([H:9])([H:10])[C:1](=[O:7])[C:4]([H:14])([H:15])[C:6]([H:18])([H:19])[C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='QQZOPKMRPOGIEB-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651839', cmiles='[H:8][C:2]([H:9])([H:10])[C:1](=[O:7])[C:4]([H:14])([H:15])[C:6]([H:18])([H:19])[C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='QQZOPKMRPOGIEB-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652054', cmiles='[H:8][C:2]([H:9])([H:10])[C:1](=[O:7])[C:4]([H:14])([H:15])[C:6]([H:18])([H:19])[C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='QQZOPKMRPOGIEB-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651774', cmiles='[H:8][C:2]([H:9])([H:10])[C:1](=[O:7])[C:4]([H:14])([H:15])[C:6]([H:18])([H:19])[C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='QQZOPKMRPOGIEB-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651989', cmiles='[H:8][C:2]([H:9])([H:10])[C:1](=[O:7])[C:4]([H:14])([H:15])[C:6]([H:18])([H:19])[C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='QQZOPKMRPOGIEB-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651874', cmiles='[H:9][C:2]([H:10])([H:11])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:3]([H:12])([H:13])[H:14]', inchi_key='HNBDRPTVWVGKBR-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652089', cmiles='[H:9][C:2]([H:10])([H:11])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:3]([H:12])([H:13])[H:14]', inchi_key='HNBDRPTVWVGKBR-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651737', cmiles='[H:9][C:2]([H:10])([H:11])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:3]([H:12])([H:13])[H:14]', inchi_key='HNBDRPTVWVGKBR-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651952', cmiles='[H:9][C:2]([H:10])([H:11])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:3]([H:12])([H:13])[H:14]', inchi_key='HNBDRPTVWVGKBR-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651896', cmiles='[H:9][C:2]([H:10])([H:11])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:3]([H:12])([H:13])[H:14]', inchi_key='HNBDRPTVWVGKBR-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652111', cmiles='[H:9][C:2]([H:10])([H:11])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:3]([H:12])([H:13])[H:14]', inchi_key='HNBDRPTVWVGKBR-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651746', cmiles='[H:9][C:2]([H:10])([H:11])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:3]([H:12])([H:13])[H:14]', inchi_key='HNBDRPTVWVGKBR-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651961', cmiles='[H:9][C:2]([H:10])([H:11])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:3]([H:12])([H:13])[H:14]', inchi_key='HNBDRPTVWVGKBR-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651728', cmiles='[H:9][C:2]([H:10])([H:11])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:3]([H:12])([H:13])[H:14]', inchi_key='HNBDRPTVWVGKBR-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651943', cmiles='[H:9][C:2]([H:10])([H:11])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:3]([H:12])([H:13])[H:14]', inchi_key='HNBDRPTVWVGKBR-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651723', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:3]([H:13])([H:14])[H:15]', inchi_key='ICMAFTSLXCXHRK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651938', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:3]([H:13])([H:14])[H:15]', inchi_key='ICMAFTSLXCXHRK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651726', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:3]([H:13])([H:14])[H:15]', inchi_key='ICMAFTSLXCXHRK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651941', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:3]([H:13])([H:14])[H:15]', inchi_key='ICMAFTSLXCXHRK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651761', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:3]([H:13])([H:14])[H:15]', inchi_key='ICMAFTSLXCXHRK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651976', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:3]([H:13])([H:14])[H:15]', inchi_key='ICMAFTSLXCXHRK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651703', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:3]([H:13])([H:14])[H:15]', inchi_key='ICMAFTSLXCXHRK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651918', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:3]([H:13])([H:14])[H:15]', inchi_key='ICMAFTSLXCXHRK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651812', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:3]([H:13])([H:14])[H:15]', inchi_key='ICMAFTSLXCXHRK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652027', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:3]([H:13])([H:14])[H:15]', inchi_key='ICMAFTSLXCXHRK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651795', cmiles='[H:6][C:1]([H:7])([H:8])[C:3]([H:12])([H:13])[C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:2]([H:9])([H:10])[H:11]', inchi_key='OFBQJSOFQDEBGM-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652010', cmiles='[H:6][C:1]([H:7])([H:8])[C:3]([H:12])([H:13])[C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:2]([H:9])([H:10])[H:11]', inchi_key='OFBQJSOFQDEBGM-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651851', cmiles='[H:7][C:1](=[C:2]([H:9])[C:4]([H:13])([H:14])[C:6]([H:17])([H:18])[C:5]([H:15])([H:16])[C:3]([H:10])([H:11])[H:12])[H:8]', inchi_key='LIKMAJRDDDTEIG-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652066', cmiles='[H:7][C:1](=[C:2]([H:9])[C:4]([H:13])([H:14])[C:6]([H:17])([H:18])[C:5]([H:15])([H:16])[C:3]([H:10])([H:11])[H:12])[H:8]', inchi_key='LIKMAJRDDDTEIG-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651870', cmiles='[H:7][C:1](=[C:2]([H:9])[C:4]([H:13])([H:14])[C:6]([H:17])([H:18])[C:5]([H:15])([H:16])[C:3]([H:10])([H:11])[H:12])[H:8]', inchi_key='LIKMAJRDDDTEIG-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652085', cmiles='[H:7][C:1](=[C:2]([H:9])[C:4]([H:13])([H:14])[C:6]([H:17])([H:18])[C:5]([H:15])([H:16])[C:3]([H:10])([H:11])[H:12])[H:8]', inchi_key='LIKMAJRDDDTEIG-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651797', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:8])[C:4]([H:15])([H:16])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='CATSNJVOTSVZJV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652012', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:8])[C:4]([H:15])([H:16])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='CATSNJVOTSVZJV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651725', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:8])[C:4]([H:15])([H:16])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='CATSNJVOTSVZJV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651940', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:8])[C:4]([H:15])([H:16])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='CATSNJVOTSVZJV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651745', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:8])[C:4]([H:15])([H:16])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='CATSNJVOTSVZJV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651960', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:8])[C:4]([H:15])([H:16])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='CATSNJVOTSVZJV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651719', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:8])[C:4]([H:15])([H:16])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='CATSNJVOTSVZJV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651934', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:8])[C:4]([H:15])([H:16])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='CATSNJVOTSVZJV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651739', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:8])[C:4]([H:15])([H:16])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='CATSNJVOTSVZJV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651954', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:8])[C:4]([H:15])([H:16])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='CATSNJVOTSVZJV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651877', cmiles='[H:7][C:1]([H:8])([H:9])[C:3]([H:13])([H:14])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:4]([H:15])([H:16])[C:2]([H:10])([H:11])[H:12]', inchi_key='VLKZOEOYAKHREP-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652092', cmiles='[H:7][C:1]([H:8])([H:9])[C:3]([H:13])([H:14])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:4]([H:15])([H:16])[C:2]([H:10])([H:11])[H:12]', inchi_key='VLKZOEOYAKHREP-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651852', cmiles='[H:8][C:1]([H:9])([H:10])[C:3]([H:14])([H:15])[C:5]([H:18])([H:19])[C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:2]([H:11])([H:12])[H:13]', inchi_key='IMNFDUFMRHMDMM-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652067', cmiles='[H:8][C:1]([H:9])([H:10])[C:3]([H:14])([H:15])[C:5]([H:18])([H:19])[C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:2]([H:11])([H:12])[H:13]', inchi_key='IMNFDUFMRHMDMM-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651856', cmiles='[H:8][C:1]([H:9])([H:10])[C:3]([H:14])([H:15])[C:5]([H:18])([H:19])[C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:2]([H:11])([H:12])[H:13]', inchi_key='IMNFDUFMRHMDMM-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652071', cmiles='[H:8][C:1]([H:9])([H:10])[C:3]([H:14])([H:15])[C:5]([H:18])([H:19])[C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:2]([H:11])([H:12])[H:13]', inchi_key='IMNFDUFMRHMDMM-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651705', cmiles='[H:9][C:1]([H:10])([H:11])[C:3]([H:15])([H:16])[C:5]([H:19])([H:20])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:6]([H:21])([H:22])[C:4]([H:17])([H:18])[C:2]([H:12])([H:13])[H:14]', inchi_key='TVMXDCGIABBOFY-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651920', cmiles='[H:9][C:1]([H:10])([H:11])[C:3]([H:15])([H:16])[C:5]([H:19])([H:20])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:6]([H:21])([H:22])[C:4]([H:17])([H:18])[C:2]([H:12])([H:13])[H:14]', inchi_key='TVMXDCGIABBOFY-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651842', cmiles='[H:9][C:1]([H:10])([H:11])[C:3]([H:15])([H:16])[C:5]([H:19])([H:20])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:6]([H:21])([H:22])[C:4]([H:17])([H:18])[C:2]([H:12])([H:13])[H:14]', inchi_key='TVMXDCGIABBOFY-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652057', cmiles='[H:9][C:1]([H:10])([H:11])[C:3]([H:15])([H:16])[C:5]([H:19])([H:20])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:6]([H:21])([H:22])[C:4]([H:17])([H:18])[C:2]([H:12])([H:13])[H:14]', inchi_key='TVMXDCGIABBOFY-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651744', cmiles='[H:9][C:1]([H:10])([H:11])[C:3]([H:15])([H:16])[C:5]([H:19])([H:20])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:6]([H:21])([H:22])[C:4]([H:17])([H:18])[C:2]([H:12])([H:13])[H:14]', inchi_key='TVMXDCGIABBOFY-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651959', cmiles='[H:9][C:1]([H:10])([H:11])[C:3]([H:15])([H:16])[C:5]([H:19])([H:20])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:6]([H:21])([H:22])[C:4]([H:17])([H:18])[C:2]([H:12])([H:13])[H:14]', inchi_key='TVMXDCGIABBOFY-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651864', cmiles='[H:9][C:1]([H:10])([H:11])[C:3]([H:15])([H:16])[C:5]([H:19])([H:20])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:6]([H:21])([H:22])[C:4]([H:17])([H:18])[C:2]([H:12])([H:13])[H:14]', inchi_key='TVMXDCGIABBOFY-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652079', cmiles='[H:9][C:1]([H:10])([H:11])[C:3]([H:15])([H:16])[C:5]([H:19])([H:20])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:6]([H:21])([H:22])[C:4]([H:17])([H:18])[C:2]([H:12])([H:13])[H:14]', inchi_key='TVMXDCGIABBOFY-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651713', cmiles='[H:9][C:1]([H:10])([H:11])[C:3]([H:15])([H:16])[C:5]([H:19])([H:20])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:6]([H:21])([H:22])[C:4]([H:17])([H:18])[C:2]([H:12])([H:13])[H:14]', inchi_key='TVMXDCGIABBOFY-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651928', cmiles='[H:9][C:1]([H:10])([H:11])[C:3]([H:15])([H:16])[C:5]([H:19])([H:20])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:6]([H:21])([H:22])[C:4]([H:17])([H:18])[C:2]([H:12])([H:13])[H:14]', inchi_key='TVMXDCGIABBOFY-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651730', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[C:9]([H:28])([H:29])[C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='BKIMMITUMNQMOS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651945', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[C:9]([H:28])([H:29])[C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='BKIMMITUMNQMOS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651707', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[C:9]([H:28])([H:29])[C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='BKIMMITUMNQMOS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651922', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[C:9]([H:28])([H:29])[C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='BKIMMITUMNQMOS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651754', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[C:9]([H:28])([H:29])[C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='BKIMMITUMNQMOS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651969', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[C:9]([H:28])([H:29])[C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='BKIMMITUMNQMOS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651853', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[C:9]([H:28])([H:29])[C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='BKIMMITUMNQMOS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652068', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[C:9]([H:28])([H:29])[C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='BKIMMITUMNQMOS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651902', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[C:9]([H:28])([H:29])[C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='BKIMMITUMNQMOS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652117', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[C:9]([H:28])([H:29])[C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='BKIMMITUMNQMOS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651779', cmiles='[H:10][C:1]([H:11])([H:12])[C:2]([H:13])([H:14])[C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[O:9][H:27]', inchi_key='KBPLFHHGFOOTCA-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651994', cmiles='[H:10][C:1]([H:11])([H:12])[C:2]([H:13])([H:14])[C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[O:9][H:27]', inchi_key='KBPLFHHGFOOTCA-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651828', cmiles='[H:10][C:1]([H:11])([H:12])[C:2]([H:13])([H:14])[C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[O:9][H:27]', inchi_key='KBPLFHHGFOOTCA-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652043', 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cmiles='[H:10][C:1]([H:11])([H:12])[C:2]([H:13])([H:14])[C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[O:9][H:27]', inchi_key='KBPLFHHGFOOTCA-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651786', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[O:8][H:24]', inchi_key='BBMCTIGTTCKYKF-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652001', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[O:8][H:24]', inchi_key='BBMCTIGTTCKYKF-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651905', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[O:8][H:24]', inchi_key='BBMCTIGTTCKYKF-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652120', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[O:8][H:24]', inchi_key='BBMCTIGTTCKYKF-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651708', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[O:8][H:24]', inchi_key='BBMCTIGTTCKYKF-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651923', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[O:8][H:24]', inchi_key='BBMCTIGTTCKYKF-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651823', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[O:8][H:24]', inchi_key='BBMCTIGTTCKYKF-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652038', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[O:8][H:24]', inchi_key='BBMCTIGTTCKYKF-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651814', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[O:8][H:24]', inchi_key='BBMCTIGTTCKYKF-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652029', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[O:8][H:24]', inchi_key='BBMCTIGTTCKYKF-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651697', cmiles='[H:8][C:1]([H:9])([H:10])[C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[O:7][H:21]', inchi_key='ZSIAUFGUXNUGDI-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651912', cmiles='[H:8][C:1]([H:9])([H:10])[C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[O:7][H:21]', inchi_key='ZSIAUFGUXNUGDI-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651706', cmiles='[H:8][C:1]([H:9])([H:10])[C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[O:7][H:21]', inchi_key='ZSIAUFGUXNUGDI-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651921', cmiles='[H:8][C:1]([H:9])([H:10])[C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[O:7][H:21]', inchi_key='ZSIAUFGUXNUGDI-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651807', cmiles='[H:8][C:1]([H:9])([H:10])[C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[O:7][H:21]', inchi_key='ZSIAUFGUXNUGDI-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652022', cmiles='[H:8][C:1]([H:9])([H:10])[C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[O:7][H:21]', inchi_key='ZSIAUFGUXNUGDI-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651884', cmiles='[H:8][C:1]([H:9])([H:10])[C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[O:7][H:21]', inchi_key='ZSIAUFGUXNUGDI-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652099', cmiles='[H:8][C:1]([H:9])([H:10])[C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[O:7][H:21]', inchi_key='ZSIAUFGUXNUGDI-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651803', cmiles='[H:8][C:1]([H:9])([H:10])[C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[O:7][H:21]', inchi_key='ZSIAUFGUXNUGDI-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652018', cmiles='[H:8][C:1]([H:9])([H:10])[C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[O:7][H:21]', inchi_key='ZSIAUFGUXNUGDI-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651810', cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][H:18]', inchi_key='AMQJEAYHLZJPGS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652025', cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][H:18]', inchi_key='AMQJEAYHLZJPGS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651714', cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][H:18]', inchi_key='AMQJEAYHLZJPGS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651929', cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][H:18]', inchi_key='AMQJEAYHLZJPGS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651796', cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][H:18]', inchi_key='AMQJEAYHLZJPGS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652011', cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][H:18]', inchi_key='AMQJEAYHLZJPGS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651880', cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][H:18]', inchi_key='AMQJEAYHLZJPGS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652095', cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][H:18]', inchi_key='AMQJEAYHLZJPGS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651760', cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][H:18]', inchi_key='AMQJEAYHLZJPGS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651975', cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][H:18]', inchi_key='AMQJEAYHLZJPGS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651868', cmiles='[H:6][C:1]([H:7])([H:8])[C:2]([H:9])([H:10])[C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[O:5][H:15]', inchi_key='LRHPLDYGYMQRHN-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652083', cmiles='[H:6][C:1]([H:7])([H:8])[C:2]([H:9])([H:10])[C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[O:5][H:15]', inchi_key='LRHPLDYGYMQRHN-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651780', cmiles='[H:6][C:1]([H:7])([H:8])[C:2]([H:9])([H:10])[C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[O:5][H:15]', inchi_key='LRHPLDYGYMQRHN-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651995', cmiles='[H:6][C:1]([H:7])([H:8])[C:2]([H:9])([H:10])[C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[O:5][H:15]', inchi_key='LRHPLDYGYMQRHN-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651850', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14]', inchi_key='DKPFZGUDAPQIHT-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652065', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14]', inchi_key='DKPFZGUDAPQIHT-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651876', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14]', inchi_key='DKPFZGUDAPQIHT-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652091', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14]', inchi_key='DKPFZGUDAPQIHT-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651883', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14]', inchi_key='DKPFZGUDAPQIHT-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652098', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14]', inchi_key='DKPFZGUDAPQIHT-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651844', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14]', inchi_key='DKPFZGUDAPQIHT-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652059', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14]', inchi_key='DKPFZGUDAPQIHT-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651888', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14]', inchi_key='DKPFZGUDAPQIHT-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652103', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14]', inchi_key='DKPFZGUDAPQIHT-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651895', cmiles='[H:8][C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:3]([H:12])([H:13])[C:2]([H:9])([H:10])[H:11]', inchi_key='NMJJFJNHVMGPGM-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652110', cmiles='[H:8][C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:3]([H:12])([H:13])[C:2]([H:9])([H:10])[H:11]', inchi_key='NMJJFJNHVMGPGM-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651881', cmiles='[H:8][C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:3]([H:12])([H:13])[C:2]([H:9])([H:10])[H:11]', inchi_key='NMJJFJNHVMGPGM-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652096', cmiles='[H:8][C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:3]([H:12])([H:13])[C:2]([H:9])([H:10])[H:11]', inchi_key='NMJJFJNHVMGPGM-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651822', cmiles='[H:8][C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:3]([H:12])([H:13])[C:2]([H:9])([H:10])[H:11]', inchi_key='NMJJFJNHVMGPGM-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652037', cmiles='[H:8][C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:3]([H:12])([H:13])[C:2]([H:9])([H:10])[H:11]', inchi_key='NMJJFJNHVMGPGM-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651836', cmiles='[H:8][C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:3]([H:12])([H:13])[C:2]([H:9])([H:10])[H:11]', inchi_key='NMJJFJNHVMGPGM-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652051', cmiles='[H:8][C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:3]([H:12])([H:13])[C:2]([H:9])([H:10])[H:11]', inchi_key='NMJJFJNHVMGPGM-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651751', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[O:9][C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='DURPTKYDGMDSBL-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651966', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[O:9][C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='DURPTKYDGMDSBL-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651819', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[O:9][C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='DURPTKYDGMDSBL-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652034', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[O:9][C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='DURPTKYDGMDSBL-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651717', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[O:9][C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='DURPTKYDGMDSBL-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651932', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[O:9][C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='DURPTKYDGMDSBL-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651804', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[O:9][C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='DURPTKYDGMDSBL-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652019', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[O:9][C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='DURPTKYDGMDSBL-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651695', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[O:9][C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='DURPTKYDGMDSBL-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651910', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[O:9][C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='DURPTKYDGMDSBL-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651787', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[O:8][C:6]([H:20])([H:21])[C:5]([H:18])([H:19])[O:7][H:22]', inchi_key='POAOYUHQDCAZBD-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652002', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[O:8][C:6]([H:20])([H:21])[C:5]([H:18])([H:19])[O:7][H:22]', inchi_key='POAOYUHQDCAZBD-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651800', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[O:8][C:6]([H:20])([H:21])[C:5]([H:18])([H:19])[O:7][H:22]', inchi_key='POAOYUHQDCAZBD-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652015', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[O:8][C:6]([H:20])([H:21])[C:5]([H:18])([H:19])[O:7][H:22]', inchi_key='POAOYUHQDCAZBD-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651886', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[O:8][C:6]([H:20])([H:21])[C:5]([H:18])([H:19])[O:7][H:22]', inchi_key='POAOYUHQDCAZBD-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652101', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[O:8][C:6]([H:20])([H:21])[C:5]([H:18])([H:19])[O:7][H:22]', inchi_key='POAOYUHQDCAZBD-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651699', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[O:8][C:6]([H:20])([H:21])[C:5]([H:18])([H:19])[O:7][H:22]', inchi_key='POAOYUHQDCAZBD-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651914', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[O:8][C:6]([H:20])([H:21])[C:5]([H:18])([H:19])[O:7][H:22]', inchi_key='POAOYUHQDCAZBD-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651898', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[O:8][C:6]([H:20])([H:21])[C:5]([H:18])([H:19])[O:7][H:22]', inchi_key='POAOYUHQDCAZBD-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652113', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[O:8][C:6]([H:20])([H:21])[C:5]([H:18])([H:19])[O:7][H:22]', inchi_key='POAOYUHQDCAZBD-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651710', cmiles='[H:5][C:1]([H:6])([H:7])[C:2]([H:8])([H:9])[C:3]([H:10])([H:11])[O:4][H:12]', inchi_key='BDERNNFJNOPAEC-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651925', cmiles='[H:5][C:1]([H:6])([H:7])[C:2]([H:8])([H:9])[C:3]([H:10])([H:11])[O:4][H:12]', inchi_key='BDERNNFJNOPAEC-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651845', cmiles='[H:8][C:2]([H:9])([H:10])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13]', inchi_key='YKYONYBAUNKHLG-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652060', cmiles='[H:8][C:2]([H:9])([H:10])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13]', inchi_key='YKYONYBAUNKHLG-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651750', cmiles='[H:8][C:2]([H:9])([H:10])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13]', inchi_key='YKYONYBAUNKHLG-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651965', cmiles='[H:8][C:2]([H:9])([H:10])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13]', inchi_key='YKYONYBAUNKHLG-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651770', cmiles='[H:8][C:2]([H:9])([H:10])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13]', inchi_key='YKYONYBAUNKHLG-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651985', cmiles='[H:8][C:2]([H:9])([H:10])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13]', inchi_key='YKYONYBAUNKHLG-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651752', cmiles='[H:9][C:2]([H:10])([H:11])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='MCSINKKTEDDPNK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651967', cmiles='[H:9][C:2]([H:10])([H:11])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='MCSINKKTEDDPNK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651801', cmiles='[H:9][C:2]([H:10])([H:11])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='MCSINKKTEDDPNK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652016', cmiles='[H:9][C:2]([H:10])([H:11])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='MCSINKKTEDDPNK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651709', cmiles='[H:9][C:2]([H:10])([H:11])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='MCSINKKTEDDPNK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651924', cmiles='[H:9][C:2]([H:10])([H:11])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='MCSINKKTEDDPNK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651718', cmiles='[H:9][C:2]([H:10])([H:11])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='MCSINKKTEDDPNK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651933', cmiles='[H:9][C:2]([H:10])([H:11])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='MCSINKKTEDDPNK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651875', cmiles='[H:9][C:2]([H:10])([H:11])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='MCSINKKTEDDPNK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652090', cmiles='[H:9][C:2]([H:10])([H:11])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='MCSINKKTEDDPNK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651813', 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inchi_key='XEKOWRVHYACXOJ-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651698', cmiles='[H:12][C:3]([H:13])([H:14])[C:6]([H:20])([H:21])[O:10][C:1](=[O:8])[C:5]([H:18])([H:19])[C:2](=[O:9])[O:11][C:7]([H:22])([H:23])[C:4]([H:15])([H:16])[H:17]', inchi_key='IYXGSMUGOJNHAZ-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651913', cmiles='[H:12][C:3]([H:13])([H:14])[C:6]([H:20])([H:21])[O:10][C:1](=[O:8])[C:5]([H:18])([H:19])[C:2](=[O:9])[O:11][C:7]([H:22])([H:23])[C:4]([H:15])([H:16])[H:17]', inchi_key='IYXGSMUGOJNHAZ-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651879', cmiles='[H:12][C:3]([H:13])([H:14])[C:6]([H:20])([H:21])[O:10][C:1](=[O:8])[C:5]([H:18])([H:19])[C:2](=[O:9])[O:11][C:7]([H:22])([H:23])[C:4]([H:15])([H:16])[H:17]', inchi_key='IYXGSMUGOJNHAZ-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652094', cmiles='[H:12][C:3]([H:13])([H:14])[C:6]([H:20])([H:21])[O:10][C:1](=[O:8])[C:5]([H:18])([H:19])[C:2](=[O:9])[O:11][C:7]([H:22])([H:23])[C:4]([H:15])([H:16])[H:17]', inchi_key='IYXGSMUGOJNHAZ-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651824', cmiles='[H:12][C:3]([H:13])([H:14])[C:6]([H:20])([H:21])[O:10][C:1](=[O:8])[C:5]([H:18])([H:19])[C:2](=[O:9])[O:11][C:7]([H:22])([H:23])[C:4]([H:15])([H:16])[H:17]', inchi_key='IYXGSMUGOJNHAZ-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652039', cmiles='[H:12][C:3]([H:13])([H:14])[C:6]([H:20])([H:21])[O:10][C:1](=[O:8])[C:5]([H:18])([H:19])[C:2](=[O:9])[O:11][C:7]([H:22])([H:23])[C:4]([H:15])([H:16])[H:17]', inchi_key='IYXGSMUGOJNHAZ-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651753', cmiles='[H:12][C:3]([H:13])([H:14])[C:6]([H:20])([H:21])[O:10][C:1](=[O:8])[C:5]([H:18])([H:19])[C:2](=[O:9])[O:11][C:7]([H:22])([H:23])[C:4]([H:15])([H:16])[H:17]', inchi_key='IYXGSMUGOJNHAZ-UHFFFAOYSA-N'), 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inchi_key='NUMQCACRALPSHD-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651977', cmiles='[H:8][C:1]([H:9])([H:10])[C:5]([H:20])([H:21])[O:7][C:6]([C:2]([H:11])([H:12])[H:13])([C:3]([H:14])([H:15])[H:16])[C:4]([H:17])([H:18])[H:19]', inchi_key='NUMQCACRALPSHD-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651830', cmiles='[H:6][C:1](=[O:4])[O:5][C:3]([H:10])([H:11])[C:2]([H:7])([H:8])[H:9]', inchi_key='WBJINCZRORDGAQ-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652045', cmiles='[H:6][C:1](=[O:4])[O:5][C:3]([H:10])([H:11])[C:2]([H:7])([H:8])[H:9]', inchi_key='WBJINCZRORDGAQ-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651847', cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[O:6][C:4]([H:14])([H:15])[C:3]([H:12])([H:13])[O:5][H:16]', inchi_key='ZNQVEEAIQZEUHB-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652062', cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[O:6][C:4]([H:14])([H:15])[C:3]([H:12])([H:13])[O:5][H:16]', inchi_key='ZNQVEEAIQZEUHB-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651721', cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[O:6][C:4]([H:14])([H:15])[C:3]([H:12])([H:13])[O:5][H:16]', inchi_key='ZNQVEEAIQZEUHB-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651936', cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[O:6][C:4]([H:14])([H:15])[C:3]([H:12])([H:13])[O:5][H:16]', inchi_key='ZNQVEEAIQZEUHB-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651849', cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[O:6][C:4]([H:14])([H:15])[C:3]([H:12])([H:13])[O:5][H:16]', inchi_key='ZNQVEEAIQZEUHB-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652064', cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[O:6][C:4]([H:14])([H:15])[C:3]([H:12])([H:13])[O:5][H:16]', inchi_key='ZNQVEEAIQZEUHB-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651815', cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[O:6][C:4]([H:14])([H:15])[C:3]([H:12])([H:13])[O:5][H:16]', inchi_key='ZNQVEEAIQZEUHB-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652030', cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[O:6][C:4]([H:14])([H:15])[C:3]([H:12])([H:13])[O:5][H:16]', inchi_key='ZNQVEEAIQZEUHB-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651731', cmiles='[H:10][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:12])[H:14])[O:9][C:8]([H:18])([H:19])[C:7]([H:15])([H:16])[H:17])[H:13])[H:11]', inchi_key='DLRJIFUOBPOJNS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651946', cmiles='[H:10][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:12])[H:14])[O:9][C:8]([H:18])([H:19])[C:7]([H:15])([H:16])[H:17])[H:13])[H:11]', inchi_key='DLRJIFUOBPOJNS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651775', cmiles='[H:9][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:11])[H:13])[C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])[H:12])[H:10]', inchi_key='YNQLUTRBYVCPMQ-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651990', cmiles='[H:9][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:11])[H:13])[C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])[H:12])[H:10]', inchi_key='YNQLUTRBYVCPMQ-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651863', cmiles='[H:3][C:1]([H:4])([H:5])[O:2][H:6]', inchi_key='OKKJLVBELUTLKV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652078', cmiles='[H:3][C:1]([H:4])([H:5])[O:2][H:6]', inchi_key='OKKJLVBELUTLKV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651821', cmiles='[H:5][C:1](=[O:3])[O:4][C:2]([H:6])([H:7])[H:8]', inchi_key='TZIHFWKZFHZASV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652036', cmiles='[H:5][C:1](=[O:3])[O:4][C:2]([H:6])([H:7])[H:8]', inchi_key='TZIHFWKZFHZASV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651691', cmiles='[H:9][C:1]([H:10])([H:11])[O:7][C:3]([H:14])([H:15])[C:5]([H:18])([H:19])[O:8][C:4]([H:16])([H:17])[C:2]([H:12])([H:13])[O:6][H:20]', inchi_key='SBASXUCJHJRPEV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651906', cmiles='[H:9][C:1]([H:10])([H:11])[O:7][C:3]([H:14])([H:15])[C:5]([H:18])([H:19])[O:8][C:4]([H:16])([H:17])[C:2]([H:12])([H:13])[O:6][H:20]', inchi_key='SBASXUCJHJRPEV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651783', cmiles='[H:9][C:1]([H:10])([H:11])[O:7][C:3]([H:14])([H:15])[C:5]([H:18])([H:19])[O:8][C:4]([H:16])([H:17])[C:2]([H:12])([H:13])[O:6][H:20]', inchi_key='SBASXUCJHJRPEV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651998', cmiles='[H:9][C:1]([H:10])([H:11])[O:7][C:3]([H:14])([H:15])[C:5]([H:18])([H:19])[O:8][C:4]([H:16])([H:17])[C:2]([H:12])([H:13])[O:6][H:20]', inchi_key='SBASXUCJHJRPEV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651841', 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BasicResult(type='basic', record_id='32651987', cmiles='[H:8][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:10])[H:12])[O:7][H:13])[H:11])[H:9]', inchi_key='ISWSIDIOOBJBQZ-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651808', cmiles='[H:10][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:12])[H:14])[O:9][C:7](=[O:8])[H:15])[H:13])[H:11]', inchi_key='GEOWCLRLLWTHDN-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652023', cmiles='[H:10][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:12])[H:14])[O:9][C:7](=[O:8])[H:15])[H:13])[H:11]', inchi_key='GEOWCLRLLWTHDN-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651722', cmiles='[H:7][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:9])[H:11])[H:12])[H:10])[H:8]', inchi_key='UHOVQNZJYSORNB-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651937', cmiles='[H:7][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:9])[H:11])[H:12])[H:10])[H:8]', inchi_key='UHOVQNZJYSORNB-UHFFFAOYSA-N')]} provenance={}\n", - "entries={'https://api.qcarchive.molssi.org:443/': [OptimizationResult(type='optimization', record_id='6091356', cmiles='[H:18][c:1]1[c:2]([n:15]([c:5]2[c:4]1[c:6]([n:14][c:3]([n:13]2)[H:20])[N:16]3[C:7]([C:9]([N:17]([C:10]([C:8]3([H:23])[H:24])([H:27])[H:28])[C:12]([H:32])([H:33])[H:34])([H:25])[H:26])([H:21])[H:22])[C:11]([H:29])([H:30])[H:31])[H:19]', inchi_key='UQDLNMWYAYJTOG-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091357', cmiles='[H:18][c:1]1[c:2]([n:15]([c:5]2[c:4]1[c:6]([n:14][c:3]([n:13]2)[H:20])[N:16]3[C:7]([C:9]([N:17]([C:10]([C:8]3([H:23])[H:24])([H:27])[H:28])[C:12]([H:32])([H:33])[H:34])([H:25])[H:26])([H:21])[H:22])[C:11]([H:29])([H:30])[H:31])[H:19]', inchi_key='UQDLNMWYAYJTOG-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091358', cmiles='[H:18][c:1]1[c:2]([n:15]([c:5]2[c:4]1[c:6]([n:14][c:3]([n:13]2)[H:20])[N:16]3[C:7]([C:9]([N:17]([C:10]([C:8]3([H:23])[H:24])([H:27])[H:28])[C:12]([H:32])([H:33])[H:34])([H:25])[H:26])([H:21])[H:22])[C:11]([H:29])([H:30])[H:31])[H:19]', inchi_key='UQDLNMWYAYJTOG-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091457', cmiles='[H:10][c:1]1[c:2]([n:6][n:7]([c:3]1[N:8]([H:15])[H:16])[C:4](=[O:9])[C:5]([H:12])([H:13])[H:14])[H:11]', inchi_key='QTKMQNLCAXQEGO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091458', cmiles='[H:16][c:1]1[c:2]([c:4]([c:8]2[c:7]([c:3]1[H:18])[c:5]([c:6]([c:9]([c:10]2[O:15][H:26])[C:11](=[O:14])[N:13]([H:25])[C:12]([H:22])([H:23])[H:24])[H:21])[H:20])[H:19])[H:17]', inchi_key='YEOGSEYGVSFBHS-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091459', cmiles='[H:16][c:1]1[c:2]([c:4]([c:8]2[c:7]([c:3]1[H:18])[c:5]([c:6]([c:9]([c:10]2[O:15][H:26])[C:11](=[O:14])[N:13]([H:25])[C:12]([H:22])([H:23])[H:24])[H:21])[H:20])[H:19])[H:17]', inchi_key='YEOGSEYGVSFBHS-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091473', cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[C@:11]2([C:9]([C:8]([C:10]([N:14]2[C:7](=[O:15])[C:13]([H:30])([H:31])[H:32])([H:24])[H:25])([H:20])[H:21])([H:22])[H:23])[H:26])[C:12]([H:27])([H:28])[H:29])[H:19])[H:17]', inchi_key='USRIIEUYYFXAIN-CYBMUJFWSA-N'), OptimizationResult(type='optimization', record_id='6091462', cmiles='[H:16][c:1]1[c:4]([c:3]([c:5]([c:2]([n:11]1)[H:17])[Cl:15])[N:12]2[C:6]([C:8]([N:13]([C:9]([C:7]2([H:20])[H:21])([H:24])[H:25])[C:10]([H:26])([H:27])[H:28])([H:22])[H:23])([H:18])[H:19])[Cl:14]', inchi_key='FNSGBKHKJNAQQX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091331', cmiles='[H:17][c:1]1[c:2]([c:4]2[c:5]([n:12][c:3]1[H:19])[n:13][c:6]([o:16]2)[N:14]3[C:7]([C:9]([N:15]([C:10]([C:8]3([H:22])[H:23])([H:26])[H:27])[C:11]([H:28])([H:29])[H:30])([H:24])[H:25])([H:20])[H:21])[H:18]', inchi_key='KHKBBSWVDVEDOU-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091195', cmiles='[H:11][c:1]1[c:2]([c:4]([n:8][n:7][c:3]1[H:13])[N:9]([H:17])[C:5](=[O:10])[C:6]([H:14])([H:15])[H:16])[H:12]', inchi_key='FAXPXZQMSQCLNZ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091196', cmiles='[H:11][c:1]1[c:2]([c:4]([n:8][n:7][c:3]1[H:13])[N:9]([H:17])[C:5](=[O:10])[C:6]([H:14])([H:15])[H:16])[H:12]', inchi_key='FAXPXZQMSQCLNZ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091429', cmiles='[H:18][C@@:5]1([C:3]([C:2]([C:4]([N@@:9]1[C:7]([H:22])([H:23])[H:24])([H:16])[H:17])([H:12])[H:13])([H:14])[H:15])[C:1](=[O:11])[N:10]([H:27])[C:8]([H:25])([H:26])[C:6]([H:19])([H:20])[H:21]', inchi_key='WZPIJWRQBGULAJ-SSDOTTSWSA-N'), OptimizationResult(type='optimization', record_id='6091430', cmiles='[H:18][C@@:5]1([C:3]([C:2]([C:4]([N@@:9]1[C:7]([H:22])([H:23])[H:24])([H:16])[H:17])([H:12])[H:13])([H:14])[H:15])[C:1](=[O:11])[N:10]([H:27])[C:8]([H:25])([H:26])[C:6]([H:19])([H:20])[H:21]', inchi_key='WZPIJWRQBGULAJ-SSDOTTSWSA-N'), OptimizationResult(type='optimization', record_id='6091431', cmiles='[H:18][C@@:5]1([C:3]([C:2]([C:4]([N@@:9]1[C:7]([H:22])([H:23])[H:24])([H:16])[H:17])([H:12])[H:13])([H:14])[H:15])[C:1](=[O:11])[N:10]([H:27])[C:8]([H:25])([H:26])[C:6]([H:19])([H:20])[H:21]', inchi_key='WZPIJWRQBGULAJ-SSDOTTSWSA-N'), OptimizationResult(type='optimization', record_id='6091143', cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-JTQLQIEISA-N'), OptimizationResult(type='optimization', record_id='6091144', cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-JTQLQIEISA-N'), OptimizationResult(type='optimization', record_id='6091145', cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-JTQLQIEISA-N'), OptimizationResult(type='optimization', record_id='6091146', cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-JTQLQIEISA-N'), OptimizationResult(type='optimization', record_id='6091147', cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-JTQLQIEISA-N'), OptimizationResult(type='optimization', record_id='6091148', cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-JTQLQIEISA-N'), OptimizationResult(type='optimization', record_id='6091149', cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-JTQLQIEISA-N'), OptimizationResult(type='optimization', record_id='6091150', cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-JTQLQIEISA-N'), OptimizationResult(type='optimization', record_id='6091151', cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-JTQLQIEISA-N'), OptimizationResult(type='optimization', record_id='6091152', cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-JTQLQIEISA-N'), OptimizationResult(type='optimization', record_id='6091153', cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-JTQLQIEISA-N'), OptimizationResult(type='optimization', record_id='6091154', cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-JTQLQIEISA-N'), OptimizationResult(type='optimization', record_id='6091155', cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-JTQLQIEISA-N'), OptimizationResult(type='optimization', record_id='6091156', cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-JTQLQIEISA-N'), OptimizationResult(type='optimization', record_id='6091157', cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-JTQLQIEISA-N'), OptimizationResult(type='optimization', record_id='6091158', cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-JTQLQIEISA-N'), OptimizationResult(type='optimization', record_id='6091159', cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-JTQLQIEISA-N'), OptimizationResult(type='optimization', record_id='6091160', cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-JTQLQIEISA-N'), OptimizationResult(type='optimization', record_id='6091161', cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-JTQLQIEISA-N'), OptimizationResult(type='optimization', record_id='6091162', cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-JTQLQIEISA-N'), OptimizationResult(type='optimization', record_id='6091474', cmiles='[H:15][c:1]1[c:2]([c:3]([n:12]([n:11]1)[C:9]([H:27])([H:28])[H:29])[N:13]2[C:4]([C:6]([N:14]([C:7]([C:5]2([H:18])[H:19])([H:22])[H:23])[C:10]([H:30])([H:31])[H:32])([H:20])[H:21])([H:16])[H:17])[C:8]([H:24])([H:25])[H:26]', inchi_key='VVVKIWQPTFXZAJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091384', cmiles='[H:18][c:1]1[c:2]([n:15]([c:5]2[c:4]1[c:6]([n:14][c:3]([n:13]2)[H:20])[N:17]([H:34])[C@@:11]3([C:8]([C:7]([C:9]([N@@:16]([C:10]3([H:27])[H:28])[C:12]([H:30])([H:31])[H:32])([H:25])[H:26])([H:21])[H:22])([H:23])[H:24])[H:29])[H:33])[H:19]', inchi_key='NEHLYQCBTOYABA-SECBINFHSA-N'), OptimizationResult(type='optimization', record_id='6091385', cmiles='[H:18][c:1]1[c:2]([n:15]([c:5]2[c:4]1[c:6]([n:14][c:3]([n:13]2)[H:20])[N:17]([H:34])[C@@:11]3([C:8]([C:7]([C:9]([N@@:16]([C:10]3([H:27])[H:28])[C:12]([H:30])([H:31])[H:32])([H:25])[H:26])([H:21])[H:22])([H:23])[H:24])[H:29])[H:33])[H:19]', inchi_key='NEHLYQCBTOYABA-SECBINFHSA-N'), OptimizationResult(type='optimization', record_id='6091386', cmiles='[H:18][c:1]1[c:2]([n:15]([c:5]2[c:4]1[c:6]([n:14][c:3]([n:13]2)[H:20])[N:17]([H:34])[C@@:11]3([C:8]([C:7]([C:9]([N@@:16]([C:10]3([H:27])[H:28])[C:12]([H:30])([H:31])[H:32])([H:25])[H:26])([H:21])[H:22])([H:23])[H:24])[H:29])[H:33])[H:19]', inchi_key='NEHLYQCBTOYABA-SECBINFHSA-N'), OptimizationResult(type='optimization', record_id='6091387', cmiles='[H:18][c:1]1[c:2]([n:15]([c:5]2[c:4]1[c:6]([n:14][c:3]([n:13]2)[H:20])[N:17]([H:34])[C@@:11]3([C:8]([C:7]([C:9]([N@@:16]([C:10]3([H:27])[H:28])[C:12]([H:30])([H:31])[H:32])([H:25])[H:26])([H:21])[H:22])([H:23])[H:24])[H:29])[H:33])[H:19]', inchi_key='NEHLYQCBTOYABA-SECBINFHSA-N'), OptimizationResult(type='optimization', record_id='6091388', cmiles='[H:18][c:1]1[c:2]([n:15]([c:5]2[c:4]1[c:6]([n:14][c:3]([n:13]2)[H:20])[N:17]([H:34])[C@@:11]3([C:8]([C:7]([C:9]([N@@:16]([C:10]3([H:27])[H:28])[C:12]([H:30])([H:31])[H:32])([H:25])[H:26])([H:21])[H:22])([H:23])[H:24])[H:29])[H:33])[H:19]', inchi_key='NEHLYQCBTOYABA-SECBINFHSA-N'), OptimizationResult(type='optimization', record_id='6091246', cmiles='[H:19][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:21])[c:7]([c:5]([n:16]2[C:15]([H:34])([H:35])[H:36])[H:23])[C:9](=[O:18])[N:17]3[C:13]([C:11]([C:10]([C:12]([C:14]3([H:32])[H:33])([H:28])[H:29])([H:24])[H:25])([H:26])[H:27])([H:30])[H:31])[H:22])[H:20]', inchi_key='CAIMODZTAIIUJX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091247', cmiles='[H:19][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:21])[c:7]([c:5]([n:16]2[C:15]([H:34])([H:35])[H:36])[H:23])[C:9](=[O:18])[N:17]3[C:13]([C:11]([C:10]([C:12]([C:14]3([H:32])[H:33])([H:28])[H:29])([H:24])[H:25])([H:26])[H:27])([H:30])[H:31])[H:22])[H:20]', inchi_key='CAIMODZTAIIUJX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091248', cmiles='[H:19][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:21])[c:7]([c:5]([n:16]2[C:15]([H:34])([H:35])[H:36])[H:23])[C:9](=[O:18])[N:17]3[C:13]([C:11]([C:10]([C:12]([C:14]3([H:32])[H:33])([H:28])[H:29])([H:24])[H:25])([H:26])[H:27])([H:30])[H:31])[H:22])[H:20]', inchi_key='CAIMODZTAIIUJX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091370', cmiles='[H:14][c:1]1[n:8][c:2]([c:3]([n:9]1[H:21])[C:5](=[O:13])[N:11]([H:23])[C:7]([H:18])([H:19])[H:20])[C:4](=[O:12])[N:10]([H:22])[C:6]([H:15])([H:16])[H:17]', inchi_key='FDMDLNWXKUUKOU-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091371', cmiles='[H:14][c:1]1[n:8][c:2]([c:3]([n:9]1[H:21])[C:5](=[O:13])[N:11]([H:23])[C:7]([H:18])([H:19])[H:20])[C:4](=[O:12])[N:10]([H:22])[C:6]([H:15])([H:16])[H:17]', inchi_key='FDMDLNWXKUUKOU-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091372', cmiles='[H:14][c:1]1[n:8][c:2]([c:3]([n:9]1[H:21])[C:5](=[O:13])[N:11]([H:23])[C:7]([H:18])([H:19])[H:20])[C:4](=[O:12])[N:10]([H:22])[C:6]([H:15])([H:16])[H:17]', inchi_key='FDMDLNWXKUUKOU-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091373', cmiles='[H:14][c:1]1[n:8][c:2]([c:3]([n:9]1[H:21])[C:5](=[O:13])[N:11]([H:23])[C:7]([H:18])([H:19])[H:20])[C:4](=[O:12])[N:10]([H:22])[C:6]([H:15])([H:16])[H:17]', inchi_key='FDMDLNWXKUUKOU-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091407', cmiles='[H:14][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:16])[n:9][n:10][n:11]2[C:7](=[O:13])[N:12]([H:21])[C:8]([H:18])([H:19])[H:20])[H:17])[H:15]', inchi_key='NVLPMXSZBFAYOS-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091408', cmiles='[H:14][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:16])[n:9][n:10][n:11]2[C:7](=[O:13])[N:12]([H:21])[C:8]([H:18])([H:19])[H:20])[H:17])[H:15]', inchi_key='NVLPMXSZBFAYOS-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091340', cmiles='[H:18][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:20])[c:9]([c:7]([c:5]([n:16]2)[H:22])[C:15]([H:33])([H:34])[H:35])[N:17]3[C:13]([C:11]([C:10]([C:12]([C:14]3([H:31])[H:32])([H:27])[H:28])([H:23])[H:24])([H:25])[H:26])([H:29])[H:30])[H:21])[H:19]', inchi_key='HXUVZFLYJPAPGA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091479', cmiles='[H:14][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:16])[O:13][C:9]([H:20])([H:21])[H:22])[C:7](=[O:11])[N:10]([H:23])[C:8]([H:17])([H:18])[H:19])[O:12][H:24])[H:15]', inchi_key='MYRXPRCEYHVWTF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091480', cmiles='[H:14][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:16])[O:13][C:9]([H:20])([H:21])[H:22])[C:7](=[O:11])[N:10]([H:23])[C:8]([H:17])([H:18])[H:19])[O:12][H:24])[H:15]', inchi_key='MYRXPRCEYHVWTF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091336', cmiles='[H:14][c:1]1[c:3]([c:4]([n:11][c:2]([n:10]1)[H:15])[N:12]2[C:8]([C:6]([C:5]([C:7]([C:9]2([H:24])[H:25])([H:20])[H:21])([H:16])[H:17])([H:18])[H:19])([H:22])[H:23])[Cl:13]', inchi_key='VNZFCHDSOXTMKC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091437', cmiles='[H:26][C@@:8]([C:2](=[O:12])[N:9]([H:27])[C:6]([H:22])([H:23])[H:24])([C:5]([H:19])([H:20])[H:21])[N:10]([H:28])[C:1](=[O:11])[C:7]([H:25])([C:3]([H:13])([H:14])[H:15])[C:4]([H:16])([H:17])[H:18]', inchi_key='PZLGTBHXTFHPCI-LURJTMIESA-N'), OptimizationResult(type='optimization', record_id='6091438', cmiles='[H:26][C@@:8]([C:2](=[O:12])[N:9]([H:27])[C:6]([H:22])([H:23])[H:24])([C:5]([H:19])([H:20])[H:21])[N:10]([H:28])[C:1](=[O:11])[C:7]([H:25])([C:3]([H:13])([H:14])[H:15])[C:4]([H:16])([H:17])[H:18]', inchi_key='PZLGTBHXTFHPCI-LURJTMIESA-N'), OptimizationResult(type='optimization', record_id='6091439', cmiles='[H:26][C@@:8]([C:2](=[O:12])[N:9]([H:27])[C:6]([H:22])([H:23])[H:24])([C:5]([H:19])([H:20])[H:21])[N:10]([H:28])[C:1](=[O:11])[C:7]([H:25])([C:3]([H:13])([H:14])[H:15])[C:4]([H:16])([H:17])[H:18]', inchi_key='PZLGTBHXTFHPCI-LURJTMIESA-N'), OptimizationResult(type='optimization', record_id='6091440', cmiles='[H:26][C@@:8]([C:2](=[O:12])[N:9]([H:27])[C:6]([H:22])([H:23])[H:24])([C:5]([H:19])([H:20])[H:21])[N:10]([H:28])[C:1](=[O:11])[C:7]([H:25])([C:3]([H:13])([H:14])[H:15])[C:4]([H:16])([H:17])[H:18]', inchi_key='PZLGTBHXTFHPCI-LURJTMIESA-N'), OptimizationResult(type='optimization', record_id='6091441', cmiles='[H:26][C@@:8]([C:2](=[O:12])[N:9]([H:27])[C:6]([H:22])([H:23])[H:24])([C:5]([H:19])([H:20])[H:21])[N:10]([H:28])[C:1](=[O:11])[C:7]([H:25])([C:3]([H:13])([H:14])[H:15])[C:4]([H:16])([H:17])[H:18]', inchi_key='PZLGTBHXTFHPCI-LURJTMIESA-N'), OptimizationResult(type='optimization', record_id='6091442', cmiles='[H:26][C@@:8]([C:2](=[O:12])[N:9]([H:27])[C:6]([H:22])([H:23])[H:24])([C:5]([H:19])([H:20])[H:21])[N:10]([H:28])[C:1](=[O:11])[C:7]([H:25])([C:3]([H:13])([H:14])[H:15])[C:4]([H:16])([H:17])[H:18]', inchi_key='PZLGTBHXTFHPCI-LURJTMIESA-N'), OptimizationResult(type='optimization', record_id='6091443', cmiles='[H:26][C@@:8]([C:2](=[O:12])[N:9]([H:27])[C:6]([H:22])([H:23])[H:24])([C:5]([H:19])([H:20])[H:21])[N:10]([H:28])[C:1](=[O:11])[C:7]([H:25])([C:3]([H:13])([H:14])[H:15])[C:4]([H:16])([H:17])[H:18]', inchi_key='PZLGTBHXTFHPCI-LURJTMIESA-N'), OptimizationResult(type='optimization', record_id='6091444', cmiles='[H:26][C@@:8]([C:2](=[O:12])[N:9]([H:27])[C:6]([H:22])([H:23])[H:24])([C:5]([H:19])([H:20])[H:21])[N:10]([H:28])[C:1](=[O:11])[C:7]([H:25])([C:3]([H:13])([H:14])[H:15])[C:4]([H:16])([H:17])[H:18]', inchi_key='PZLGTBHXTFHPCI-LURJTMIESA-N'), OptimizationResult(type='optimization', record_id='6091475', cmiles='[H:14][c:1]1[c:2]([c:3]([n:12]([n:11]1)[C:10]([H:28])([H:29])[H:30])[N:13]2[C:7]([C:5]([C:4]([C:6]([C:8]2([H:23])[H:24])([H:19])[H:20])([H:15])[H:16])([H:17])[H:18])([H:21])[H:22])[C:9]([H:25])([H:26])[H:27]', inchi_key='VAKNCKJSMAXZBW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091191', cmiles='[H:17][c:1]1[c:2]([c:4]([c:8]([c:5]([c:3]1[H:19])[H:21])[n:14]2[c:9]([c:6]([c:7]([n:13]2)[H:23])[H:22])[C:10](=[O:16])[N:15]([C:11]([H:24])([H:25])[H:26])[C:12]([H:27])([H:28])[H:29])[H:20])[H:18]', inchi_key='SMOKKLNBSOGYDU-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091192', cmiles='[H:17][c:1]1[c:2]([c:4]([c:8]([c:5]([c:3]1[H:19])[H:21])[n:14]2[c:9]([c:6]([c:7]([n:13]2)[H:23])[H:22])[C:10](=[O:16])[N:15]([C:11]([H:24])([H:25])[H:26])[C:12]([H:27])([H:28])[H:29])[H:20])[H:18]', inchi_key='SMOKKLNBSOGYDU-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091193', cmiles='[H:17][c:1]1[c:2]([c:4]([c:8]([c:5]([c:3]1[H:19])[H:21])[n:14]2[c:9]([c:6]([c:7]([n:13]2)[H:23])[H:22])[C:10](=[O:16])[N:15]([C:11]([H:24])([H:25])[H:26])[C:12]([H:27])([H:28])[H:29])[H:20])[H:18]', inchi_key='SMOKKLNBSOGYDU-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091194', cmiles='[H:17][c:1]1[c:2]([c:4]([c:8]([c:5]([c:3]1[H:19])[H:21])[n:14]2[c:9]([c:6]([c:7]([n:13]2)[H:23])[H:22])[C:10](=[O:16])[N:15]([C:11]([H:24])([H:25])[H:26])[C:12]([H:27])([H:28])[H:29])[H:20])[H:18]', inchi_key='SMOKKLNBSOGYDU-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091467', cmiles='[H:17][c:1]1[c:3]([c:7]([n:13][c:9]([c:5]1[H:21])[N:15]([c:10]2[c:6]([c:2]([c:4]([c:8]([n:14]2)[H:24])[H:20])[H:18])[H:22])[C:11](=[O:16])[C:12]([H:25])([H:26])[H:27])[H:23])[H:19]', inchi_key='STONUJDBYXVEBD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091468', cmiles='[H:17][c:1]1[c:3]([c:7]([n:13][c:9]([c:5]1[H:21])[N:15]([c:10]2[c:6]([c:2]([c:4]([c:8]([n:14]2)[H:24])[H:20])[H:18])[H:22])[C:11](=[O:16])[C:12]([H:25])([H:26])[H:27])[H:23])[H:19]', inchi_key='STONUJDBYXVEBD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091469', cmiles='[H:17][c:1]1[c:3]([c:7]([n:13][c:9]([c:5]1[H:21])[N:15]([c:10]2[c:6]([c:2]([c:4]([c:8]([n:14]2)[H:24])[H:20])[H:18])[H:22])[C:11](=[O:16])[C:12]([H:25])([H:26])[H:27])[H:23])[H:19]', inchi_key='STONUJDBYXVEBD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091470', cmiles='[H:17][c:1]1[c:3]([c:7]([n:13][c:9]([c:5]1[H:21])[N:15]([c:10]2[c:6]([c:2]([c:4]([c:8]([n:14]2)[H:24])[H:20])[H:18])[H:22])[C:11](=[O:16])[C:12]([H:25])([H:26])[H:27])[H:23])[H:19]', inchi_key='STONUJDBYXVEBD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091471', cmiles='[H:17][c:1]1[c:3]([c:7]([n:13][c:9]([c:5]1[H:21])[N:15]([c:10]2[c:6]([c:2]([c:4]([c:8]([n:14]2)[H:24])[H:20])[H:18])[H:22])[C:11](=[O:16])[C:12]([H:25])([H:26])[H:27])[H:23])[H:19]', inchi_key='STONUJDBYXVEBD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091472', cmiles='[H:17][c:1]1[c:3]([c:7]([n:13][c:9]([c:5]1[H:21])[N:15]([c:10]2[c:6]([c:2]([c:4]([c:8]([n:14]2)[H:24])[H:20])[H:18])[H:22])[C:11](=[O:16])[C:12]([H:25])([H:26])[H:27])[H:23])[H:19]', inchi_key='STONUJDBYXVEBD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091378', cmiles='[H:24][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:18])([H:19])[H:20])[C:6]([H:21])([H:22])[H:23])([C:4]([H:15])([H:16])[H:17])[N:8]([H:25])[C:1](=[O:10])[C:3]([H:12])([H:13])[H:14]', inchi_key='RTLKLCHUVKNOPB-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='6091379', cmiles='[H:24][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:18])([H:19])[H:20])[C:6]([H:21])([H:22])[H:23])([C:4]([H:15])([H:16])[H:17])[N:8]([H:25])[C:1](=[O:10])[C:3]([H:12])([H:13])[H:14]', inchi_key='RTLKLCHUVKNOPB-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='6091380', cmiles='[H:24][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:18])([H:19])[H:20])[C:6]([H:21])([H:22])[H:23])([C:4]([H:15])([H:16])[H:17])[N:8]([H:25])[C:1](=[O:10])[C:3]([H:12])([H:13])[H:14]', inchi_key='RTLKLCHUVKNOPB-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='6091381', cmiles='[H:24][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:18])([H:19])[H:20])[C:6]([H:21])([H:22])[H:23])([C:4]([H:15])([H:16])[H:17])[N:8]([H:25])[C:1](=[O:10])[C:3]([H:12])([H:13])[H:14]', inchi_key='RTLKLCHUVKNOPB-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='6091382', cmiles='[H:24][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:18])([H:19])[H:20])[C:6]([H:21])([H:22])[H:23])([C:4]([H:15])([H:16])[H:17])[N:8]([H:25])[C:1](=[O:10])[C:3]([H:12])([H:13])[H:14]', inchi_key='RTLKLCHUVKNOPB-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='6091383', cmiles='[H:24][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:18])([H:19])[H:20])[C:6]([H:21])([H:22])[H:23])([C:4]([H:15])([H:16])[H:17])[N:8]([H:25])[C:1](=[O:10])[C:3]([H:12])([H:13])[H:14]', inchi_key='RTLKLCHUVKNOPB-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='6091239', cmiles='[H:15][C:2]1([C:4]([N:12]([C:5]([C:3]([N:11]1[C:8]([H:29])([H:30])[H:31])([H:17])[H:18])([H:21])[H:22])[C:9]([H:32])([H:33])[C@@:10]([H:34])([C:7]([H:26])([H:27])[H:28])[N:13]([H:35])[C:1](=[O:14])[C:6]([H:23])([H:24])[H:25])([H:19])[H:20])[H:16]', inchi_key='ZZGJGLCJHBCFTH-SECBINFHSA-N'), OptimizationResult(type='optimization', record_id='6091240', cmiles='[H:15][C:2]1([C:4]([N:12]([C:5]([C:3]([N:11]1[C:8]([H:29])([H:30])[H:31])([H:17])[H:18])([H:21])[H:22])[C:9]([H:32])([H:33])[C@@:10]([H:34])([C:7]([H:26])([H:27])[H:28])[N:13]([H:35])[C:1](=[O:14])[C:6]([H:23])([H:24])[H:25])([H:19])[H:20])[H:16]', inchi_key='ZZGJGLCJHBCFTH-SECBINFHSA-N'), OptimizationResult(type='optimization', record_id='6091241', cmiles='[H:15][C:2]1([C:4]([N:12]([C:5]([C:3]([N:11]1[C:8]([H:29])([H:30])[H:31])([H:17])[H:18])([H:21])[H:22])[C:9]([H:32])([H:33])[C@@:10]([H:34])([C:7]([H:26])([H:27])[H:28])[N:13]([H:35])[C:1](=[O:14])[C:6]([H:23])([H:24])[H:25])([H:19])[H:20])[H:16]', inchi_key='ZZGJGLCJHBCFTH-SECBINFHSA-N'), OptimizationResult(type='optimization', record_id='6091242', cmiles='[H:15][C:2]1([C:4]([N:12]([C:5]([C:3]([N:11]1[C:8]([H:29])([H:30])[H:31])([H:17])[H:18])([H:21])[H:22])[C:9]([H:32])([H:33])[C@@:10]([H:34])([C:7]([H:26])([H:27])[H:28])[N:13]([H:35])[C:1](=[O:14])[C:6]([H:23])([H:24])[H:25])([H:19])[H:20])[H:16]', inchi_key='ZZGJGLCJHBCFTH-SECBINFHSA-N'), OptimizationResult(type='optimization', record_id='6091243', cmiles='[H:15][C:2]1([C:4]([N:12]([C:5]([C:3]([N:11]1[C:8]([H:29])([H:30])[H:31])([H:17])[H:18])([H:21])[H:22])[C:9]([H:32])([H:33])[C@@:10]([H:34])([C:7]([H:26])([H:27])[H:28])[N:13]([H:35])[C:1](=[O:14])[C:6]([H:23])([H:24])[H:25])([H:19])[H:20])[H:16]', inchi_key='ZZGJGLCJHBCFTH-SECBINFHSA-N'), OptimizationResult(type='optimization', record_id='6091244', cmiles='[H:15][C:2]1([C:4]([N:12]([C:5]([C:3]([N:11]1[C:8]([H:29])([H:30])[H:31])([H:17])[H:18])([H:21])[H:22])[C:9]([H:32])([H:33])[C@@:10]([H:34])([C:7]([H:26])([H:27])[H:28])[N:13]([H:35])[C:1](=[O:14])[C:6]([H:23])([H:24])[H:25])([H:19])[H:20])[H:16]', inchi_key='ZZGJGLCJHBCFTH-SECBINFHSA-N'), OptimizationResult(type='optimization', record_id='6091245', cmiles='[H:15][C:2]1([C:4]([N:12]([C:5]([C:3]([N:11]1[C:8]([H:29])([H:30])[H:31])([H:17])[H:18])([H:21])[H:22])[C:9]([H:32])([H:33])[C@@:10]([H:34])([C:7]([H:26])([H:27])[H:28])[N:13]([H:35])[C:1](=[O:14])[C:6]([H:23])([H:24])[H:25])([H:19])[H:20])[H:16]', inchi_key='ZZGJGLCJHBCFTH-SECBINFHSA-N'), OptimizationResult(type='optimization', record_id='6091424', cmiles='[H:32][C@:10]1([C:4]([C:2]([C:3]([C:5]([N:12]1[H:36])([H:22])[H:23])([H:18])[H:19])([H:16])[H:17])([H:20])[H:21])[C:1](=[O:15])[N:13]2[C:6]([C:8]([N:14]([C:9]([C:7]2([H:26])[H:27])([H:30])[H:31])[C:11]([H:33])([H:34])[H:35])([H:28])[H:29])([H:24])[H:25]', inchi_key='FYWRPAOGEFKWIK-JTQLQIEISA-N'), OptimizationResult(type='optimization', record_id='6091425', cmiles='[H:32][C@:10]1([C:4]([C:2]([C:3]([C:5]([N:12]1[H:36])([H:22])[H:23])([H:18])[H:19])([H:16])[H:17])([H:20])[H:21])[C:1](=[O:15])[N:13]2[C:6]([C:8]([N:14]([C:9]([C:7]2([H:26])[H:27])([H:30])[H:31])[C:11]([H:33])([H:34])[H:35])([H:28])[H:29])([H:24])[H:25]', inchi_key='FYWRPAOGEFKWIK-JTQLQIEISA-N'), OptimizationResult(type='optimization', record_id='6091426', cmiles='[H:32][C@:10]1([C:4]([C:2]([C:3]([C:5]([N:12]1[H:36])([H:22])[H:23])([H:18])[H:19])([H:16])[H:17])([H:20])[H:21])[C:1](=[O:15])[N:13]2[C:6]([C:8]([N:14]([C:9]([C:7]2([H:26])[H:27])([H:30])[H:31])[C:11]([H:33])([H:34])[H:35])([H:28])[H:29])([H:24])[H:25]', inchi_key='FYWRPAOGEFKWIK-JTQLQIEISA-N'), OptimizationResult(type='optimization', record_id='6091398', cmiles='[H:18][c:1]1[c:2]([c:4]([n:13]([c:5](=[O:16])[c:3]1[H:20])[C:12]([H:33])([H:34])[C:6](=[O:17])[N:14]2[C:7]([C:9]([N:15]([C:10]([C:8]2([H:24])[H:25])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])([H:26])[H:27])([H:22])[H:23])[H:21])[H:19]', inchi_key='KPORSZBRYZBEKC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091399', cmiles='[H:18][c:1]1[c:2]([c:4]([n:13]([c:5](=[O:16])[c:3]1[H:20])[C:12]([H:33])([H:34])[C:6](=[O:17])[N:14]2[C:7]([C:9]([N:15]([C:10]([C:8]2([H:24])[H:25])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])([H:26])[H:27])([H:22])[H:23])[H:21])[H:19]', inchi_key='KPORSZBRYZBEKC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091400', cmiles='[H:18][c:1]1[c:2]([c:4]([n:13]([c:5](=[O:16])[c:3]1[H:20])[C:12]([H:33])([H:34])[C:6](=[O:17])[N:14]2[C:7]([C:9]([N:15]([C:10]([C:8]2([H:24])[H:25])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])([H:26])[H:27])([H:22])[H:23])[H:21])[H:19]', inchi_key='KPORSZBRYZBEKC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091401', cmiles='[H:18][c:1]1[c:2]([c:4]([n:13]([c:5](=[O:16])[c:3]1[H:20])[C:12]([H:33])([H:34])[C:6](=[O:17])[N:14]2[C:7]([C:9]([N:15]([C:10]([C:8]2([H:24])[H:25])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])([H:26])[H:27])([H:22])[H:23])[H:21])[H:19]', inchi_key='KPORSZBRYZBEKC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091402', cmiles='[H:18][c:1]1[c:2]([c:4]([n:13]([c:5](=[O:16])[c:3]1[H:20])[C:12]([H:33])([H:34])[C:6](=[O:17])[N:14]2[C:7]([C:9]([N:15]([C:10]([C:8]2([H:24])[H:25])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])([H:26])[H:27])([H:22])[H:23])[H:21])[H:19]', inchi_key='KPORSZBRYZBEKC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091403', cmiles='[H:18][c:1]1[c:2]([c:4]([n:13]([c:5](=[O:16])[c:3]1[H:20])[C:12]([H:33])([H:34])[C:6](=[O:17])[N:14]2[C:7]([C:9]([N:15]([C:10]([C:8]2([H:24])[H:25])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])([H:26])[H:27])([H:22])[H:23])[H:21])[H:19]', inchi_key='KPORSZBRYZBEKC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091404', cmiles='[H:18][c:1]1[c:2]([c:4]([n:13]([c:5](=[O:16])[c:3]1[H:20])[C:12]([H:33])([H:34])[C:6](=[O:17])[N:14]2[C:7]([C:9]([N:15]([C:10]([C:8]2([H:24])[H:25])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])([H:26])[H:27])([H:22])[H:23])[H:21])[H:19]', inchi_key='KPORSZBRYZBEKC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091405', cmiles='[H:18][c:1]1[c:2]([c:4]([n:13]([c:5](=[O:16])[c:3]1[H:20])[C:12]([H:33])([H:34])[C:6](=[O:17])[N:14]2[C:7]([C:9]([N:15]([C:10]([C:8]2([H:24])[H:25])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])([H:26])[H:27])([H:22])[H:23])[H:21])[H:19]', inchi_key='KPORSZBRYZBEKC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091406', cmiles='[H:18][c:1]1[c:2]([c:4]([n:13]([c:5](=[O:16])[c:3]1[H:20])[C:12]([H:33])([H:34])[C:6](=[O:17])[N:14]2[C:7]([C:9]([N:15]([C:10]([C:8]2([H:24])[H:25])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])([H:26])[H:27])([H:22])[H:23])[H:21])[H:19]', inchi_key='KPORSZBRYZBEKC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091465', cmiles='[H:22][C:5]1([C@:10]2([C:6]([C:4]([C:7]([N:13]2[C:1](=[O:15])[C:11]([H:32])([H:33])[H:34])([H:26])[H:27])([H:20])[H:21])([H:24])[H:25])[C:9]([N@:14]([C:8]([C:3]([C:2]1([H:16])[H:17])([H:18])[H:19])([H:28])[H:29])[C:12]([H:35])([H:36])[H:37])([H:30])[H:31])[H:23]', inchi_key='YLEOTUOSOXAYQY-LBPRGKRZSA-N'), OptimizationResult(type='optimization', record_id='6091435', cmiles='[H:17][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:19])[c:9](=[O:15])[c:7]([c:5]([n:13]2[C:11]([H:22])([H:23])[H:24])[H:21])[C:10](=[O:16])[N:14]([H:28])[C:12]([H:25])([H:26])[H:27])[H:20])[H:18]', inchi_key='YMPPSNXXEOIRQU-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091436', cmiles='[H:17][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:19])[c:9](=[O:15])[c:7]([c:5]([n:13]2[C:11]([H:22])([H:23])[H:24])[H:21])[C:10](=[O:16])[N:14]([H:28])[C:12]([H:25])([H:26])[H:27])[H:20])[H:18]', inchi_key='YMPPSNXXEOIRQU-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091197', cmiles='[H:15][c:1]1[c:2]([n:11][c:4]([n:12][c:3]1[H:17])[N:14]([H:30])[C:9]2([C:5]([C:7]([N:13]([C:8]([C:6]2([H:20])[H:21])([H:24])[H:25])[C:10]([H:27])([H:28])[H:29])([H:22])[H:23])([H:18])[H:19])[H:26])[H:16]', inchi_key='QHWGRLHMSVAKKY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091198', cmiles='[H:15][c:1]1[c:2]([n:11][c:4]([n:12][c:3]1[H:17])[N:14]([H:30])[C:9]2([C:5]([C:7]([N:13]([C:8]([C:6]2([H:20])[H:21])([H:24])[H:25])[C:10]([H:27])([H:28])[H:29])([H:22])[H:23])([H:18])[H:19])[H:26])[H:16]', inchi_key='QHWGRLHMSVAKKY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091199', cmiles='[H:15][c:1]1[c:2]([n:11][c:4]([n:12][c:3]1[H:17])[N:14]([H:30])[C:9]2([C:5]([C:7]([N:13]([C:8]([C:6]2([H:20])[H:21])([H:24])[H:25])[C:10]([H:27])([H:28])[H:29])([H:22])[H:23])([H:18])[H:19])[H:26])[H:16]', inchi_key='QHWGRLHMSVAKKY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091478', cmiles='[H:19][C:4]1([c:1]2[c:2]([n:14][c:3]([n:15]2[C:11]([H:33])([H:34])[H:35])[N:17]3[C:8]([C:6]([C:5]([C:7]([C:9]3([H:29])[H:30])([H:25])[H:26])([H:21])[H:22])([H:23])[H:24])([H:27])[H:28])[N@:16]([C:10]([N@:18]1[C:13]([H:39])([H:40])[H:41])([H:31])[H:32])[C:12]([H:36])([H:37])[H:38])[H:20]', inchi_key='OSSJJLWWCLBELJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091448', cmiles='[H:13][c:1]1[c:2]([n:9][c:4]([c:3]([n:8]1)[C:5](=[O:12])[N:11]([H:22])[C:7]([H:18])([H:19])[H:20])[N:10]([H:21])[C:6]([H:15])([H:16])[H:17])[H:14]', inchi_key='QLMDNUNMUMHIAO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091449', cmiles='[H:13][c:1]1[c:2]([n:9][c:4]([c:3]([n:8]1)[C:5](=[O:12])[N:11]([H:22])[C:7]([H:18])([H:19])[H:20])[N:10]([H:21])[C:6]([H:15])([H:16])[H:17])[H:14]', inchi_key='QLMDNUNMUMHIAO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091362', cmiles='[H:15][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:17])[H:19])[O:14][C:11]([H:24])([H:25])[C:9]2=[N:12][C:10]([C:7](=[C:8]([N:13]2[H:26])[H:21])[H:20])([H:22])[H:23])[H:18])[H:16]', inchi_key='ANXGEYRLDAILTH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091363', cmiles='[H:15][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:17])[H:19])[O:14][C:11]([H:24])([H:25])[C:9]2=[N:12][C:10]([C:7](=[C:8]([N:13]2[H:26])[H:21])[H:20])([H:22])[H:23])[H:18])[H:16]', inchi_key='ANXGEYRLDAILTH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091364', cmiles='[H:15][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:17])[H:19])[O:14][C:11]([H:24])([H:25])[C:9]2=[N:12][C:10]([C:7](=[C:8]([N:13]2[H:26])[H:21])[H:20])([H:22])[H:23])[H:18])[H:16]', inchi_key='ANXGEYRLDAILTH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091201', cmiles='[H:18][c:1]1[c:2]([c:6]([c:10]2[c:9]([c:5]1[H:22])[C@:14]([C:12]([C:13]([O:17]2)([H:28])[H:29])([H:26])[H:27])([H:30])[N:16]([H:31])[c:11]3[c:7]([c:3]([c:4]([c:8]([n:15]3)[H:25])[H:21])[H:20])[H:24])[H:23])[H:19]', inchi_key='MYKMQNNSQCAQMH-GFCCVEGCSA-N'), OptimizationResult(type='optimization', record_id='6091202', cmiles='[H:18][c:1]1[c:2]([c:6]([c:10]2[c:9]([c:5]1[H:22])[C@:14]([C:12]([C:13]([O:17]2)([H:28])[H:29])([H:26])[H:27])([H:30])[N:16]([H:31])[c:11]3[c:7]([c:3]([c:4]([c:8]([n:15]3)[H:25])[H:21])[H:20])[H:24])[H:23])[H:19]', inchi_key='MYKMQNNSQCAQMH-GFCCVEGCSA-N'), OptimizationResult(type='optimization', record_id='6091203', cmiles='[H:18][c:1]1[c:2]([c:6]([c:10]2[c:9]([c:5]1[H:22])[C@:14]([C:12]([C:13]([O:17]2)([H:28])[H:29])([H:26])[H:27])([H:30])[N:16]([H:31])[c:11]3[c:7]([c:3]([c:4]([c:8]([n:15]3)[H:25])[H:21])[H:20])[H:24])[H:23])[H:19]', inchi_key='MYKMQNNSQCAQMH-GFCCVEGCSA-N'), OptimizationResult(type='optimization', record_id='6091204', cmiles='[H:18][c:1]1[c:2]([c:6]([c:10]2[c:9]([c:5]1[H:22])[C@:14]([C:12]([C:13]([O:17]2)([H:28])[H:29])([H:26])[H:27])([H:30])[N:16]([H:31])[c:11]3[c:7]([c:3]([c:4]([c:8]([n:15]3)[H:25])[H:21])[H:20])[H:24])[H:23])[H:19]', inchi_key='MYKMQNNSQCAQMH-GFCCVEGCSA-N'), OptimizationResult(type='optimization', record_id='6091205', cmiles='[H:18][c:1]1[c:2]([c:6]([c:10]2[c:9]([c:5]1[H:22])[C@:14]([C:12]([C:13]([O:17]2)([H:28])[H:29])([H:26])[H:27])([H:30])[N:16]([H:31])[c:11]3[c:7]([c:3]([c:4]([c:8]([n:15]3)[H:25])[H:21])[H:20])[H:24])[H:23])[H:19]', inchi_key='MYKMQNNSQCAQMH-GFCCVEGCSA-N'), OptimizationResult(type='optimization', record_id='6091206', cmiles='[H:18][c:1]1[c:2]([c:6]([c:10]2[c:9]([c:5]1[H:22])[C@:14]([C:12]([C:13]([O:17]2)([H:28])[H:29])([H:26])[H:27])([H:30])[N:16]([H:31])[c:11]3[c:7]([c:3]([c:4]([c:8]([n:15]3)[H:25])[H:21])[H:20])[H:24])[H:23])[H:19]', inchi_key='MYKMQNNSQCAQMH-GFCCVEGCSA-N'), OptimizationResult(type='optimization', record_id='6091476', cmiles='[H:19][C:4]1([c:1]2[c:2]([n:13][c:3]([n:14]2[C:10]([H:31])([H:32])[H:33])[N:17]3[C:5]([C:7]([N:18]([C:8]([C:6]3([H:23])[H:24])([H:27])[H:28])[C:12]([H:37])([H:38])[H:39])([H:25])[H:26])([H:21])[H:22])[N@:16]([C:9]([N:15]1[H:40])([H:29])[H:30])[C:11]([H:34])([H:35])[H:36])[H:20]', inchi_key='PURNRQYQUQNZQQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091477', cmiles='[H:19][C:4]1([c:1]2[c:2]([n:13][c:3]([n:14]2[C:10]([H:31])([H:32])[H:33])[N:17]3[C:5]([C:7]([N:18]([C:8]([C:6]3([H:23])[H:24])([H:27])[H:28])[C:12]([H:37])([H:38])[H:39])([H:25])[H:26])([H:21])[H:22])[N@:16]([C:9]([N:15]1[H:40])([H:29])[H:30])[C:11]([H:34])([H:35])[H:36])[H:20]', inchi_key='PURNRQYQUQNZQQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091177', cmiles='[H:14][c:1]1[c:2]([n:11][n:12][c:4]([c:3]1[C:9]([H:23])([H:24])[H:25])[N@@:13]2[C@:8]([C:6]([C:5]([C:7]2([H:20])[H:21])([H:16])[H:17])([H:18])[H:19])([H:22])[C:10]([H:26])([H:27])[H:28])[H:15]', inchi_key='NJFJCISIVGIFFH-SECBINFHSA-N'), OptimizationResult(type='optimization', record_id='6091178', cmiles='[H:14][c:1]1[c:2]([n:11][n:12][c:4]([c:3]1[C:9]([H:23])([H:24])[H:25])[N@@:13]2[C@:8]([C:6]([C:5]([C:7]2([H:20])[H:21])([H:16])[H:17])([H:18])[H:19])([H:22])[C:10]([H:26])([H:27])[H:28])[H:15]', inchi_key='NJFJCISIVGIFFH-SECBINFHSA-N'), OptimizationResult(type='optimization', record_id='6091369', cmiles='[H:14][c:1]1[c:2]([c:4]([c:8]([c:7]([c:3]1[H:16])[c:9]2[n:11][c:5]([c:6]([n:12]2[H:23])[H:19])[H:18])[O:13][C:10]([H:20])([H:21])[H:22])[H:17])[H:15]', inchi_key='JVCBVNUOEFLXGK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091200', cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[n:14]2[c:7]([n:12][n:13][c:8]2[C:10]([H:23])([H:24])[H:25])[C:9]([H:20])([H:21])[H:22])[O:15][C:11]([H:26])([H:27])[H:28])[H:19])[H:17]', inchi_key='OVVNZUVQGVTDRA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091285', cmiles='[H:14][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:16])[H:18])[C@@:10]([H:24])([C:9]([H:22])([H:23])[N:11]([H:25])[C:7](=[O:12])[C:8]([H:19])([H:20])[H:21])[O:13][H:26])[H:17])[H:15]', inchi_key='KJCJYQYRPOJUKJ-SNVBAGLBSA-N'), OptimizationResult(type='optimization', record_id='6091286', cmiles='[H:14][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:16])[H:18])[C@@:10]([H:24])([C:9]([H:22])([H:23])[N:11]([H:25])[C:7](=[O:12])[C:8]([H:19])([H:20])[H:21])[O:13][H:26])[H:17])[H:15]', inchi_key='KJCJYQYRPOJUKJ-SNVBAGLBSA-N'), OptimizationResult(type='optimization', record_id='6091287', cmiles='[H:14][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:16])[H:18])[C@@:10]([H:24])([C:9]([H:22])([H:23])[N:11]([H:25])[C:7](=[O:12])[C:8]([H:19])([H:20])[H:21])[O:13][H:26])[H:17])[H:15]', inchi_key='KJCJYQYRPOJUKJ-SNVBAGLBSA-N'), OptimizationResult(type='optimization', record_id='6091288', cmiles='[H:14][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:16])[H:18])[C@@:10]([H:24])([C:9]([H:22])([H:23])[N:11]([H:25])[C:7](=[O:12])[C:8]([H:19])([H:20])[H:21])[O:13][H:26])[H:17])[H:15]', inchi_key='KJCJYQYRPOJUKJ-SNVBAGLBSA-N'), OptimizationResult(type='optimization', record_id='6091289', cmiles='[H:14][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:16])[H:18])[C@@:10]([H:24])([C:9]([H:22])([H:23])[N:11]([H:25])[C:7](=[O:12])[C:8]([H:19])([H:20])[H:21])[O:13][H:26])[H:17])[H:15]', inchi_key='KJCJYQYRPOJUKJ-SNVBAGLBSA-N'), OptimizationResult(type='optimization', record_id='6091290', cmiles='[H:14][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:16])[H:18])[C@@:10]([H:24])([C:9]([H:22])([H:23])[N:11]([H:25])[C:7](=[O:12])[C:8]([H:19])([H:20])[H:21])[O:13][H:26])[H:17])[H:15]', inchi_key='KJCJYQYRPOJUKJ-SNVBAGLBSA-N'), OptimizationResult(type='optimization', record_id='6091291', cmiles='[H:14][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:16])[H:18])[C@@:10]([H:24])([C:9]([H:22])([H:23])[N:11]([H:25])[C:7](=[O:12])[C:8]([H:19])([H:20])[H:21])[O:13][H:26])[H:17])[H:15]', inchi_key='KJCJYQYRPOJUKJ-SNVBAGLBSA-N'), OptimizationResult(type='optimization', record_id='6091292', cmiles='[H:14][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:16])[H:18])[C@@:10]([H:24])([C:9]([H:22])([H:23])[N:11]([H:25])[C:7](=[O:12])[C:8]([H:19])([H:20])[H:21])[O:13][H:26])[H:17])[H:15]', inchi_key='KJCJYQYRPOJUKJ-SNVBAGLBSA-N'), OptimizationResult(type='optimization', record_id='6091293', cmiles='[H:14][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:16])[H:18])[C@@:10]([H:24])([C:9]([H:22])([H:23])[N:11]([H:25])[C:7](=[O:12])[C:8]([H:19])([H:20])[H:21])[O:13][H:26])[H:17])[H:15]', inchi_key='KJCJYQYRPOJUKJ-SNVBAGLBSA-N'), OptimizationResult(type='optimization', record_id='6091306', cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[C@@:10]([H:26])([C@@:11]([H:27])([C:9]([H:24])([H:25])[O:14][H:29])[N:12]([H:28])[C:7](=[O:13])[C:8]([H:21])([H:22])[H:23])[O:15][H:30])[H:19])[H:17]', inchi_key='CCTYSLWJSAHBMD-MNOVXSKESA-N'), OptimizationResult(type='optimization', record_id='6091307', cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[C@@:10]([H:26])([C@@:11]([H:27])([C:9]([H:24])([H:25])[O:14][H:29])[N:12]([H:28])[C:7](=[O:13])[C:8]([H:21])([H:22])[H:23])[O:15][H:30])[H:19])[H:17]', inchi_key='CCTYSLWJSAHBMD-MNOVXSKESA-N'), OptimizationResult(type='optimization', record_id='6091308', cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[C@@:10]([H:26])([C@@:11]([H:27])([C:9]([H:24])([H:25])[O:14][H:29])[N:12]([H:28])[C:7](=[O:13])[C:8]([H:21])([H:22])[H:23])[O:15][H:30])[H:19])[H:17]', inchi_key='CCTYSLWJSAHBMD-MNOVXSKESA-N'), OptimizationResult(type='optimization', record_id='6091309', cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[C@@:10]([H:26])([C@@:11]([H:27])([C:9]([H:24])([H:25])[O:14][H:29])[N:12]([H:28])[C:7](=[O:13])[C:8]([H:21])([H:22])[H:23])[O:15][H:30])[H:19])[H:17]', inchi_key='CCTYSLWJSAHBMD-MNOVXSKESA-N'), OptimizationResult(type='optimization', record_id='6091310', cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[C@@:10]([H:26])([C@@:11]([H:27])([C:9]([H:24])([H:25])[O:14][H:29])[N:12]([H:28])[C:7](=[O:13])[C:8]([H:21])([H:22])[H:23])[O:15][H:30])[H:19])[H:17]', inchi_key='CCTYSLWJSAHBMD-MNOVXSKESA-N'), OptimizationResult(type='optimization', record_id='6091311', cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[C@@:10]([H:26])([C@@:11]([H:27])([C:9]([H:24])([H:25])[O:14][H:29])[N:12]([H:28])[C:7](=[O:13])[C:8]([H:21])([H:22])[H:23])[O:15][H:30])[H:19])[H:17]', inchi_key='CCTYSLWJSAHBMD-MNOVXSKESA-N'), OptimizationResult(type='optimization', record_id='6091312', cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[C@@:10]([H:26])([C@@:11]([H:27])([C:9]([H:24])([H:25])[O:14][H:29])[N:12]([H:28])[C:7](=[O:13])[C:8]([H:21])([H:22])[H:23])[O:15][H:30])[H:19])[H:17]', inchi_key='CCTYSLWJSAHBMD-MNOVXSKESA-N'), OptimizationResult(type='optimization', record_id='6091313', cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[C@@:10]([H:26])([C@@:11]([H:27])([C:9]([H:24])([H:25])[O:14][H:29])[N:12]([H:28])[C:7](=[O:13])[C:8]([H:21])([H:22])[H:23])[O:15][H:30])[H:19])[H:17]', inchi_key='CCTYSLWJSAHBMD-MNOVXSKESA-N'), OptimizationResult(type='optimization', record_id='6091314', cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[C@@:10]([H:26])([C@@:11]([H:27])([C:9]([H:24])([H:25])[O:14][H:29])[N:12]([H:28])[C:7](=[O:13])[C:8]([H:21])([H:22])[H:23])[O:15][H:30])[H:19])[H:17]', inchi_key='CCTYSLWJSAHBMD-MNOVXSKESA-N'), OptimizationResult(type='optimization', record_id='6091315', cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[C@@:10]([H:26])([C@@:11]([H:27])([C:9]([H:24])([H:25])[O:14][H:29])[N:12]([H:28])[C:7](=[O:13])[C:8]([H:21])([H:22])[H:23])[O:15][H:30])[H:19])[H:17]', inchi_key='CCTYSLWJSAHBMD-MNOVXSKESA-N'), OptimizationResult(type='optimization', record_id='6091316', cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[C@@:10]([H:26])([C@@:11]([H:27])([C:9]([H:24])([H:25])[O:14][H:29])[N:12]([H:28])[C:7](=[O:13])[C:8]([H:21])([H:22])[H:23])[O:15][H:30])[H:19])[H:17]', inchi_key='CCTYSLWJSAHBMD-MNOVXSKESA-N'), OptimizationResult(type='optimization', record_id='6091317', cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[C@@:10]([H:26])([C@@:11]([H:27])([C:9]([H:24])([H:25])[O:14][H:29])[N:12]([H:28])[C:7](=[O:13])[C:8]([H:21])([H:22])[H:23])[O:15][H:30])[H:19])[H:17]', inchi_key='CCTYSLWJSAHBMD-MNOVXSKESA-N'), OptimizationResult(type='optimization', record_id='6091318', cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[C@@:10]([H:26])([C@@:11]([H:27])([C:9]([H:24])([H:25])[O:14][H:29])[N:12]([H:28])[C:7](=[O:13])[C:8]([H:21])([H:22])[H:23])[O:15][H:30])[H:19])[H:17]', inchi_key='CCTYSLWJSAHBMD-MNOVXSKESA-N'), OptimizationResult(type='optimization', record_id='6091319', cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[C@@:10]([H:26])([C@@:11]([H:27])([C:9]([H:24])([H:25])[O:14][H:29])[N:12]([H:28])[C:7](=[O:13])[C:8]([H:21])([H:22])[H:23])[O:15][H:30])[H:19])[H:17]', inchi_key='CCTYSLWJSAHBMD-MNOVXSKESA-N'), OptimizationResult(type='optimization', record_id='6091320', cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[C@@:10]([H:26])([C@@:11]([H:27])([C:9]([H:24])([H:25])[O:14][H:29])[N:12]([H:28])[C:7](=[O:13])[C:8]([H:21])([H:22])[H:23])[O:15][H:30])[H:19])[H:17]', inchi_key='CCTYSLWJSAHBMD-MNOVXSKESA-N'), OptimizationResult(type='optimization', record_id='6091321', cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[C@@:10]([H:26])([C@@:11]([H:27])([C:9]([H:24])([H:25])[O:14][H:29])[N:12]([H:28])[C:7](=[O:13])[C:8]([H:21])([H:22])[H:23])[O:15][H:30])[H:19])[H:17]', inchi_key='CCTYSLWJSAHBMD-MNOVXSKESA-N'), OptimizationResult(type='optimization', record_id='6091322', cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[C@@:10]([H:26])([C@@:11]([H:27])([C:9]([H:24])([H:25])[O:14][H:29])[N:12]([H:28])[C:7](=[O:13])[C:8]([H:21])([H:22])[H:23])[O:15][H:30])[H:19])[H:17]', inchi_key='CCTYSLWJSAHBMD-MNOVXSKESA-N'), OptimizationResult(type='optimization', record_id='6091323', cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[C@@:10]([H:26])([C@@:11]([H:27])([C:9]([H:24])([H:25])[O:14][H:29])[N:12]([H:28])[C:7](=[O:13])[C:8]([H:21])([H:22])[H:23])[O:15][H:30])[H:19])[H:17]', inchi_key='CCTYSLWJSAHBMD-MNOVXSKESA-N'), OptimizationResult(type='optimization', record_id='6091265', cmiles='[H:19][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:21])[N:15]2[C:9](=[O:16])[C:7]3=[C:8]([C:10]2=[O:17])[C:12]([C:14]([C:13]([C:11]3([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:25])[H:26])[F:18])[H:22])[H:20]', inchi_key='PINAKBXFAZUJBZ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091249', cmiles='[H:25][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:19])([H:20])[H:21])[O:12][C:6]([H:22])([H:23])[H:24])([C:4]([H:16])([H:17])[H:18])[N:8]([H:26])[C:1](=[O:10])[C:3]([H:13])([H:14])[H:15]', inchi_key='RHVOGIHWWMMHOM-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='6091250', cmiles='[H:25][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:19])([H:20])[H:21])[O:12][C:6]([H:22])([H:23])[H:24])([C:4]([H:16])([H:17])[H:18])[N:8]([H:26])[C:1](=[O:10])[C:3]([H:13])([H:14])[H:15]', inchi_key='RHVOGIHWWMMHOM-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='6091251', cmiles='[H:25][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:19])([H:20])[H:21])[O:12][C:6]([H:22])([H:23])[H:24])([C:4]([H:16])([H:17])[H:18])[N:8]([H:26])[C:1](=[O:10])[C:3]([H:13])([H:14])[H:15]', inchi_key='RHVOGIHWWMMHOM-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='6091252', cmiles='[H:25][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:19])([H:20])[H:21])[O:12][C:6]([H:22])([H:23])[H:24])([C:4]([H:16])([H:17])[H:18])[N:8]([H:26])[C:1](=[O:10])[C:3]([H:13])([H:14])[H:15]', inchi_key='RHVOGIHWWMMHOM-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='6091253', cmiles='[H:25][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:19])([H:20])[H:21])[O:12][C:6]([H:22])([H:23])[H:24])([C:4]([H:16])([H:17])[H:18])[N:8]([H:26])[C:1](=[O:10])[C:3]([H:13])([H:14])[H:15]', inchi_key='RHVOGIHWWMMHOM-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='6091254', cmiles='[H:25][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:19])([H:20])[H:21])[O:12][C:6]([H:22])([H:23])[H:24])([C:4]([H:16])([H:17])[H:18])[N:8]([H:26])[C:1](=[O:10])[C:3]([H:13])([H:14])[H:15]', inchi_key='RHVOGIHWWMMHOM-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='6091255', cmiles='[H:25][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:19])([H:20])[H:21])[O:12][C:6]([H:22])([H:23])[H:24])([C:4]([H:16])([H:17])[H:18])[N:8]([H:26])[C:1](=[O:10])[C:3]([H:13])([H:14])[H:15]', inchi_key='RHVOGIHWWMMHOM-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='6091256', cmiles='[H:25][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:19])([H:20])[H:21])[O:12][C:6]([H:22])([H:23])[H:24])([C:4]([H:16])([H:17])[H:18])[N:8]([H:26])[C:1](=[O:10])[C:3]([H:13])([H:14])[H:15]', inchi_key='RHVOGIHWWMMHOM-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='6091257', cmiles='[H:25][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:19])([H:20])[H:21])[O:12][C:6]([H:22])([H:23])[H:24])([C:4]([H:16])([H:17])[H:18])[N:8]([H:26])[C:1](=[O:10])[C:3]([H:13])([H:14])[H:15]', inchi_key='RHVOGIHWWMMHOM-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='6091258', cmiles='[H:25][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:19])([H:20])[H:21])[O:12][C:6]([H:22])([H:23])[H:24])([C:4]([H:16])([H:17])[H:18])[N:8]([H:26])[C:1](=[O:10])[C:3]([H:13])([H:14])[H:15]', inchi_key='RHVOGIHWWMMHOM-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='6091259', cmiles='[H:25][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:19])([H:20])[H:21])[O:12][C:6]([H:22])([H:23])[H:24])([C:4]([H:16])([H:17])[H:18])[N:8]([H:26])[C:1](=[O:10])[C:3]([H:13])([H:14])[H:15]', inchi_key='RHVOGIHWWMMHOM-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='6091260', cmiles='[H:25][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:19])([H:20])[H:21])[O:12][C:6]([H:22])([H:23])[H:24])([C:4]([H:16])([H:17])[H:18])[N:8]([H:26])[C:1](=[O:10])[C:3]([H:13])([H:14])[H:15]', inchi_key='RHVOGIHWWMMHOM-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='6091261', cmiles='[H:25][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:19])([H:20])[H:21])[O:12][C:6]([H:22])([H:23])[H:24])([C:4]([H:16])([H:17])[H:18])[N:8]([H:26])[C:1](=[O:10])[C:3]([H:13])([H:14])[H:15]', inchi_key='RHVOGIHWWMMHOM-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='6091454', cmiles='[H:17][c:1]1[c:2]([c:6]([c:10]([c:7]([c:3]1[H:19])[H:23])[C:13](=[O:15])[N:14]([H:26])[c:11]2[c:8]([c:4]([c:5]([c:9]([c:12]2[O:16][H:27])[H:25])[H:21])[H:20])[H:24])[H:22])[H:18]', inchi_key='UYKVWAQEMQDRGG-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091455', cmiles='[H:17][c:1]1[c:2]([c:6]([c:10]([c:7]([c:3]1[H:19])[H:23])[C:13](=[O:15])[N:14]([H:26])[c:11]2[c:8]([c:4]([c:5]([c:9]([c:12]2[O:16][H:27])[H:25])[H:21])[H:20])[H:24])[H:22])[H:18]', inchi_key='UYKVWAQEMQDRGG-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091456', cmiles='[H:17][c:1]1[c:2]([c:6]([c:10]([c:7]([c:3]1[H:19])[H:23])[C:13](=[O:15])[N:14]([H:26])[c:11]2[c:8]([c:4]([c:5]([c:9]([c:12]2[O:16][H:27])[H:25])[H:21])[H:20])[H:24])[H:22])[H:18]', inchi_key='UYKVWAQEMQDRGG-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091451', cmiles='[H:11][c:1]1[c:2]([s:10][c:4]([c:3]1[C:5](=[O:9])[N:7]([H:16])[H:17])[N:8]([H:18])[C:6]([H:13])([H:14])[H:15])[H:12]', inchi_key='YTFBEFPTDUGZNR-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091452', cmiles='[H:11][c:1]1[c:2]([s:10][c:4]([c:3]1[C:5](=[O:9])[N:7]([H:16])[H:17])[N:8]([H:18])[C:6]([H:13])([H:14])[H:15])[H:12]', inchi_key='YTFBEFPTDUGZNR-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091453', cmiles='[H:11][c:1]1[c:2]([s:10][c:4]([c:3]1[C:5](=[O:9])[N:7]([H:16])[H:17])[N:8]([H:18])[C:6]([H:13])([H:14])[H:15])[H:12]', inchi_key='YTFBEFPTDUGZNR-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091391', cmiles='[H:18][c:1]1[c:3]([c:7]([c:11]([c:8]([c:4]1[H:21])[H:25])[N:15]([H:30])[c:12]2[c:9]([c:5]([c:2]([c:6]([c:10]2[C:13](=[O:16])[O:17][C:14]([H:27])([H:28])[H:29])[H:23])[H:19])[H:22])[H:26])[H:24])[H:20]', inchi_key='ODDHBYXHXZCAGQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091392', cmiles='[H:18][c:1]1[c:3]([c:7]([c:11]([c:8]([c:4]1[H:21])[H:25])[N:15]([H:30])[c:12]2[c:9]([c:5]([c:2]([c:6]([c:10]2[C:13](=[O:16])[O:17][C:14]([H:27])([H:28])[H:29])[H:23])[H:19])[H:22])[H:26])[H:24])[H:20]', inchi_key='ODDHBYXHXZCAGQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091393', cmiles='[H:18][c:1]1[c:3]([c:7]([c:11]([c:8]([c:4]1[H:21])[H:25])[N:15]([H:30])[c:12]2[c:9]([c:5]([c:2]([c:6]([c:10]2[C:13](=[O:16])[O:17][C:14]([H:27])([H:28])[H:29])[H:23])[H:19])[H:22])[H:26])[H:24])[H:20]', inchi_key='ODDHBYXHXZCAGQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091394', cmiles='[H:18][c:1]1[c:3]([c:7]([c:11]([c:8]([c:4]1[H:21])[H:25])[N:15]([H:30])[c:12]2[c:9]([c:5]([c:2]([c:6]([c:10]2[C:13](=[O:16])[O:17][C:14]([H:27])([H:28])[H:29])[H:23])[H:19])[H:22])[H:26])[H:24])[H:20]', inchi_key='ODDHBYXHXZCAGQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091395', cmiles='[H:18][c:1]1[c:3]([c:7]([c:11]([c:8]([c:4]1[H:21])[H:25])[N:15]([H:30])[c:12]2[c:9]([c:5]([c:2]([c:6]([c:10]2[C:13](=[O:16])[O:17][C:14]([H:27])([H:28])[H:29])[H:23])[H:19])[H:22])[H:26])[H:24])[H:20]', inchi_key='ODDHBYXHXZCAGQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091396', cmiles='[H:18][c:1]1[c:3]([c:7]([c:11]([c:8]([c:4]1[H:21])[H:25])[N:15]([H:30])[c:12]2[c:9]([c:5]([c:2]([c:6]([c:10]2[C:13](=[O:16])[O:17][C:14]([H:27])([H:28])[H:29])[H:23])[H:19])[H:22])[H:26])[H:24])[H:20]', inchi_key='ODDHBYXHXZCAGQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091397', cmiles='[H:18][c:1]1[c:3]([c:7]([c:11]([c:8]([c:4]1[H:21])[H:25])[N:15]([H:30])[c:12]2[c:9]([c:5]([c:2]([c:6]([c:10]2[C:13](=[O:16])[O:17][C:14]([H:27])([H:28])[H:29])[H:23])[H:19])[H:22])[H:26])[H:24])[H:20]', inchi_key='ODDHBYXHXZCAGQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091376', cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[O:11][H:22])[C:7](=[O:10])[O:12][C:9]([H:19])([H:20])[H:21])[C:8]([H:16])([H:17])[H:18])[H:14]', inchi_key='GPNCYIZKJTXKRO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091377', cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[O:11][H:22])[C:7](=[O:10])[O:12][C:9]([H:19])([H:20])[H:21])[C:8]([H:16])([H:17])[H:18])[H:14]', inchi_key='GPNCYIZKJTXKRO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091434', cmiles='[H:11][C:1]1=[N:7][N:8]([C:3]([O:10]1)([C:5]([H:15])([H:16])[H:17])[C:6]([H:18])([H:19])[H:20])[C:2](=[O:9])[C:4]([H:12])([H:13])[H:14]', inchi_key='OJPHECJXUFDEEH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091446', cmiles='[H:14][c:1]1[c:2]([c:4]([o:13][c:3]1[H:16])/[C:8](=[C:6]\\\\2/[C:7](=[O:12])[N:11]([C:5](=[N:10]2)[H:17])[C:9]([H:19])([H:20])[H:21])/[H:18])[H:15]', inchi_key='WSPRZAHDJPBSPB-YVMONPNESA-N'), OptimizationResult(type='optimization', record_id='6091447', cmiles='[H:14][c:1]1[c:2]([c:4]([o:13][c:3]1[H:16])/[C:8](=[C:6]\\\\2/[C:7](=[O:12])[N:11]([C:5](=[N:10]2)[H:17])[C:9]([H:19])([H:20])[H:21])/[H:18])[H:15]', inchi_key='WSPRZAHDJPBSPB-YVMONPNESA-N'), OptimizationResult(type='optimization', record_id='6091335', cmiles='[H:12][c:1]1[c:3]([c:4]([n:9][c:2]([n:8]1)[H:13])[N:10]2[C:6]([C:5]([C:7]2([H:18])[H:19])([H:14])[H:15])([H:16])[H:17])[Cl:11]', inchi_key='LQDSDOGLFAZWKS-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='6091341', cmiles='[H:21][C@@:6]([C:1](=[O:9])[N:8]([H:24])[C:2]([H:11])([H:12])[H:13])([C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[S:10][C:3]([H:14])([H:15])[H:16])[N:7]([H:22])[H:23]', inchi_key='IRZOJKYRJZTMOW-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='6091342', cmiles='[H:21][C@@:6]([C:1](=[O:9])[N:8]([H:24])[C:2]([H:11])([H:12])[H:13])([C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[S:10][C:3]([H:14])([H:15])[H:16])[N:7]([H:22])[H:23]', inchi_key='IRZOJKYRJZTMOW-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='6091343', cmiles='[H:21][C@@:6]([C:1](=[O:9])[N:8]([H:24])[C:2]([H:11])([H:12])[H:13])([C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[S:10][C:3]([H:14])([H:15])[H:16])[N:7]([H:22])[H:23]', inchi_key='IRZOJKYRJZTMOW-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='6091344', cmiles='[H:21][C@@:6]([C:1](=[O:9])[N:8]([H:24])[C:2]([H:11])([H:12])[H:13])([C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[S:10][C:3]([H:14])([H:15])[H:16])[N:7]([H:22])[H:23]', inchi_key='IRZOJKYRJZTMOW-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='6091345', cmiles='[H:21][C@@:6]([C:1](=[O:9])[N:8]([H:24])[C:2]([H:11])([H:12])[H:13])([C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[S:10][C:3]([H:14])([H:15])[H:16])[N:7]([H:22])[H:23]', inchi_key='IRZOJKYRJZTMOW-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='6091346', cmiles='[H:21][C@@:6]([C:1](=[O:9])[N:8]([H:24])[C:2]([H:11])([H:12])[H:13])([C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[S:10][C:3]([H:14])([H:15])[H:16])[N:7]([H:22])[H:23]', inchi_key='IRZOJKYRJZTMOW-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='6091347', cmiles='[H:21][C@@:6]([C:1](=[O:9])[N:8]([H:24])[C:2]([H:11])([H:12])[H:13])([C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[S:10][C:3]([H:14])([H:15])[H:16])[N:7]([H:22])[H:23]', inchi_key='IRZOJKYRJZTMOW-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='6091348', cmiles='[H:21][C@@:6]([C:1](=[O:9])[N:8]([H:24])[C:2]([H:11])([H:12])[H:13])([C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[S:10][C:3]([H:14])([H:15])[H:16])[N:7]([H:22])[H:23]', inchi_key='IRZOJKYRJZTMOW-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='6091349', cmiles='[H:21][C@@:6]([C:1](=[O:9])[N:8]([H:24])[C:2]([H:11])([H:12])[H:13])([C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[S:10][C:3]([H:14])([H:15])[H:16])[N:7]([H:22])[H:23]', inchi_key='IRZOJKYRJZTMOW-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='6091350', cmiles='[H:21][C@@:6]([C:1](=[O:9])[N:8]([H:24])[C:2]([H:11])([H:12])[H:13])([C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[S:10][C:3]([H:14])([H:15])[H:16])[N:7]([H:22])[H:23]', inchi_key='IRZOJKYRJZTMOW-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='6091351', cmiles='[H:21][C@@:6]([C:1](=[O:9])[N:8]([H:24])[C:2]([H:11])([H:12])[H:13])([C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[S:10][C:3]([H:14])([H:15])[H:16])[N:7]([H:22])[H:23]', inchi_key='IRZOJKYRJZTMOW-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='6091352', cmiles='[H:21][C@@:6]([C:1](=[O:9])[N:8]([H:24])[C:2]([H:11])([H:12])[H:13])([C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[S:10][C:3]([H:14])([H:15])[H:16])[N:7]([H:22])[H:23]', inchi_key='IRZOJKYRJZTMOW-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='6091353', cmiles='[H:21][C@@:6]([C:1](=[O:9])[N:8]([H:24])[C:2]([H:11])([H:12])[H:13])([C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[S:10][C:3]([H:14])([H:15])[H:16])[N:7]([H:22])[H:23]', inchi_key='IRZOJKYRJZTMOW-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='6091354', cmiles='[H:21][C@@:6]([C:1](=[O:9])[N:8]([H:24])[C:2]([H:11])([H:12])[H:13])([C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[S:10][C:3]([H:14])([H:15])[H:16])[N:7]([H:22])[H:23]', inchi_key='IRZOJKYRJZTMOW-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='6091355', cmiles='[H:21][C@@:6]([C:1](=[O:9])[N:8]([H:24])[C:2]([H:11])([H:12])[H:13])([C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[S:10][C:3]([H:14])([H:15])[H:16])[N:7]([H:22])[H:23]', inchi_key='IRZOJKYRJZTMOW-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='6091427', cmiles='[H:8][C:1](=[N:4][N:6]([H:14])[C:2](=[S:7])[N:5]([H:13])[C:3]([H:10])([H:11])[H:12])[H:9]', inchi_key='JXBOYRTYSDNPAZ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434757', cmiles='[H:22][c:1]1[c:2]([c:9]2[c:5]([c:3]([c:7]1[C:14]([H:29])([H:30])[H:31])[H:24])[c:8](=[O:18])[c:6]([c:4]([o:21]2)[H:25])/[C:12](=[N:15]/[N:17]3[C:11](=[O:20])[N:16]([C:10](=[O:19])[C:13]3([H:27])[H:28])[H:32])/[H:26])[H:23]', inchi_key='YHMJMFFJWQMSKH-PJQLUOCWSA-N'), OptimizationResult(type='optimization', record_id='18434758', cmiles='[H:22][c:1]1[c:2]([c:9]2[c:5]([c:3]([c:7]1[C:14]([H:29])([H:30])[H:31])[H:24])[c:8](=[O:18])[c:6]([c:4]([o:21]2)[H:25])/[C:12](=[N:15]/[N:17]3[C:11](=[O:20])[N:16]([C:10](=[O:19])[C:13]3([H:27])[H:28])[H:32])/[H:26])[H:23]', inchi_key='YHMJMFFJWQMSKH-PJQLUOCWSA-N'), OptimizationResult(type='optimization', record_id='18434759', cmiles='[H:18][c:1]1[c:2]([n:14][c:4]([c:3]([n:13]1)[N@:15]2[C:5]([C@@:7]([C@:8]([C:6]2([H:22])[H:23])([C:10]([H:28])([H:29])[H:30])[O:17][H:37])([H:24])[C:9]([H:25])([H:26])[H:27])([H:20])[H:21])[N:16]([C:11]([H:31])([H:32])[H:33])[C:12]([H:34])([H:35])[H:36])[H:19]', inchi_key='MUIPLCCIZBJSKE-BXKDBHETSA-N'), OptimizationResult(type='optimization', record_id='18434760', cmiles='[H:18][c:1]1[c:2]([n:14][c:4]([c:3]([n:13]1)[N@:15]2[C:5]([C@@:7]([C@:8]([C:6]2([H:22])[H:23])([C:10]([H:28])([H:29])[H:30])[O:17][H:37])([H:24])[C:9]([H:25])([H:26])[H:27])([H:20])[H:21])[N:16]([C:11]([H:31])([H:32])[H:33])[C:12]([H:34])([H:35])[H:36])[H:19]', inchi_key='MUIPLCCIZBJSKE-BXKDBHETSA-N'), OptimizationResult(type='optimization', record_id='18434761', cmiles='[H:11][c:1]1[c:2]([c:4]([s:10][c:3]1[H:13])[C:6]([H:14])([H:15])/[C:5](=[N:7]\\\\[O:9][H:18])/[N:8]([H:16])[H:17])[H:12]', inchi_key='LHSWRTYGIVUVHO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434762', cmiles='[H:11][c:1]1[c:2]([c:4]([s:10][c:3]1[H:13])[C:6]([H:14])([H:15])/[C:5](=[N:7]\\\\[O:9][H:18])/[N:8]([H:16])[H:17])[H:12]', inchi_key='LHSWRTYGIVUVHO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434763', cmiles='[H:11][c:1]1[c:2]([c:4]([s:10][c:3]1[H:13])[C:6]([H:14])([H:15])/[C:5](=[N:7]\\\\[O:9][H:18])/[N:8]([H:16])[H:17])[H:12]', inchi_key='LHSWRTYGIVUVHO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434764', cmiles='[H:11][c:1]1[c:2]([c:4]([s:10][c:3]1[H:13])[C:6]([H:14])([H:15])/[C:5](=[N:7]\\\\[O:9][H:18])/[N:8]([H:16])[H:17])[H:12]', inchi_key='LHSWRTYGIVUVHO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434765', cmiles='[H:11][c:1]1[c:2]([c:4]([s:10][c:3]1[H:13])[C:6]([H:14])([H:15])/[C:5](=[N:7]\\\\[O:9][H:18])/[N:8]([H:16])[H:17])[H:12]', inchi_key='LHSWRTYGIVUVHO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434766', cmiles='[H:11][c:1]1[c:2]([c:4]([s:10][c:3]1[H:13])[C:6]([H:14])([H:15])/[C:5](=[N:7]\\\\[O:9][H:18])/[N:8]([H:16])[H:17])[H:12]', inchi_key='LHSWRTYGIVUVHO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434767', cmiles='[H:22][c:1]1[c:4]([c:2]([c:6]([c:3]([c:5]1[C:14]([F:19])([F:20])[F:21])[H:24])[O:18][C:13]([H:31])([H:32])[H:33])[H:23])[c:9]2[n:15][c:7]3[c:8]([n:16]2[H:34])[C:11]([C:12]([N:17]([C:10]3([H:25])[H:26])[H:35])([H:29])[H:30])([H:27])[H:28]', inchi_key='BHPLXFQWZOHIPR-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434768', cmiles='[H:22][c:1]1[c:4]([c:2]([c:6]([c:3]([c:5]1[C:14]([F:19])([F:20])[F:21])[H:24])[O:18][C:13]([H:31])([H:32])[H:33])[H:23])[c:9]2[n:15][c:7]3[c:8]([n:16]2[H:34])[C:11]([C:12]([N:17]([C:10]3([H:25])[H:26])[H:35])([H:29])[H:30])([H:27])[H:28]', inchi_key='BHPLXFQWZOHIPR-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434769', cmiles='[H:22][c:1]1[c:4]([c:2]([c:6]([c:3]([c:5]1[C:14]([F:19])([F:20])[F:21])[H:24])[O:18][C:13]([H:31])([H:32])[H:33])[H:23])[c:9]2[n:15][c:7]3[c:8]([n:16]2[H:34])[C:11]([C:12]([N:17]([C:10]3([H:25])[H:26])[H:35])([H:29])[H:30])([H:27])[H:28]', inchi_key='BHPLXFQWZOHIPR-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434770', cmiles='[H:22][c:1]1[c:4]([c:2]([c:6]([c:3]([c:5]1[C:14]([F:19])([F:20])[F:21])[H:24])[O:18][C:13]([H:31])([H:32])[H:33])[H:23])[c:9]2[n:15][c:7]3[c:8]([n:16]2[H:34])[C:11]([C:12]([N:17]([C:10]3([H:25])[H:26])[H:35])([H:29])[H:30])([H:27])[H:28]', inchi_key='BHPLXFQWZOHIPR-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434771', cmiles='[H:15][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:17])[O:12][C:8]([O:13]2)([H:18])[H:19])[C:7](=[O:11])[O:14][C:10]([H:23])([H:24])[C:9]([H:20])([H:21])[H:22])[H:16]', inchi_key='TYQKHCZKVCIXAJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434772', cmiles='[H:15][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:17])[O:12][C:8]([O:13]2)([H:18])[H:19])[C:7](=[O:11])[O:14][C:10]([H:23])([H:24])[C:9]([H:20])([H:21])[H:22])[H:16]', inchi_key='TYQKHCZKVCIXAJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434773', cmiles='[H:15][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:17])[O:12][C:8]([O:13]2)([H:18])[H:19])[C:7](=[O:11])[O:14][C:10]([H:23])([H:24])[C:9]([H:20])([H:21])[H:22])[H:16]', inchi_key='TYQKHCZKVCIXAJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434774', cmiles='[H:15][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:17])[O:12][C:8]([O:13]2)([H:18])[H:19])[C:7](=[O:11])[O:14][C:10]([H:23])([H:24])[C:9]([H:20])([H:21])[H:22])[H:16]', inchi_key='TYQKHCZKVCIXAJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434775', cmiles='[H:17][C@:5]1([C:4]([O:9][C:3]([C:2]([N:7]1[H:21])([H:11])[H:12])([H:13])[H:14])([H:15])[H:16])[C:1](=[O:8])[O:10][C:6]([H:18])([H:19])[H:20]', inchi_key='VVYXIRKYWOEDRA-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='18434776', cmiles='[H:17][C@:5]1([C:4]([O:9][C:3]([C:2]([N:7]1[H:21])([H:11])[H:12])([H:13])[H:14])([H:15])[H:16])[C:1](=[O:8])[O:10][C:6]([H:18])([H:19])[H:20]', inchi_key='VVYXIRKYWOEDRA-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='18434777', cmiles='[H:17][C@:5]1([C:4]([O:9][C:3]([C:2]([N:7]1[H:21])([H:11])[H:12])([H:13])[H:14])([H:15])[H:16])[C:1](=[O:8])[O:10][C:6]([H:18])([H:19])[H:20]', inchi_key='VVYXIRKYWOEDRA-YFKPBYRVSA-N'), OptimizationResult(type='optimization', record_id='18434778', cmiles='[H:17][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[N+:11](=[O:14])[O-:12])[C@@:9]2([C:8]([O:15][C:7](=[O:13])[N:10]2[H:23])([H:20])[H:21])[H:22])[H:19])[F:16])[H:18]', inchi_key='LTLOXGMRRNKATA-ZETCQYMHSA-N'), OptimizationResult(type='optimization', record_id='18434779', cmiles='[H:17][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[N+:11](=[O:14])[O-:12])[C@@:9]2([C:8]([O:15][C:7](=[O:13])[N:10]2[H:23])([H:20])[H:21])[H:22])[H:19])[F:16])[H:18]', inchi_key='LTLOXGMRRNKATA-ZETCQYMHSA-N'), OptimizationResult(type='optimization', record_id='18434780', cmiles='[H:16][c:1]1[c:2]([c:6]([c:5]([c:3]([c:4]1[C:10]([H:24])([H:25])[H:26])[H:18])[O:14][C:11]([H:27])([H:28])[C:9]2([O:12][C:7]([C:8]([O:13]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:17]', inchi_key='LOCUFULHMDBWPP-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434781', cmiles='[H:16][c:1]1[c:2]([c:6]([c:5]([c:3]([c:4]1[C:10]([H:24])([H:25])[H:26])[H:18])[O:14][C:11]([H:27])([H:28])[C:9]2([O:12][C:7]([C:8]([O:13]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:17]', inchi_key='LOCUFULHMDBWPP-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434782', cmiles='[H:16][c:1]1[c:2]([c:6]([c:5]([c:3]([c:4]1[C:10]([H:24])([H:25])[H:26])[H:18])[O:14][C:11]([H:27])([H:28])[C:9]2([O:12][C:7]([C:8]([O:13]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:17]', inchi_key='LOCUFULHMDBWPP-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434796', cmiles='[H:16][c:1]1[c:2]([c:6]([c:5]([c:3]([c:4]1[C:10]([H:24])([H:25])[H:26])[H:18])[O:14][C:11]([H:27])([H:28])[C:9]2([O:12][C:7]([C:8]([O:13]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:17]', inchi_key='LOCUFULHMDBWPP-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434815', cmiles='[H:16][c:1]1[c:2]([c:6]([c:5]([c:3]([c:4]1[C:10]([H:24])([H:25])[H:26])[H:18])[O:14][C:11]([H:27])([H:28])[C:9]2([O:12][C:7]([C:8]([O:13]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:17]', inchi_key='LOCUFULHMDBWPP-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434816', cmiles='[H:16][c:1]1[c:2]([c:6]([c:5]([c:3]([c:4]1[C:10]([H:24])([H:25])[H:26])[H:18])[O:14][C:11]([H:27])([H:28])[C:9]2([O:12][C:7]([C:8]([O:13]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:17]', inchi_key='LOCUFULHMDBWPP-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434817', cmiles='[H:16][c:1]1[c:2]([c:6]([c:5]([c:3]([c:4]1[C:10]([H:24])([H:25])[H:26])[H:18])[O:14][C:11]([H:27])([H:28])[C:9]2([O:12][C:7]([C:8]([O:13]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:17]', inchi_key='LOCUFULHMDBWPP-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434818', cmiles='[H:16][c:1]1[c:2]([c:6]([c:5]([c:3]([c:4]1[C:10]([H:24])([H:25])[H:26])[H:18])[O:14][C:11]([H:27])([H:28])[C:9]2([O:12][C:7]([C:8]([O:13]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:17]', inchi_key='LOCUFULHMDBWPP-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434819', cmiles='[H:16][c:1]1[c:2]([c:6]([c:5]([c:3]([c:4]1[C:10]([H:24])([H:25])[H:26])[H:18])[O:14][C:11]([H:27])([H:28])[C:9]2([O:12][C:7]([C:8]([O:13]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:17]', inchi_key='LOCUFULHMDBWPP-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434856', cmiles='[H:13][c:2]1[c:3]([c:6]([n:11][c:4]([c:5]1[Cl:12])[H:15])[C:9]2([C:7]([C:8]2([H:18])[H:19])([H:16])[H:17])[C:1]#[N:10])[H:14]', inchi_key='DUHYHPLFWJCKAZ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434857', cmiles='[H:13][c:2]1[c:3]([c:6]([n:11][c:4]([c:5]1[Cl:12])[H:15])[C:9]2([C:7]([C:8]2([H:18])[H:19])([H:16])[H:17])[C:1]#[N:10])[H:14]', inchi_key='DUHYHPLFWJCKAZ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434858', cmiles='[H:13][c:1]1[c:2]([c:7]2[c:4]([c:5]([n:11][c:6]([c:8]2[c:9]([c:3]1[H:15])[O:12][C:10]([H:19])([H:20])[H:21])[H:18])[H:17])[H:16])[H:14]', inchi_key='HHZGHKIHHIKUHK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434859', cmiles='[H:9][c:1]1[c:2]([n:5][c:3]([s:7]1)[C:4]([H:10])([H:11])[N:6]([H:12])[H:13])[Br:8]', inchi_key='TWNJOLKBUQYMEW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434860', cmiles='[H:9][c:1]1[c:2]([n:5][c:3]([s:7]1)[C:4]([H:10])([H:11])[N:6]([H:12])[H:13])[Br:8]', inchi_key='TWNJOLKBUQYMEW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434861', cmiles='[H:12][c:1]1[c:3]([c:6]([c:4]([c:2]([c:5]1[C:8]([H:17])([H:18])[H:19])[H:13])[H:15])/[N:10]=[C:7](/[H:16])\\\\[O:11][C:9]([H:20])([H:21])[H:22])[H:14]', inchi_key='JVFZTLGIXAFEDP-YFHOEESVSA-N'), OptimizationResult(type='optimization', record_id='18434862', cmiles='[H:15][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:17])[c:7]2[n:11][c:8]([n:12][o:13]2)[C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[Br:14])[H:18])[H:16]', inchi_key='GTXIOLDSSMKRDR-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434863', cmiles='[H:15][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:17])[c:7]2[n:11][c:8]([n:12][o:13]2)[C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[Br:14])[H:18])[H:16]', inchi_key='GTXIOLDSSMKRDR-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434864', cmiles='[H:15][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:17])[c:7]2[n:11][c:8]([n:12][o:13]2)[C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[Br:14])[H:18])[H:16]', inchi_key='GTXIOLDSSMKRDR-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434865', cmiles='[H:15][c:1]1[c:2]([c:5]2[c:6]([c:7]([c:4]([n:11]([c:9]2=[O:12])[H:22])[H:18])[O:13][C:10]([H:19])([H:20])[H:21])[c:8]([c:3]1[H:17])[Cl:14])[H:16]', inchi_key='VXGSYGILMSFHCY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434866', cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]([c:8]([c:3]1[H:22])[H:27])[n:18]2[c:11]3[c:9]([c:5]([c:4]([c:6]([c:10]3[n:17][c:13]2[C@:16]([H:34])([C:15]([H:31])([H:32])[H:33])[N:19]([H:35])[H:36])[H:25])[H:23])[H:24])[C:14]([H:28])([H:29])[H:30])[H:26])[H:21]', inchi_key='AUESLSUHCZOWNX-LBPRGKRZSA-N'), OptimizationResult(type='optimization', record_id='18434867', cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]([c:8]([c:3]1[H:22])[H:27])[n:18]2[c:11]3[c:9]([c:5]([c:4]([c:6]([c:10]3[n:17][c:13]2[C@:16]([H:34])([C:15]([H:31])([H:32])[H:33])[N:19]([H:35])[H:36])[H:25])[H:23])[H:24])[C:14]([H:28])([H:29])[H:30])[H:26])[H:21]', inchi_key='AUESLSUHCZOWNX-LBPRGKRZSA-N'), OptimizationResult(type='optimization', record_id='18434868', cmiles='[H:14][C:1]#[C:2][c:7]1[c:5]([c:3]([c:4]([c:6]([c:8]1[C:9](=[O:12])[O:13][C:11]([H:22])([H:23])[C:10]([H:19])([H:20])[H:21])[H:18])[H:16])[H:15])[H:17]', inchi_key='RDKANJFJBXFYSA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434869', cmiles='[H:14][C:1]#[C:2][c:7]1[c:5]([c:3]([c:4]([c:6]([c:8]1[C:9](=[O:12])[O:13][C:11]([H:22])([H:23])[C:10]([H:19])([H:20])[H:21])[H:18])[H:16])[H:15])[H:17]', inchi_key='RDKANJFJBXFYSA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434870', cmiles='[H:14][C:1]#[C:2][c:7]1[c:5]([c:3]([c:4]([c:6]([c:8]1[C:9](=[O:12])[O:13][C:11]([H:22])([H:23])[C:10]([H:19])([H:20])[H:21])[H:18])[H:16])[H:15])[H:17]', inchi_key='RDKANJFJBXFYSA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434871', cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:19])[C:11]3([C:7]([C:9]([N:15]([C:10]([C:8]3([H:23])[H:24])([H:27])[H:28])[H:35])([H:25])[H:26])([H:21])[H:22])[O:16][C:12]2([C:13]([H:29])([H:30])[H:31])[C:14]([H:32])([H:33])[H:34])[H:20])[H:18]', inchi_key='YJJHIMYQURVDAR-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434872', cmiles='[H:15][c:1]1[c:2]([c:6]([c:5]([c:3]([c:4]1[N+:10](=[O:12])[O-:11])[C@:8]([H:20])([C:7]([H:17])([H:18])[H:19])[N:9]([H:21])[H:22])[O:13][H:23])[Cl:14])[H:16]', inchi_key='NOPICYSEHMCUDK-BYPYZUCNSA-N'), OptimizationResult(type='optimization', record_id='18434873', cmiles='[H:15][c:1]1[c:2]([c:6]([c:5]([c:3]([c:4]1[N+:10](=[O:12])[O-:11])[C@:8]([H:20])([C:7]([H:17])([H:18])[H:19])[N:9]([H:21])[H:22])[O:13][H:23])[Cl:14])[H:16]', inchi_key='NOPICYSEHMCUDK-BYPYZUCNSA-N'), OptimizationResult(type='optimization', record_id='18434874', cmiles='[H:16][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:18])[F:15])[H:19])/[N:11]=[N:12]\\\\[N:13]2[C:7]([C:9]([O:14][C:10]([C:8]2([H:22])[H:23])([H:26])[H:27])([H:24])[H:25])([H:20])[H:21])[H:17]', inchi_key='KQTXOAAJYZGRNB-SEYXRHQNSA-N'), OptimizationResult(type='optimization', record_id='18434875', cmiles='[H:16][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:18])[F:15])[H:19])/[N:11]=[N:12]\\\\[N:13]2[C:7]([C:9]([O:14][C:10]([C:8]2([H:22])[H:23])([H:26])[H:27])([H:24])[H:25])([H:20])[H:21])[H:17]', inchi_key='KQTXOAAJYZGRNB-SEYXRHQNSA-N'), OptimizationResult(type='optimization', record_id='18434876', cmiles='[H:13][c:2]1[c:3]([c:6]([n:11][c:4]([c:5]1[Br:12])[H:15])[C:9]2([C:7]([C:8]2([H:18])[H:19])([H:16])[H:17])[C:1]#[N:10])[H:14]', inchi_key='GGRMZTUSQIMIPA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434877', cmiles='[H:13][c:2]1[c:3]([c:6]([n:11][c:4]([c:5]1[Br:12])[H:15])[C:9]2([C:7]([C:8]2([H:18])[H:19])([H:16])[H:17])[C:1]#[N:10])[H:14]', inchi_key='GGRMZTUSQIMIPA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434878', cmiles='[H:19][c:1]1[c:2]([c:4]([c:9]([c:5]([c:3]1[H:21])[H:23])/[N:15]=[N:16]/[c:10]2[c:6]([c:8]([c:7]([c:12]([c:11]2[O:17][H:31])[Br:18])[H:25])[C:14]([H:29])([H:30])[C:13]([H:26])([H:27])[H:28])[H:24])[H:22])[H:20]', inchi_key='AOWZWLUMBROUQX-WUKNDPDISA-N'), OptimizationResult(type='optimization', record_id='18434879', cmiles='[H:19][c:1]1[c:2]([c:4]([c:9]([c:5]([c:3]1[H:21])[H:23])/[N:15]=[N:16]/[c:10]2[c:6]([c:8]([c:7]([c:12]([c:11]2[O:17][H:31])[Br:18])[H:25])[C:14]([H:29])([H:30])[C:13]([H:26])([H:27])[H:28])[H:24])[H:22])[H:20]', inchi_key='AOWZWLUMBROUQX-WUKNDPDISA-N'), OptimizationResult(type='optimization', record_id='18434880', cmiles='[H:19][c:1]1[c:2]([c:4]([c:9]([c:5]([c:3]1[H:21])[H:23])/[N:15]=[N:16]/[c:10]2[c:6]([c:8]([c:7]([c:12]([c:11]2[O:17][H:31])[Br:18])[H:25])[C:14]([H:29])([H:30])[C:13]([H:26])([H:27])[H:28])[H:24])[H:22])[H:20]', inchi_key='AOWZWLUMBROUQX-WUKNDPDISA-N'), OptimizationResult(type='optimization', record_id='18434881', cmiles='[H:14][c:1]1[c:3]([c:2]([n:10][c:4]([n:9]1)[C:8]2([C:6]([C:7]2([H:18])[H:19])([H:16])[H:17])[C:5](=[O:11])[O:12][H:20])[H:15])[Br:13]', inchi_key='MYNJIMCHASPXKV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434919', cmiles='[H:14][c:1]1[c:3]([c:2]([n:10][c:4]([n:9]1)[C:8]2([C:6]([C:7]2([H:18])[H:19])([H:16])[H:17])[C:5](=[O:11])[O:12][H:20])[H:15])[Br:13]', inchi_key='MYNJIMCHASPXKV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434920', cmiles='[H:14][c:1]1[c:3]([c:2]([n:10][c:4]([n:9]1)[C:8]2([C:6]([C:7]2([H:18])[H:19])([H:16])[H:17])[C:5](=[O:11])[O:12][H:20])[H:15])[Br:13]', inchi_key='MYNJIMCHASPXKV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434921', cmiles='[H:17][c:1]1[c:2]([c:7]([c:4]([c:8]2[c:5]1[c:3]([c:6]([c:9](=[O:16])[n:15]2[H:30])/[C:10](=[N:14]/[C:13]([H:28])([H:29])[C:12]([H:25])([H:26])[H:27])/[H:21])[H:19])[H:20])[C:11]([H:22])([H:23])[H:24])[H:18]', inchi_key='NSRNUXZUYJOISW-RIYZIHGNSA-N'), OptimizationResult(type='optimization', record_id='18434922', cmiles='[H:17][c:1]1[c:2]([n:13][c:4]([n:14][c:3]1[N@@:15]2[C:6]([C@:8]([C:7]([C:5]2([H:19])[H:20])([C:10]([H:26])([H:27])[H:28])[C:11]([H:29])([H:30])[H:31])([C:12]([H:32])([H:33])[H:34])[O:16][H:35])([H:21])[H:22])[C:9]([H:23])([H:24])[H:25])[H:18]', inchi_key='ALWIWCRGONUXCU-LBPRGKRZSA-N'), OptimizationResult(type='optimization', record_id='18434923', cmiles='[H:17][c:1]1[c:2]([n:13][c:4]([n:14][c:3]1[N@@:15]2[C:6]([C@:8]([C:7]([C:5]2([H:19])[H:20])([C:10]([H:26])([H:27])[H:28])[C:11]([H:29])([H:30])[H:31])([C:12]([H:32])([H:33])[H:34])[O:16][H:35])([H:21])[H:22])[C:9]([H:23])([H:24])[H:25])[H:18]', inchi_key='ALWIWCRGONUXCU-LBPRGKRZSA-N'), OptimizationResult(type='optimization', record_id='18434924', cmiles='[H:17][c:1]1[c:2]([n:13][c:4]([n:14][c:3]1[N@@:15]2[C:6]([C@:8]([C:7]([C:5]2([H:19])[H:20])([C:10]([H:26])([H:27])[H:28])[C:11]([H:29])([H:30])[H:31])([C:12]([H:32])([H:33])[H:34])[O:16][H:35])([H:21])[H:22])[C:9]([H:23])([H:24])[H:25])[H:18]', inchi_key='ALWIWCRGONUXCU-LBPRGKRZSA-N'), OptimizationResult(type='optimization', record_id='18434925', cmiles='[H:17][c:1]1[c:2]([n:13][c:4]([n:14][c:3]1[N@@:15]2[C:6]([C@:8]([C:7]([C:5]2([H:19])[H:20])([C:10]([H:26])([H:27])[H:28])[C:11]([H:29])([H:30])[H:31])([C:12]([H:32])([H:33])[H:34])[O:16][H:35])([H:21])[H:22])[C:9]([H:23])([H:24])[H:25])[H:18]', inchi_key='ALWIWCRGONUXCU-LBPRGKRZSA-N'), OptimizationResult(type='optimization', record_id='18434937', cmiles='[H:14][c:1]1[c:3]([c:2]([c:5]([c:6]([c:4]1[F:11])[F:13])[F:12])[H:15])[C:7](=[O:10])[C:9]([H:19])([H:20])[C:8]([H:16])([H:17])[H:18]', inchi_key='VKEOHMCVBFCMSU-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434938', cmiles='[H:14][c:1]1[c:3]([c:2]([c:5]([c:6]([c:4]1[F:11])[F:13])[F:12])[H:15])[C:7](=[O:10])[C:9]([H:19])([H:20])[C:8]([H:16])([H:17])[H:18]', inchi_key='VKEOHMCVBFCMSU-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434939', cmiles='[H:16][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[F:14])[H:18])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:17]', inchi_key='OYPDBTCXZKYWIL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434940', cmiles='[H:16][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[F:14])[H:18])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:17]', inchi_key='OYPDBTCXZKYWIL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434941', cmiles='[H:16][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[F:14])[H:18])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:17]', inchi_key='OYPDBTCXZKYWIL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434942', cmiles='[H:16][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[F:14])[H:18])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:17]', inchi_key='OYPDBTCXZKYWIL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434943', cmiles='[H:16][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[F:14])[H:18])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:17]', inchi_key='OYPDBTCXZKYWIL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434944', cmiles='[H:16][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[F:14])[H:18])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:17]', inchi_key='OYPDBTCXZKYWIL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434945', cmiles='[H:16][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[F:14])[H:18])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:17]', inchi_key='OYPDBTCXZKYWIL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434946', cmiles='[H:16][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[F:14])[H:18])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:17]', inchi_key='OYPDBTCXZKYWIL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434947', cmiles='[H:11][c:1]1[c:2]([c:4]([n:7]([c:3]1[H:13])[H:16])[C@:5]([H:14])([C:6]([H:15])([F:9])[F:10])[N:8]([H:17])[H:18])[H:12]', inchi_key='JKTNXTNHVXZOPY-RXMQYKEDSA-N'), OptimizationResult(type='optimization', record_id='18434948', cmiles='[H:11][c:1]1[c:2]([c:4]([n:7]([c:3]1[H:13])[H:16])[C@:5]([H:14])([C:6]([H:15])([F:9])[F:10])[N:8]([H:17])[H:18])[H:12]', inchi_key='JKTNXTNHVXZOPY-RXMQYKEDSA-N'), OptimizationResult(type='optimization', record_id='18434949', cmiles='[H:17][C:5]1([C:7]([N:13]([C:8]([C:6]([C:9]1([H:25])[C:4](=[O:15])[N:14]([H:33])[c:3]2[n:12][c:1]([c:2]([s:16]2)[C:11]([H:29])([H:30])[H:31])[C:10]([H:26])([H:27])[H:28])([H:19])[H:20])([H:23])[H:24])[H:32])([H:21])[H:22])[H:18]', inchi_key='OWOQDJPLSXXRDV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434950', cmiles='[H:17][C:5]1([C:7]([N:13]([C:8]([C:6]([C:9]1([H:25])[C:4](=[O:15])[N:14]([H:33])[c:3]2[n:12][c:1]([c:2]([s:16]2)[C:11]([H:29])([H:30])[H:31])[C:10]([H:26])([H:27])[H:28])([H:19])[H:20])([H:23])[H:24])[H:32])([H:21])[H:22])[H:18]', inchi_key='OWOQDJPLSXXRDV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434951', cmiles='[H:17][C:5]1([C:7]([N:13]([C:8]([C:6]([C:9]1([H:25])[C:4](=[O:15])[N:14]([H:33])[c:3]2[n:12][c:1]([c:2]([s:16]2)[C:11]([H:29])([H:30])[H:31])[C:10]([H:26])([H:27])[H:28])([H:19])[H:20])([H:23])[H:24])[H:32])([H:21])[H:22])[H:18]', inchi_key='OWOQDJPLSXXRDV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434952', cmiles='[H:17][C:5]1([C:7]([N:13]([C:8]([C:6]([C:9]1([H:25])[C:4](=[O:15])[N:14]([H:33])[c:3]2[n:12][c:1]([c:2]([s:16]2)[C:11]([H:29])([H:30])[H:31])[C:10]([H:26])([H:27])[H:28])([H:19])[H:20])([H:23])[H:24])[H:32])([H:21])[H:22])[H:18]', inchi_key='OWOQDJPLSXXRDV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434953', cmiles='[H:17][C:5]1([C:7]([N:13]([C:8]([C:6]([C:9]1([H:25])[C:4](=[O:15])[N:14]([H:33])[c:3]2[n:12][c:1]([c:2]([s:16]2)[C:11]([H:29])([H:30])[H:31])[C:10]([H:26])([H:27])[H:28])([H:19])[H:20])([H:23])[H:24])[H:32])([H:21])[H:22])[H:18]', inchi_key='OWOQDJPLSXXRDV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434954', cmiles='[H:17][C:5]1([C:7]([N:13]([C:8]([C:6]([C:9]1([H:25])[C:4](=[O:15])[N:14]([H:33])[c:3]2[n:12][c:1]([c:2]([s:16]2)[C:11]([H:29])([H:30])[H:31])[C:10]([H:26])([H:27])[H:28])([H:19])[H:20])([H:23])[H:24])[H:32])([H:21])[H:22])[H:18]', inchi_key='OWOQDJPLSXXRDV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434955', cmiles='[H:16][c:1]1[c:3]([c:6]([c:2]([c:5]([c:4]1[O:13][C:10]([H:23])([H:24])[H:25])[O:14][C:11]([H:26])([H:27])[H:28])[H:17])[F:15])[C@:9]2([C:7]([C:8]([N:12]2[H:29])([H:20])[H:21])([H:18])[H:19])[H:22]', inchi_key='XEUSJDWJUAPHMP-SECBINFHSA-N'), OptimizationResult(type='optimization', record_id='18434956', cmiles='[H:16][c:1]1[c:3]([c:6]([c:2]([c:5]([c:4]1[O:13][C:10]([H:23])([H:24])[H:25])[O:14][C:11]([H:26])([H:27])[H:28])[H:17])[F:15])[C@:9]2([C:7]([C:8]([N:12]2[H:29])([H:20])[H:21])([H:18])[H:19])[H:22]', inchi_key='XEUSJDWJUAPHMP-SECBINFHSA-N'), OptimizationResult(type='optimization', record_id='18434957', cmiles='[H:13][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:15])[N:9]([H:19])[H:20])[Cl:12])[C:7](=[O:10])[O:11][C:8]([H:16])([H:17])[H:18])[H:14]', inchi_key='NKBQKMXNIWIFAE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434958', cmiles='[H:13][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:15])[N:9]([H:19])[H:20])[Cl:12])[C:7](=[O:10])[O:11][C:8]([H:16])([H:17])[H:18])[H:14]', inchi_key='NKBQKMXNIWIFAE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18434959', cmiles='[H:14][c:1]1[c:2]([c:4]([o:12][c:3]1[C@:8]2([C:7]([O:13][C:6]([C:5]([N:11]2[H:28])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])[H:22])[C:10]([H:26])([H:27])[C:9]([H:23])([H:24])[H:25])[H:15]', inchi_key='NUZROGSTBLQPSY-SECBINFHSA-N'), OptimizationResult(type='optimization', record_id='18434960', cmiles='[H:14][c:1]1[c:2]([c:4]([o:12][c:3]1[C@:8]2([C:7]([O:13][C:6]([C:5]([N:11]2[H:28])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])[H:22])[C:10]([H:26])([H:27])[C:9]([H:23])([H:24])[H:25])[H:15]', inchi_key='NUZROGSTBLQPSY-SECBINFHSA-N'), OptimizationResult(type='optimization', record_id='18434961', cmiles='[H:14][c:1]1[c:2]([c:4]([o:12][c:3]1[C@:8]2([C:7]([O:13][C:6]([C:5]([N:11]2[H:28])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])[H:22])[C:10]([H:26])([H:27])[C:9]([H:23])([H:24])[H:25])[H:15]', inchi_key='NUZROGSTBLQPSY-SECBINFHSA-N'), OptimizationResult(type='optimization', record_id='18434962', cmiles='[H:14][c:1]1[c:2]([c:4]([o:12][c:3]1[C@:8]2([C:7]([O:13][C:6]([C:5]([N:11]2[H:28])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])[H:22])[C:10]([H:26])([H:27])[C:9]([H:23])([H:24])[H:25])[H:15]', inchi_key='NUZROGSTBLQPSY-SECBINFHSA-N'), OptimizationResult(type='optimization', record_id='18434963', cmiles='[H:23][c:1]1[c:2]([c:6]([c:4]([c:7]([c:3]1[H:25])[Cl:21])[H:26])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[H:24]', inchi_key='HWTWZWGTRGDTNJ-VCHYOVAHSA-N'), OptimizationResult(type='optimization', record_id='18434964', cmiles='[H:23][c:1]1[c:2]([c:6]([c:4]([c:7]([c:3]1[H:25])[Cl:21])[H:26])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[H:24]', inchi_key='HWTWZWGTRGDTNJ-VCHYOVAHSA-N'), OptimizationResult(type='optimization', record_id='18434965', cmiles='[H:23][c:1]1[c:2]([c:6]([c:4]([c:7]([c:3]1[H:25])[Cl:21])[H:26])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[H:24]', inchi_key='HWTWZWGTRGDTNJ-VCHYOVAHSA-N'), OptimizationResult(type='optimization', record_id='18434966', cmiles='[H:23][c:1]1[c:2]([c:6]([c:4]([c:7]([c:3]1[H:25])[Cl:21])[H:26])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[H:24]', inchi_key='HWTWZWGTRGDTNJ-VCHYOVAHSA-N'), OptimizationResult(type='optimization', record_id='18434967', cmiles='[H:23][c:1]1[c:2]([c:6]([c:4]([c:7]([c:3]1[H:25])[Cl:21])[H:26])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[H:24]', inchi_key='HWTWZWGTRGDTNJ-VCHYOVAHSA-N'), OptimizationResult(type='optimization', record_id='18434968', cmiles='[H:23][c:1]1[c:2]([c:6]([c:4]([c:7]([c:3]1[H:25])[Cl:21])[H:26])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[H:24]', inchi_key='HWTWZWGTRGDTNJ-VCHYOVAHSA-N'), OptimizationResult(type='optimization', record_id='18434969', cmiles='[H:23][c:1]1[c:2]([c:6]([c:4]([c:7]([c:3]1[H:25])[Cl:21])[H:26])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[H:24]', inchi_key='HWTWZWGTRGDTNJ-VCHYOVAHSA-N'), OptimizationResult(type='optimization', record_id='18434970', cmiles='[H:23][c:1]1[c:2]([c:6]([c:4]([c:7]([c:3]1[H:25])[Cl:21])[H:26])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[H:24]', inchi_key='HWTWZWGTRGDTNJ-VCHYOVAHSA-N'), OptimizationResult(type='optimization', record_id='18434971', cmiles='[H:23][c:1]1[c:2]([c:6]([c:4]([c:7]([c:3]1[H:25])[Cl:21])[H:26])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[H:24]', inchi_key='HWTWZWGTRGDTNJ-VCHYOVAHSA-N'), OptimizationResult(type='optimization', record_id='18435006', cmiles='[H:23][c:1]1[c:2]([c:6]([c:4]([c:7]([c:3]1[H:25])[Cl:21])[H:26])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[H:24]', inchi_key='HWTWZWGTRGDTNJ-VCHYOVAHSA-N'), OptimizationResult(type='optimization', record_id='18435007', cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:18])[O:11][C:8]([O:12]2)([F:14])[F:15])[C:7](=[O:10])[O:13][C:9]([H:19])([H:20])[H:21])[H:17]', inchi_key='YOFVVETULGVRHY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435008', cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:18])[O:11][C:8]([O:12]2)([F:14])[F:15])[C:7](=[O:10])[O:13][C:9]([H:19])([H:20])[H:21])[H:17]', inchi_key='YOFVVETULGVRHY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435009', cmiles='[H:16][c:1]1[c:2]([c:4]([c:9]([c:8]([c:3]1[H:18])[O:14][C:10]([H:22])([H:23])[n:12]2[c:6]([c:7]([c:5]([n:11]2)[H:20])[N:13]([H:24])[H:25])[H:21])[Cl:15])[H:19])[H:17]', inchi_key='BVGLCOCXWJCHGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435010', cmiles='[H:16][c:1]1[c:2]([c:4]([c:9]([c:8]([c:3]1[H:18])[O:14][C:10]([H:22])([H:23])[n:12]2[c:6]([c:7]([c:5]([n:11]2)[H:20])[N:13]([H:24])[H:25])[H:21])[Cl:15])[H:19])[H:17]', inchi_key='BVGLCOCXWJCHGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435011', cmiles='[H:16][c:1]1[c:2]([c:4]([c:9]([c:8]([c:3]1[H:18])[O:14][C:10]([H:22])([H:23])[n:12]2[c:6]([c:7]([c:5]([n:11]2)[H:20])[N:13]([H:24])[H:25])[H:21])[Cl:15])[H:19])[H:17]', inchi_key='BVGLCOCXWJCHGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435012', cmiles='[H:16][c:1]1[c:2]([c:4]([c:9]([c:8]([c:3]1[H:18])[O:14][C:10]([H:22])([H:23])[n:12]2[c:6]([c:7]([c:5]([n:11]2)[H:20])[N:13]([H:24])[H:25])[H:21])[Cl:15])[H:19])[H:17]', inchi_key='BVGLCOCXWJCHGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435013', cmiles='[H:16][c:1]1[c:2]([c:4]([c:9]([c:8]([c:3]1[H:18])[O:14][C:10]([H:22])([H:23])[n:12]2[c:6]([c:7]([c:5]([n:11]2)[H:20])[N:13]([H:24])[H:25])[H:21])[Cl:15])[H:19])[H:17]', inchi_key='BVGLCOCXWJCHGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435014', cmiles='[H:16][c:1]1[c:2]([c:4]([c:9]([c:8]([c:3]1[H:18])[O:14][C:10]([H:22])([H:23])[n:12]2[c:6]([c:7]([c:5]([n:11]2)[H:20])[N:13]([H:24])[H:25])[H:21])[Cl:15])[H:19])[H:17]', inchi_key='BVGLCOCXWJCHGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435015', cmiles='[H:16][c:1]1[c:2]([c:4]([c:9]([c:8]([c:3]1[H:18])[O:14][C:10]([H:22])([H:23])[n:12]2[c:6]([c:7]([c:5]([n:11]2)[H:20])[N:13]([H:24])[H:25])[H:21])[Cl:15])[H:19])[H:17]', inchi_key='BVGLCOCXWJCHGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435016', cmiles='[H:16][c:1]1[c:2]([c:4]([c:9]([c:8]([c:3]1[H:18])[O:14][C:10]([H:22])([H:23])[n:12]2[c:6]([c:7]([c:5]([n:11]2)[H:20])[N:13]([H:24])[H:25])[H:21])[Cl:15])[H:19])[H:17]', inchi_key='BVGLCOCXWJCHGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435017', cmiles='[H:16][c:1]1[c:2]([c:4]([c:9]([c:8]([c:3]1[H:18])[O:14][C:10]([H:22])([H:23])[n:12]2[c:6]([c:7]([c:5]([n:11]2)[H:20])[N:13]([H:24])[H:25])[H:21])[Cl:15])[H:19])[H:17]', inchi_key='BVGLCOCXWJCHGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435018', cmiles='[H:16][c:1]1[c:2]([c:4]([c:9]([c:8]([c:3]1[H:18])[O:14][C:10]([H:22])([H:23])[n:12]2[c:6]([c:7]([c:5]([n:11]2)[H:20])[N:13]([H:24])[H:25])[H:21])[Cl:15])[H:19])[H:17]', inchi_key='BVGLCOCXWJCHGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435019', cmiles='[H:16][c:1]1[c:2]([c:4]([c:9]([c:8]([c:3]1[H:18])[O:14][C:10]([H:22])([H:23])[n:12]2[c:6]([c:7]([c:5]([n:11]2)[H:20])[N:13]([H:24])[H:25])[H:21])[Cl:15])[H:19])[H:17]', inchi_key='BVGLCOCXWJCHGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435020', cmiles='[H:16][c:1]1[c:2]([c:4]([c:9]([c:8]([c:3]1[H:18])[O:14][C:10]([H:22])([H:23])[n:12]2[c:6]([c:7]([c:5]([n:11]2)[H:20])[N:13]([H:24])[H:25])[H:21])[Cl:15])[H:19])[H:17]', inchi_key='BVGLCOCXWJCHGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435021', cmiles='[H:16][c:1]1[c:2]([c:4]([c:9]([c:8]([c:3]1[H:18])[O:14][C:10]([H:22])([H:23])[n:12]2[c:6]([c:7]([c:5]([n:11]2)[H:20])[N:13]([H:24])[H:25])[H:21])[Cl:15])[H:19])[H:17]', inchi_key='BVGLCOCXWJCHGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435022', cmiles='[H:16][c:1]1[c:2]([c:4]([c:9]([c:8]([c:3]1[H:18])[O:14][C:10]([H:22])([H:23])[n:12]2[c:6]([c:7]([c:5]([n:11]2)[H:20])[N:13]([H:24])[H:25])[H:21])[Cl:15])[H:19])[H:17]', inchi_key='BVGLCOCXWJCHGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435023', cmiles='[H:16][c:1]1[c:2]([c:4]([c:9]([c:8]([c:3]1[H:18])[O:14][C:10]([H:22])([H:23])[n:12]2[c:6]([c:7]([c:5]([n:11]2)[H:20])[N:13]([H:24])[H:25])[H:21])[Cl:15])[H:19])[H:17]', inchi_key='BVGLCOCXWJCHGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435024', cmiles='[H:16][c:1]1[c:2]([c:4]([c:9]([c:8]([c:3]1[H:18])[O:14][C:10]([H:22])([H:23])[n:12]2[c:6]([c:7]([c:5]([n:11]2)[H:20])[N:13]([H:24])[H:25])[H:21])[Cl:15])[H:19])[H:17]', inchi_key='BVGLCOCXWJCHGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435025', cmiles='[H:16][c:1]1[c:2]([c:4]([c:9]([c:8]([c:3]1[H:18])[O:14][C:10]([H:22])([H:23])[n:12]2[c:6]([c:7]([c:5]([n:11]2)[H:20])[N:13]([H:24])[H:25])[H:21])[Cl:15])[H:19])[H:17]', inchi_key='BVGLCOCXWJCHGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435026', cmiles='[H:16][c:1]1[c:2]([c:6]2[c:4]([c:3]([c:5]1[O:10][C:8]([F:11])([F:12])[F:13])[H:18])[n:9][c:7]([s:14]2)[S:15][H:19])[H:17]', inchi_key='FDHNATDQODTQBI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435027', cmiles='[H:16][c:1]1[c:2]([c:6]2[c:4]([c:3]([c:5]1[O:10][C:8]([F:11])([F:12])[F:13])[H:18])[n:9][c:7]([s:14]2)[S:15][H:19])[H:17]', inchi_key='FDHNATDQODTQBI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435028', cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[F:14])[F:15])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[H:17]', inchi_key='HGHVKEVZFZSIJN-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435029', cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[F:14])[F:15])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[H:17]', inchi_key='HGHVKEVZFZSIJN-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435030', cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[F:14])[F:15])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[H:17]', inchi_key='HGHVKEVZFZSIJN-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435031', cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[F:14])[F:15])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[H:17]', inchi_key='HGHVKEVZFZSIJN-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435032', cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[F:14])[F:15])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[H:17]', inchi_key='HGHVKEVZFZSIJN-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435033', cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[F:14])[F:15])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[H:17]', inchi_key='HGHVKEVZFZSIJN-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435034', cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[F:14])[F:15])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[H:17]', inchi_key='HGHVKEVZFZSIJN-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435035', cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[F:14])[F:15])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[H:17]', inchi_key='HGHVKEVZFZSIJN-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435036', cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[F:14])[F:15])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[H:17]', inchi_key='HGHVKEVZFZSIJN-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435037', cmiles='[H:15][c:1]1[c:2]([c:4]([o:13][c:3]1[C@@:7]2([C:6]([O:14][C:5](=[O:11])[N:8]2[H:20])([H:17])[H:18])[H:19])[N+:9](=[O:12])[O-:10])[H:16]', inchi_key='NYKXEZPTLXAYIH-BYPYZUCNSA-N'), OptimizationResult(type='optimization', record_id='18435038', cmiles='[H:15][c:1]1[c:2]([c:4]([o:13][c:3]1[C@@:7]2([C:6]([O:14][C:5](=[O:11])[N:8]2[H:20])([H:17])[H:18])[H:19])[N+:9](=[O:12])[O-:10])[H:16]', inchi_key='NYKXEZPTLXAYIH-BYPYZUCNSA-N'), OptimizationResult(type='optimization', record_id='18435039', cmiles='[H:22][c:1]1[c:6]([c:12]([c:7]([c:10]2[c:8]1[n:16][c:13]([n:19]2[C:14]([H:29])([H:30])[H:31])/[N:18]=[N:17]\\\\[c:9]3[c:2]([c:4]([c:11]([c:5]([c:3]3[H:24])[H:26])[O:20][C:15]([H:32])([H:33])[H:34])[H:25])[H:23])[H:28])[Br:21])[H:27]', inchi_key='FZNBIBWHUXFOMF-HNENSFHCSA-N'), OptimizationResult(type='optimization', record_id='18435040', cmiles='[H:22][c:1]1[c:6]([c:12]([c:7]([c:10]2[c:8]1[n:16][c:13]([n:19]2[C:14]([H:29])([H:30])[H:31])/[N:18]=[N:17]\\\\[c:9]3[c:2]([c:4]([c:11]([c:5]([c:3]3[H:24])[H:26])[O:20][C:15]([H:32])([H:33])[H:34])[H:25])[H:23])[H:28])[Br:21])[H:27]', inchi_key='FZNBIBWHUXFOMF-HNENSFHCSA-N'), OptimizationResult(type='optimization', record_id='18435041', cmiles='[H:15][c:1]1[c:2]([c:8]([c:3]([c:6]2[c:5]1[c:7]([c:4]([n:11]([c:9]2=[O:12])[H:22])[H:18])[O:13][C:10]([H:19])([H:20])[H:21])[H:17])[Cl:14])[H:16]', inchi_key='JLRCBNLADGATRC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435042', cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435043', cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435044', cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435045', cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435060', cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435061', cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435062', cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435063', cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435064', cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435065', cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435066', cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435067', cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435068', cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435069', cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435070', cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435071', cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435072', cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435073', cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435074', cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435075', cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435076', cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435077', cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435078', cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435079', cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435080', cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435081', cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435082', cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435083', cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435092', cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435093', cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435094', cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435095', cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435096', cmiles='[H:14][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[C:7](=[O:11])[C:10]2([C:8]([C:9]2([H:19])[H:20])([H:17])[H:18])[H:21])[F:12])[H:16])[Br:13])[H:15]', inchi_key='NULDLBYCYVZYLM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435097', cmiles='[H:14][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[C:7](=[O:11])[C:10]2([C:8]([C:9]2([H:19])[H:20])([H:17])[H:18])[H:21])[F:12])[H:16])[Br:13])[H:15]', inchi_key='NULDLBYCYVZYLM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435098', cmiles='[H:14][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[C:7](=[O:11])[C:10]2([C:8]([C:9]2([H:19])[H:20])([H:17])[H:18])[H:21])[F:12])[H:16])[Br:13])[H:15]', inchi_key='NULDLBYCYVZYLM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435099', cmiles='[H:14][c:1]1[c:2]([c:6]([c:5]([c:3]([c:4]1[N:10]([H:22])[C:7](=[O:11])[C:9]([H:19])([H:20])[H:21])[C:8]([H:16])([H:17])[H:18])[Cl:12])[Br:13])[H:15]', inchi_key='KKYLGFXKQCOIOC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435100', cmiles='[H:12][c:1]1[c:3]([c:2]([n:9][c:4]([n:8]1)[C:5](=[O:10])[C:7]([H:17])([H:18])[C:6]([H:14])([H:15])[H:16])[H:13])[Br:11]', inchi_key='KADOUKMPZXRWKI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435101', cmiles='[H:12][c:1]1[c:3]([c:2]([n:9][c:4]([n:8]1)[C:5](=[O:10])[C:7]([H:17])([H:18])[C:6]([H:14])([H:15])[H:16])[H:13])[Br:11]', inchi_key='KADOUKMPZXRWKI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435102', cmiles='[H:12][c:1]1[c:2]([c:3]([n:9]([n:8]1)[C:7]([H:19])([H:20])[C:4](=[O:10])[C:6]([H:16])([H:17])[H:18])[C:5]([H:13])([H:14])[H:15])[I:11]', inchi_key='JSGPKDSTYVRKAL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435103', cmiles='[H:12][c:1]1[c:2]([c:3]([n:9]([n:8]1)[C:7]([H:19])([H:20])[C:4](=[O:10])[C:6]([H:16])([H:17])[H:18])[C:5]([H:13])([H:14])[H:15])[I:11]', inchi_key='JSGPKDSTYVRKAL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435104', cmiles='[H:12][c:1]1[c:2]([c:3]([n:9]([n:8]1)[C:7]([H:19])([H:20])[C:4](=[O:10])[C:6]([H:16])([H:17])[H:18])[C:5]([H:13])([H:14])[H:15])[I:11]', inchi_key='JSGPKDSTYVRKAL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435105', cmiles='[H:12][c:1]1[c:2]([c:3]([n:9]([n:8]1)[C:7]([H:19])([H:20])[C:4](=[O:10])[C:6]([H:16])([H:17])[H:18])[C:5]([H:13])([H:14])[H:15])[I:11]', inchi_key='JSGPKDSTYVRKAL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435106', cmiles='[H:13][c:1]1[c:2]([c:6]([c:3]([c:5]2=[N:9][C:7](=[O:12])[C:8]([N:10]=[c:4]12)([H:16])[H:17])[H:15])[N:11]([H:18])[H:19])[H:14]', inchi_key='CTGAJAPITKZSAW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435107', cmiles='[H:14][c:1]1[c:2]([c:6]([c:5]([c:3]([c:4]1[C:7](=[O:12])[C:9]([H:20])([H:21])[H:22])[H:16])[C:8]([H:17])([H:18])[H:19])[O:13][C:11]([H:26])([H:27])[C:10]([H:23])([H:24])[H:25])[H:15]', inchi_key='BHTAQCNFJDHCGG-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435108', cmiles='[H:14][c:1]1[c:2]([c:6]([c:5]([c:3]([c:4]1[C:7](=[O:12])[C:9]([H:20])([H:21])[H:22])[H:16])[C:8]([H:17])([H:18])[H:19])[O:13][C:11]([H:26])([H:27])[C:10]([H:23])([H:24])[H:25])[H:15]', inchi_key='BHTAQCNFJDHCGG-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435109', cmiles='[H:14][c:1]1[c:2]([c:6]([c:5]([c:3]([c:4]1[C:7](=[O:12])[C:9]([H:20])([H:21])[H:22])[H:16])[C:8]([H:17])([H:18])[H:19])[O:13][C:11]([H:26])([H:27])[C:10]([H:23])([H:24])[H:25])[H:15]', inchi_key='BHTAQCNFJDHCGG-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435136', cmiles='[H:14][c:1]1[c:2]([c:6]([c:5]([c:3]([c:4]1[C:7](=[O:12])[C:9]([H:20])([H:21])[H:22])[H:16])[C:8]([H:17])([H:18])[H:19])[O:13][C:11]([H:26])([H:27])[C:10]([H:23])([H:24])[H:25])[H:15]', inchi_key='BHTAQCNFJDHCGG-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435137', cmiles='[H:24][c:1]1[c:2]([c:4]([c:5]2[c:6]([c:3]1[H:26])[s:23][c:7]([n:20]2)[N:21]([H:45])[C:8](=[O:22])[C:18]34[C:12]([C:15]5([C:9]([C:16]([C:13]3([H:35])[H:36])([C:11]([C:17]([C:10]5([H:29])[H:30])([C:14]4([H:37])[H:38])[H:41])([H:31])[H:32])[H:40])([H:27])[H:28])[H:39])([H:33])[H:34])[C:19]([H:42])([H:43])[H:44])[H:25]', inchi_key='QTLVCHWAAZMDDA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435138', cmiles='[H:24][c:1]1[c:2]([c:4]([c:5]2[c:6]([c:3]1[H:26])[s:23][c:7]([n:20]2)[N:21]([H:45])[C:8](=[O:22])[C:18]34[C:12]([C:15]5([C:9]([C:16]([C:13]3([H:35])[H:36])([C:11]([C:17]([C:10]5([H:29])[H:30])([C:14]4([H:37])[H:38])[H:41])([H:31])[H:32])[H:40])([H:27])[H:28])[H:39])([H:33])[H:34])[C:19]([H:42])([H:43])[H:44])[H:25]', inchi_key='QTLVCHWAAZMDDA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435139', cmiles='[H:15][c:1]1[c:6]([c:5]2[c:3]([c:4]([c:2]([n:11]2[H:20])[H:16])[C:8](=[O:12])[C:9]([H:17])([H:18])[H:19])[c:7]([n:10]1)[Br:14])[Br:13]', inchi_key='LAUSOQGKWCNAOK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435140', cmiles='[H:16][c:1]1[c:3]([c:5]([c:2]([c:6]([c:4]1[N+:10](=[O:13])[O-:11])[F:15])[H:17])[O:14][H:22])[N:9]([H:21])[C:7](=[O:12])[C:8]([H:18])([H:19])[H:20]', inchi_key='QFASYSYRLMXXMN-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435141', cmiles='[H:16][c:1]1[c:3]([c:5]([c:2]([c:6]([c:4]1[N+:10](=[O:13])[O-:11])[F:15])[H:17])[O:14][H:22])[N:9]([H:21])[C:7](=[O:12])[C:8]([H:18])([H:19])[H:20]', inchi_key='QFASYSYRLMXXMN-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435142', cmiles='[H:14][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:16])[N:10]([H:23])[H:24])[O:12][C:8]([H:17])([H:18])[H:19])[C:7](=[O:11])[O:13][C:9]([H:20])([H:21])[H:22])[H:15]', inchi_key='MHHWLOGSLYQTTL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435143', cmiles='[H:14][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:16])[N:10]([H:23])[H:24])[O:12][C:8]([H:17])([H:18])[H:19])[C:7](=[O:11])[O:13][C:9]([H:20])([H:21])[H:22])[H:15]', inchi_key='MHHWLOGSLYQTTL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435144', cmiles='[H:16][c:1]1[c:2]([c:8]([c:6]([c:3]([c:7]1[F:13])[H:18])[C:10](=[O:12])[c:9]2[n:11][c:4]([c:5]([s:15]2)[H:20])[H:19])[F:14])[H:17]', inchi_key='ZKKMBJVFGBRCBZ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435145', cmiles='[H:16][c:1]1[c:2]([c:8]([c:6]([c:3]([c:7]1[F:13])[H:18])[C:10](=[O:12])[c:9]2[n:11][c:4]([c:5]([s:15]2)[H:20])[H:19])[F:14])[H:17]', inchi_key='ZKKMBJVFGBRCBZ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435146', cmiles='[H:16][c:1]1[c:2]([c:8]([c:6]([c:3]([c:7]1[F:13])[H:18])[C:10](=[O:12])[c:9]2[n:11][c:4]([c:5]([s:15]2)[H:20])[H:19])[F:14])[H:17]', inchi_key='ZKKMBJVFGBRCBZ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435147', cmiles='[H:16][c:1]1[c:2]([c:8]([c:6]([c:3]([c:7]1[F:13])[H:18])[C:10](=[O:12])[c:9]2[n:11][c:4]([c:5]([s:15]2)[H:20])[H:19])[F:14])[H:17]', inchi_key='ZKKMBJVFGBRCBZ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435148', cmiles='[H:16][c:1]1[c:2]([c:8]([c:6]([c:3]([c:7]1[F:13])[H:18])[C:10](=[O:12])[c:9]2[n:11][c:4]([c:5]([s:15]2)[H:20])[H:19])[F:14])[H:17]', inchi_key='ZKKMBJVFGBRCBZ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435149', cmiles='[H:16][c:1]1[c:2]([c:8]([c:6]([c:3]([c:7]1[F:13])[H:18])[C:10](=[O:12])[c:9]2[n:11][c:4]([c:5]([s:15]2)[H:20])[H:19])[F:14])[H:17]', inchi_key='ZKKMBJVFGBRCBZ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435150', cmiles='[H:16][c:1]1[c:2]([c:8]([c:6]([c:3]([c:7]1[F:13])[H:18])[C:10](=[O:12])[c:9]2[n:11][c:4]([c:5]([s:15]2)[H:20])[H:19])[F:14])[H:17]', inchi_key='ZKKMBJVFGBRCBZ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435151', cmiles='[H:15][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:17])[O:10][C:8]([O:11]2)([F:13])[F:14])[C:7](=[O:9])[O:12][H:18])[H:16]', inchi_key='ZGAQVJDFFVTWJK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435152', cmiles='[H:15][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:17])[O:10][C:8]([O:11]2)([F:13])[F:14])[C:7](=[O:9])[O:12][H:18])[H:16]', inchi_key='ZGAQVJDFFVTWJK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435153', cmiles='[H:21][c:1]1[n:15][c:4]([c:5]([s:20]1)[C:14]([H:35])([H:36])[c:6]2[n:16][c:2]3[c:3]([n:17]2[H:37])[C:8]([C:10]([C:9]([N:18]([C:7]3=[O:19])[H:38])([H:24])[H:25])([C:12]([H:29])([H:30])[H:31])[C:13]([H:32])([H:33])[H:34])([H:22])[H:23])[C:11]([H:26])([H:27])[H:28]', inchi_key='YOZKQLOCBPQIDD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435154', cmiles='[H:21][c:1]1[n:15][c:4]([c:5]([s:20]1)[C:14]([H:35])([H:36])[c:6]2[n:16][c:2]3[c:3]([n:17]2[H:37])[C:8]([C:10]([C:9]([N:18]([C:7]3=[O:19])[H:38])([H:24])[H:25])([C:12]([H:29])([H:30])[H:31])[C:13]([H:32])([H:33])[H:34])([H:22])[H:23])[C:11]([H:26])([H:27])[H:28]', inchi_key='YOZKQLOCBPQIDD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435155', cmiles='[H:21][c:1]1[n:15][c:4]([c:5]([s:20]1)[C:14]([H:35])([H:36])[c:6]2[n:16][c:2]3[c:3]([n:17]2[H:37])[C:8]([C:10]([C:9]([N:18]([C:7]3=[O:19])[H:38])([H:24])[H:25])([C:12]([H:29])([H:30])[H:31])[C:13]([H:32])([H:33])[H:34])([H:22])[H:23])[C:11]([H:26])([H:27])[H:28]', inchi_key='YOZKQLOCBPQIDD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435156', cmiles='[H:21][c:1]1[n:15][c:4]([c:5]([s:20]1)[C:14]([H:35])([H:36])[c:6]2[n:16][c:2]3[c:3]([n:17]2[H:37])[C:8]([C:10]([C:9]([N:18]([C:7]3=[O:19])[H:38])([H:24])[H:25])([C:12]([H:29])([H:30])[H:31])[C:13]([H:32])([H:33])[H:34])([H:22])[H:23])[C:11]([H:26])([H:27])[H:28]', inchi_key='YOZKQLOCBPQIDD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435157', cmiles='[H:21][c:1]1[n:15][c:4]([c:5]([s:20]1)[C:14]([H:35])([H:36])[c:6]2[n:16][c:2]3[c:3]([n:17]2[H:37])[C:8]([C:10]([C:9]([N:18]([C:7]3=[O:19])[H:38])([H:24])[H:25])([C:12]([H:29])([H:30])[H:31])[C:13]([H:32])([H:33])[H:34])([H:22])[H:23])[C:11]([H:26])([H:27])[H:28]', inchi_key='YOZKQLOCBPQIDD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435158', cmiles='[H:21][c:1]1[n:15][c:4]([c:5]([s:20]1)[C:14]([H:35])([H:36])[c:6]2[n:16][c:2]3[c:3]([n:17]2[H:37])[C:8]([C:10]([C:9]([N:18]([C:7]3=[O:19])[H:38])([H:24])[H:25])([C:12]([H:29])([H:30])[H:31])[C:13]([H:32])([H:33])[H:34])([H:22])[H:23])[C:11]([H:26])([H:27])[H:28]', inchi_key='YOZKQLOCBPQIDD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435173', cmiles='[H:21][c:1]1[n:15][c:4]([c:5]([s:20]1)[C:14]([H:35])([H:36])[c:6]2[n:16][c:2]3[c:3]([n:17]2[H:37])[C:8]([C:10]([C:9]([N:18]([C:7]3=[O:19])[H:38])([H:24])[H:25])([C:12]([H:29])([H:30])[H:31])[C:13]([H:32])([H:33])[H:34])([H:22])[H:23])[C:11]([H:26])([H:27])[H:28]', inchi_key='YOZKQLOCBPQIDD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435174', cmiles='[H:21][c:1]1[n:15][c:4]([c:5]([s:20]1)[C:14]([H:35])([H:36])[c:6]2[n:16][c:2]3[c:3]([n:17]2[H:37])[C:8]([C:10]([C:9]([N:18]([C:7]3=[O:19])[H:38])([H:24])[H:25])([C:12]([H:29])([H:30])[H:31])[C:13]([H:32])([H:33])[H:34])([H:22])[H:23])[C:11]([H:26])([H:27])[H:28]', inchi_key='YOZKQLOCBPQIDD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435175', cmiles='[H:21][c:1]1[n:15][c:4]([c:5]([s:20]1)[C:14]([H:35])([H:36])[c:6]2[n:16][c:2]3[c:3]([n:17]2[H:37])[C:8]([C:10]([C:9]([N:18]([C:7]3=[O:19])[H:38])([H:24])[H:25])([C:12]([H:29])([H:30])[H:31])[C:13]([H:32])([H:33])[H:34])([H:22])[H:23])[C:11]([H:26])([H:27])[H:28]', inchi_key='YOZKQLOCBPQIDD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435176', cmiles='[H:21][c:1]1[n:15][c:4]([c:5]([s:20]1)[C:14]([H:35])([H:36])[c:6]2[n:16][c:2]3[c:3]([n:17]2[H:37])[C:8]([C:10]([C:9]([N:18]([C:7]3=[O:19])[H:38])([H:24])[H:25])([C:12]([H:29])([H:30])[H:31])[C:13]([H:32])([H:33])[H:34])([H:22])[H:23])[C:11]([H:26])([H:27])[H:28]', inchi_key='YOZKQLOCBPQIDD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435177', cmiles='[H:21][c:1]1[n:15][c:4]([c:5]([s:20]1)[C:14]([H:35])([H:36])[c:6]2[n:16][c:2]3[c:3]([n:17]2[H:37])[C:8]([C:10]([C:9]([N:18]([C:7]3=[O:19])[H:38])([H:24])[H:25])([C:12]([H:29])([H:30])[H:31])[C:13]([H:32])([H:33])[H:34])([H:22])[H:23])[C:11]([H:26])([H:27])[H:28]', inchi_key='YOZKQLOCBPQIDD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435178', cmiles='[H:21][c:1]1[n:15][c:4]([c:5]([s:20]1)[C:14]([H:35])([H:36])[c:6]2[n:16][c:2]3[c:3]([n:17]2[H:37])[C:8]([C:10]([C:9]([N:18]([C:7]3=[O:19])[H:38])([H:24])[H:25])([C:12]([H:29])([H:30])[H:31])[C:13]([H:32])([H:33])[H:34])([H:22])[H:23])[C:11]([H:26])([H:27])[H:28]', inchi_key='YOZKQLOCBPQIDD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435179', cmiles='[H:21][c:1]1[n:15][c:4]([c:5]([s:20]1)[C:14]([H:35])([H:36])[c:6]2[n:16][c:2]3[c:3]([n:17]2[H:37])[C:8]([C:10]([C:9]([N:18]([C:7]3=[O:19])[H:38])([H:24])[H:25])([C:12]([H:29])([H:30])[H:31])[C:13]([H:32])([H:33])[H:34])([H:22])[H:23])[C:11]([H:26])([H:27])[H:28]', inchi_key='YOZKQLOCBPQIDD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435180', cmiles='[H:17][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[N+:11](=[O:14])[O-:12])[C@:9]2([C:8]([O:15][C:7](=[O:13])[N:10]2[H:23])([H:20])[H:21])[H:22])[H:19])[Cl:16])[H:18]', inchi_key='KUEVBIUVYAXARJ-SSDOTTSWSA-N'), OptimizationResult(type='optimization', record_id='18435181', cmiles='[H:19][c:1]1[c:2]([c:8]([c:14]2[c:10]([c:3]1[H:21])[c:13]([c:9]([n:18]2[H:31])[H:27])/[N:17]=[N:16]/[c:12]3[c:6]([c:4]([c:11]([c:5]([c:7]3[H:25])[H:23])[C:15]([H:28])([H:29])[H:30])[H:22])[H:24])[H:26])[H:20]', inchi_key='MMENFDXGEOAXRJ-ISLYRVAYSA-N'), OptimizationResult(type='optimization', record_id='18435182', cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435183', cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435184', cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435185', cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435186', cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435187', cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435188', cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435189', cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435190', cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435191', cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435192', cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435193', cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435194', cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435195', cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435214', cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435215', cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435216', cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435217', cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435218', cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435219', cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435220', cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435250', cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435251', cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435252', cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435253', cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435254', cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435255', cmiles='[H:21][c:1]1[c:2]([n:16][c:4]([n:17][c:3]1[N@@:18]2[C:6]([C@@:8]([C:7]([C:5]2([H:22])[H:23])([C:9]([H:26])([H:27])[H:28])[C:10]([H:29])([H:30])[H:31])([C:11]([H:32])([H:33])[H:34])[O:20][H:46])([H:24])[H:25])[N:19]([C:13]([H:38])([H:39])[H:40])[C:14]([H:41])([H:42])[H:43])[C:15]([H:44])([H:45])[C:12]([H:35])([H:36])[H:37]', inchi_key='DVPZSRQYVQLDPD-OAHLLOKOSA-N'), OptimizationResult(type='optimization', record_id='18435256', cmiles='[H:21][c:1]1[c:2]([n:16][c:4]([n:17][c:3]1[N@@:18]2[C:6]([C@@:8]([C:7]([C:5]2([H:22])[H:23])([C:9]([H:26])([H:27])[H:28])[C:10]([H:29])([H:30])[H:31])([C:11]([H:32])([H:33])[H:34])[O:20][H:46])([H:24])[H:25])[N:19]([C:13]([H:38])([H:39])[H:40])[C:14]([H:41])([H:42])[H:43])[C:15]([H:44])([H:45])[C:12]([H:35])([H:36])[H:37]', inchi_key='DVPZSRQYVQLDPD-OAHLLOKOSA-N'), OptimizationResult(type='optimization', record_id='18435293', cmiles='[H:21][c:1]1[c:2]([n:16][c:4]([n:17][c:3]1[N@@:18]2[C:6]([C@@:8]([C:7]([C:5]2([H:22])[H:23])([C:9]([H:26])([H:27])[H:28])[C:10]([H:29])([H:30])[H:31])([C:11]([H:32])([H:33])[H:34])[O:20][H:46])([H:24])[H:25])[N:19]([C:13]([H:38])([H:39])[H:40])[C:14]([H:41])([H:42])[H:43])[C:15]([H:44])([H:45])[C:12]([H:35])([H:36])[H:37]', inchi_key='DVPZSRQYVQLDPD-OAHLLOKOSA-N'), OptimizationResult(type='optimization', record_id='18435294', cmiles='[H:21][c:1]1[c:2]([n:16][c:4]([n:17][c:3]1[N@@:18]2[C:6]([C@@:8]([C:7]([C:5]2([H:22])[H:23])([C:9]([H:26])([H:27])[H:28])[C:10]([H:29])([H:30])[H:31])([C:11]([H:32])([H:33])[H:34])[O:20][H:46])([H:24])[H:25])[N:19]([C:13]([H:38])([H:39])[H:40])[C:14]([H:41])([H:42])[H:43])[C:15]([H:44])([H:45])[C:12]([H:35])([H:36])[H:37]', inchi_key='DVPZSRQYVQLDPD-OAHLLOKOSA-N'), OptimizationResult(type='optimization', record_id='18435295', cmiles='[H:21][c:1]1[c:2]([n:16][c:4]([n:17][c:3]1[N@@:18]2[C:6]([C@@:8]([C:7]([C:5]2([H:22])[H:23])([C:9]([H:26])([H:27])[H:28])[C:10]([H:29])([H:30])[H:31])([C:11]([H:32])([H:33])[H:34])[O:20][H:46])([H:24])[H:25])[N:19]([C:13]([H:38])([H:39])[H:40])[C:14]([H:41])([H:42])[H:43])[C:15]([H:44])([H:45])[C:12]([H:35])([H:36])[H:37]', inchi_key='DVPZSRQYVQLDPD-OAHLLOKOSA-N'), OptimizationResult(type='optimization', record_id='18435296', cmiles='[H:21][c:1]1[c:2]([n:16][c:4]([n:17][c:3]1[N@@:18]2[C:6]([C@@:8]([C:7]([C:5]2([H:22])[H:23])([C:9]([H:26])([H:27])[H:28])[C:10]([H:29])([H:30])[H:31])([C:11]([H:32])([H:33])[H:34])[O:20][H:46])([H:24])[H:25])[N:19]([C:13]([H:38])([H:39])[H:40])[C:14]([H:41])([H:42])[H:43])[C:15]([H:44])([H:45])[C:12]([H:35])([H:36])[H:37]', inchi_key='DVPZSRQYVQLDPD-OAHLLOKOSA-N'), OptimizationResult(type='optimization', record_id='18435297', cmiles='[H:15][c:1]1[c:2]([c:7]2[c:5]([c:3]([c:6]1[O:10][C:8]([F:11])([F:12])[F:13])[H:17])[n:9][c:4]([s:14]2)[H:18])[H:16]', inchi_key='KUZWMMJBAFVTFG-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435316', cmiles='[H:15][c:1]1[c:2]([c:7]2[c:5]([c:3]([c:6]1[O:10][C:8]([F:11])([F:12])[F:13])[H:17])[n:9][c:4]([s:14]2)[H:18])[H:16]', inchi_key='KUZWMMJBAFVTFG-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435317', cmiles='[H:13][c:1]1[c:2]([c:4]([o:11][c:3]1[C@:8]2([C:7]([O:12][C:6]([C:5]([N:10]2[H:25])([H:15])[H:16])([H:17])[H:18])([H:19])[H:20])[H:21])[C:9]([H:22])([H:23])[H:24])[H:14]', inchi_key='KBDCVIFDYRXZEJ-MRVPVSSYSA-N'), OptimizationResult(type='optimization', record_id='18435318', cmiles='[H:13][c:1]1[c:2]([c:4]([o:11][c:3]1[C@:8]2([C:7]([O:12][C:6]([C:5]([N:10]2[H:25])([H:15])[H:16])([H:17])[H:18])([H:19])[H:20])[H:21])[C:9]([H:22])([H:23])[H:24])[H:14]', inchi_key='KBDCVIFDYRXZEJ-MRVPVSSYSA-N'), OptimizationResult(type='optimization', record_id='18435319', cmiles='[H:17][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[C@@:9]2([C:8]([O:15][C:7](=[O:13])[N:10]2[H:23])([H:20])[H:21])[H:22])[N+:11](=[O:14])[O-:12])[H:19])[F:16])[H:18]', inchi_key='DTJYQYROGAHMRF-ZETCQYMHSA-N'), OptimizationResult(type='optimization', record_id='18435320', cmiles='[H:17][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[C@@:9]2([C:8]([O:15][C:7](=[O:13])[N:10]2[H:23])([H:20])[H:21])[H:22])[N+:11](=[O:14])[O-:12])[H:19])[F:16])[H:18]', inchi_key='DTJYQYROGAHMRF-ZETCQYMHSA-N'), OptimizationResult(type='optimization', record_id='18435321', cmiles='[H:17][c:1]1[c:3]([c:5]([c:4]([c:2]([c:6]1[Br:16])[H:18])[F:14])[F:15])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23]', inchi_key='OYTGDLHBJYHVHA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435322', cmiles='[H:17][c:1]1[c:3]([c:5]([c:4]([c:2]([c:6]1[Br:16])[H:18])[F:14])[F:15])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23]', inchi_key='OYTGDLHBJYHVHA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435342', cmiles='[H:17][c:1]1[c:3]([c:5]([c:4]([c:2]([c:6]1[Br:16])[H:18])[F:14])[F:15])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23]', inchi_key='OYTGDLHBJYHVHA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435343', cmiles='[H:17][c:1]1[c:3]([c:5]([c:4]([c:2]([c:6]1[Br:16])[H:18])[F:14])[F:15])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23]', inchi_key='OYTGDLHBJYHVHA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435344', cmiles='[H:17][c:1]1[c:3]([c:5]([c:4]([c:2]([c:6]1[Br:16])[H:18])[F:14])[F:15])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23]', inchi_key='OYTGDLHBJYHVHA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435345', cmiles='[H:17][c:1]1[c:3]([c:5]([c:4]([c:2]([c:6]1[Br:16])[H:18])[F:14])[F:15])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23]', inchi_key='OYTGDLHBJYHVHA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435346', cmiles='[H:17][c:1]1[c:3]([c:5]([c:4]([c:2]([c:6]1[Br:16])[H:18])[F:14])[F:15])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23]', inchi_key='OYTGDLHBJYHVHA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435347', cmiles='[H:17][c:1]1[c:3]([c:5]([c:4]([c:2]([c:6]1[Br:16])[H:18])[F:14])[F:15])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23]', inchi_key='OYTGDLHBJYHVHA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435348', cmiles='[H:12][c:2]1[c:3]([s:10][c:5]([c:4]1[Br:11])[C@@:7]([H:16])([C:6]([H:14])([H:15])[C:1]#[N:8])[N:9]([H:17])[H:18])[H:13]', inchi_key='RUTPAXTUUKFUJX-ZCFIWIBFSA-N'), OptimizationResult(type='optimization', record_id='18435349', cmiles='[H:12][c:2]1[c:3]([s:10][c:5]([c:4]1[Br:11])[C@@:7]([H:16])([C:6]([H:14])([H:15])[C:1]#[N:8])[N:9]([H:17])[H:18])[H:13]', inchi_key='RUTPAXTUUKFUJX-ZCFIWIBFSA-N'), OptimizationResult(type='optimization', record_id='18435350', cmiles='[H:12][c:2]1[c:3]([s:10][c:5]([c:4]1[Br:11])[C@@:7]([H:16])([C:6]([H:14])([H:15])[C:1]#[N:8])[N:9]([H:17])[H:18])[H:13]', inchi_key='RUTPAXTUUKFUJX-ZCFIWIBFSA-N'), OptimizationResult(type='optimization', record_id='18435386', cmiles='[H:12][c:2]1[c:3]([s:10][c:5]([c:4]1[Br:11])[C@@:7]([H:16])([C:6]([H:14])([H:15])[C:1]#[N:8])[N:9]([H:17])[H:18])[H:13]', inchi_key='RUTPAXTUUKFUJX-ZCFIWIBFSA-N'), OptimizationResult(type='optimization', record_id='18435387', cmiles='[H:12][c:2]1[c:3]([s:10][c:5]([c:4]1[Br:11])[C@@:7]([H:16])([C:6]([H:14])([H:15])[C:1]#[N:8])[N:9]([H:17])[H:18])[H:13]', inchi_key='RUTPAXTUUKFUJX-ZCFIWIBFSA-N'), OptimizationResult(type='optimization', record_id='18435388', cmiles='[H:12][c:2]1[c:3]([c:7]([c:5]([c:4]([c:6]1[N:9]=[C:1]=[O:10])[H:14])[C:8]([H:15])([H:16])[H:17])[Cl:11])[H:13]', inchi_key='CXYBLHZWJJNVQE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435389', cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFOSA-N'), OptimizationResult(type='optimization', record_id='18435390', cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFOSA-N'), OptimizationResult(type='optimization', record_id='18435391', cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFOSA-N'), OptimizationResult(type='optimization', record_id='18435392', cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFOSA-N'), OptimizationResult(type='optimization', record_id='18435393', cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFOSA-N'), OptimizationResult(type='optimization', record_id='18435394', cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFOSA-N'), OptimizationResult(type='optimization', record_id='18435395', cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFOSA-N'), OptimizationResult(type='optimization', record_id='18435396', cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFOSA-N'), OptimizationResult(type='optimization', record_id='18435423', cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFOSA-N'), OptimizationResult(type='optimization', record_id='18435424', cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFOSA-N'), OptimizationResult(type='optimization', record_id='18435425', cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFOSA-N'), OptimizationResult(type='optimization', record_id='18435426', cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFOSA-N'), OptimizationResult(type='optimization', record_id='18435427', cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFOSA-N'), OptimizationResult(type='optimization', record_id='18435428', cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFOSA-N'), OptimizationResult(type='optimization', record_id='18435429', cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFOSA-N'), OptimizationResult(type='optimization', record_id='18435430', cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFOSA-N'), OptimizationResult(type='optimization', record_id='18435431', cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFOSA-N'), OptimizationResult(type='optimization', record_id='18435432', cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFOSA-N'), OptimizationResult(type='optimization', record_id='18435433', cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFOSA-N'), OptimizationResult(type='optimization', record_id='18435434', cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFOSA-N'), OptimizationResult(type='optimization', record_id='18435449', cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFOSA-N'), OptimizationResult(type='optimization', record_id='18435450', cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFOSA-N'), OptimizationResult(type='optimization', record_id='18435451', cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFOSA-N'), OptimizationResult(type='optimization', record_id='18435452', cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFOSA-N'), OptimizationResult(type='optimization', record_id='18435453', cmiles='[H:14][c:1]1[c:2]([c:4]([c:7]2[c:6]([c:3]1[H:16])[c:8]([c:5]([c:9](=[O:12])[n:11]2[H:22])[H:18])[O:13][C:10]([H:19])([H:20])[H:21])[H:17])[H:15]', inchi_key='LJYFMHAOCYPGMX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435454', cmiles='[H:14][c:1]1[c:4]([c:3]([c:6]([c:2]([c:5]1[O:12][C:8]([H:19])([H:20])[H:21])[H:15])[F:13])[C:7]([H:16])([H:17])[H:18])[N+:9](=[O:11])[O-:10]', inchi_key='WZHKFBNIRZIJSH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435455', cmiles='[H:10][c:1]1[c:2]([n:8]([c:3]([n:6]1)/[C:4](=[N:7]/[O:9][H:16])/[H:12])[C:5]([H:13])([H:14])[H:15])[H:11]', inchi_key='UOXZSCQNOHAHIM-QPJJXVBHSA-N'), OptimizationResult(type='optimization', record_id='18435456', cmiles='[H:24][c:1]1[c:2]([c:6]([c:7]([c:3]([c:5]1[C:15]([H:36])([H:37])[H:38])[H:26])[n:20]2[c:9]([c:4]([c:8]([n:18]2)[C:17]([H:42])([H:43])[H:44])/[C:10](=[N:19]\\\\[N:21]3[C:11]([C:13]([O:22][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:23])[C:16]([H:39])([H:40])[H:41])[H:25]', inchi_key='PFSPKTRHNWGFHG-ODLFYWEKSA-N'), OptimizationResult(type='optimization', record_id='18435457', cmiles='[H:24][c:1]1[c:2]([c:6]([c:7]([c:3]([c:5]1[C:15]([H:36])([H:37])[H:38])[H:26])[n:20]2[c:9]([c:4]([c:8]([n:18]2)[C:17]([H:42])([H:43])[H:44])/[C:10](=[N:19]\\\\[N:21]3[C:11]([C:13]([O:22][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:23])[C:16]([H:39])([H:40])[H:41])[H:25]', inchi_key='PFSPKTRHNWGFHG-ODLFYWEKSA-N'), OptimizationResult(type='optimization', record_id='18435458', cmiles='[H:24][c:1]1[c:2]([c:6]([c:7]([c:3]([c:5]1[C:15]([H:36])([H:37])[H:38])[H:26])[n:20]2[c:9]([c:4]([c:8]([n:18]2)[C:17]([H:42])([H:43])[H:44])/[C:10](=[N:19]\\\\[N:21]3[C:11]([C:13]([O:22][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:23])[C:16]([H:39])([H:40])[H:41])[H:25]', inchi_key='PFSPKTRHNWGFHG-ODLFYWEKSA-N'), OptimizationResult(type='optimization', record_id='18435459', cmiles='[H:24][c:1]1[c:2]([c:6]([c:7]([c:3]([c:5]1[C:15]([H:36])([H:37])[H:38])[H:26])[n:20]2[c:9]([c:4]([c:8]([n:18]2)[C:17]([H:42])([H:43])[H:44])/[C:10](=[N:19]\\\\[N:21]3[C:11]([C:13]([O:22][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:23])[C:16]([H:39])([H:40])[H:41])[H:25]', inchi_key='PFSPKTRHNWGFHG-ODLFYWEKSA-N'), OptimizationResult(type='optimization', record_id='18435460', cmiles='[H:24][c:1]1[c:2]([c:6]([c:7]([c:3]([c:5]1[C:15]([H:36])([H:37])[H:38])[H:26])[n:20]2[c:9]([c:4]([c:8]([n:18]2)[C:17]([H:42])([H:43])[H:44])/[C:10](=[N:19]\\\\[N:21]3[C:11]([C:13]([O:22][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:23])[C:16]([H:39])([H:40])[H:41])[H:25]', inchi_key='PFSPKTRHNWGFHG-ODLFYWEKSA-N'), OptimizationResult(type='optimization', record_id='18435461', cmiles='[H:24][c:1]1[c:2]([c:6]([c:7]([c:3]([c:5]1[C:15]([H:36])([H:37])[H:38])[H:26])[n:20]2[c:9]([c:4]([c:8]([n:18]2)[C:17]([H:42])([H:43])[H:44])/[C:10](=[N:19]\\\\[N:21]3[C:11]([C:13]([O:22][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:23])[C:16]([H:39])([H:40])[H:41])[H:25]', inchi_key='PFSPKTRHNWGFHG-ODLFYWEKSA-N'), OptimizationResult(type='optimization', record_id='18435471', cmiles='[H:24][c:1]1[c:2]([c:6]([c:7]([c:3]([c:5]1[C:15]([H:36])([H:37])[H:38])[H:26])[n:20]2[c:9]([c:4]([c:8]([n:18]2)[C:17]([H:42])([H:43])[H:44])/[C:10](=[N:19]\\\\[N:21]3[C:11]([C:13]([O:22][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:23])[C:16]([H:39])([H:40])[H:41])[H:25]', inchi_key='PFSPKTRHNWGFHG-ODLFYWEKSA-N'), OptimizationResult(type='optimization', record_id='18435507', cmiles='[H:24][c:1]1[c:2]([c:6]([c:7]([c:3]([c:5]1[C:15]([H:36])([H:37])[H:38])[H:26])[n:20]2[c:9]([c:4]([c:8]([n:18]2)[C:17]([H:42])([H:43])[H:44])/[C:10](=[N:19]\\\\[N:21]3[C:11]([C:13]([O:22][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:23])[C:16]([H:39])([H:40])[H:41])[H:25]', inchi_key='PFSPKTRHNWGFHG-ODLFYWEKSA-N'), OptimizationResult(type='optimization', record_id='18435508', cmiles='[H:16][c:1]1[c:3]([c:6]([c:2]([c:5]([c:4]1[O:13][C:10]([H:23])([H:24])[H:25])[O:14][C:11]([H:26])([H:27])[H:28])[H:17])[Br:15])[C@:9]2([C:7]([C:8]([N:12]2[H:29])([H:20])[H:21])([H:18])[H:19])[H:22]', inchi_key='JDIPIXBHGGUKOR-SECBINFHSA-N'), OptimizationResult(type='optimization', record_id='18435509', cmiles='[H:16][c:1]1[c:3]([c:6]([c:2]([c:5]([c:4]1[O:13][C:10]([H:23])([H:24])[H:25])[O:14][C:11]([H:26])([H:27])[H:28])[H:17])[Br:15])[C@:9]2([C:7]([C:8]([N:12]2[H:29])([H:20])[H:21])([H:18])[H:19])[H:22]', inchi_key='JDIPIXBHGGUKOR-SECBINFHSA-N'), OptimizationResult(type='optimization', record_id='18435510', cmiles='[H:16][c:1]1[c:3]([c:6]([c:2]([c:5]([c:4]1[O:13][C:10]([H:23])([H:24])[H:25])[O:14][C:11]([H:26])([H:27])[H:28])[H:17])[Br:15])[C@:9]2([C:7]([C:8]([N:12]2[H:29])([H:20])[H:21])([H:18])[H:19])[H:22]', inchi_key='JDIPIXBHGGUKOR-SECBINFHSA-N'), OptimizationResult(type='optimization', record_id='18435511', cmiles='[H:18][c:1]1[c:2]([c:7]([c:9]([n:12][c:4]1[H:21])[O:16][H:24])[c:11]2[n:13][c:10]([n:14][o:15]2)[c:8]3[c:3]([c:5]([s:17][c:6]3[H:23])[H:22])[H:20])[H:19]', inchi_key='MLMBZQLCTHUGAO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435512', cmiles='[H:18][c:1]1[c:2]([c:7]([c:9]([n:12][c:4]1[H:21])[O:16][H:24])[c:11]2[n:13][c:10]([n:14][o:15]2)[c:8]3[c:3]([c:5]([s:17][c:6]3[H:23])[H:22])[H:20])[H:19]', inchi_key='MLMBZQLCTHUGAO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435513', cmiles='[H:18][c:1]1[c:2]([c:7]([c:9]([n:12][c:4]1[H:21])[O:16][H:24])[c:11]2[n:13][c:10]([n:14][o:15]2)[c:8]3[c:3]([c:5]([s:17][c:6]3[H:23])[H:22])[H:20])[H:19]', inchi_key='MLMBZQLCTHUGAO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435514', cmiles='[H:18][c:1]1[c:2]([c:7]([c:9]([n:12][c:4]1[H:21])[O:16][H:24])[c:11]2[n:13][c:10]([n:14][o:15]2)[c:8]3[c:3]([c:5]([s:17][c:6]3[H:23])[H:22])[H:20])[H:19]', inchi_key='MLMBZQLCTHUGAO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435515', cmiles='[H:18][c:1]1[c:2]([c:7]([c:9]([n:12][c:4]1[H:21])[O:16][H:24])[c:11]2[n:13][c:10]([n:14][o:15]2)[c:8]3[c:3]([c:5]([s:17][c:6]3[H:23])[H:22])[H:20])[H:19]', inchi_key='MLMBZQLCTHUGAO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435516', cmiles='[H:18][c:1]1[c:2]([c:7]([c:9]([n:12][c:4]1[H:21])[O:16][H:24])[c:11]2[n:13][c:10]([n:14][o:15]2)[c:8]3[c:3]([c:5]([s:17][c:6]3[H:23])[H:22])[H:20])[H:19]', inchi_key='MLMBZQLCTHUGAO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435517', cmiles='[H:18][c:1]1[c:2]([c:7]([c:9]([n:12][c:4]1[H:21])[O:16][H:24])[c:11]2[n:13][c:10]([n:14][o:15]2)[c:8]3[c:3]([c:5]([s:17][c:6]3[H:23])[H:22])[H:20])[H:19]', inchi_key='MLMBZQLCTHUGAO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435518', cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:12][C:8]([H:18])([H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[Cl:14])[H:17])[Cl:13])[H:16]', inchi_key='BTOTVAISQCMDLO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435519', cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:12][C:8]([H:18])([H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[Cl:14])[H:17])[Cl:13])[H:16]', inchi_key='BTOTVAISQCMDLO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435520', cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:12][C:8]([H:18])([H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[Cl:14])[H:17])[Cl:13])[H:16]', inchi_key='BTOTVAISQCMDLO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435521', cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:12][C:8]([H:18])([H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[Cl:14])[H:17])[Cl:13])[H:16]', inchi_key='BTOTVAISQCMDLO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435522', cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:12][C:8]([H:18])([H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[Cl:14])[H:17])[Cl:13])[H:16]', inchi_key='BTOTVAISQCMDLO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435523', cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:12][C:8]([H:18])([H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[Cl:14])[H:17])[Cl:13])[H:16]', inchi_key='BTOTVAISQCMDLO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435524', cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:12][C:8]([H:18])([H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[Cl:14])[H:17])[Cl:13])[H:16]', inchi_key='BTOTVAISQCMDLO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435525', cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:12][C:8]([H:18])([H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[Cl:14])[H:17])[Cl:13])[H:16]', inchi_key='BTOTVAISQCMDLO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435526', cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:12][C:8]([H:18])([H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[Cl:14])[H:17])[Cl:13])[H:16]', inchi_key='BTOTVAISQCMDLO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435527', cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:12][C:8]([H:18])([H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[Cl:14])[H:17])[Cl:13])[H:16]', inchi_key='BTOTVAISQCMDLO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435528', cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:12][C:8]([H:18])([H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[Cl:14])[H:17])[Cl:13])[H:16]', inchi_key='BTOTVAISQCMDLO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435529', cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:12][C:8]([H:18])([H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[Cl:14])[H:17])[Cl:13])[H:16]', inchi_key='BTOTVAISQCMDLO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435530', cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:12][C:8]([H:18])([H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[Cl:14])[H:17])[Cl:13])[H:16]', inchi_key='BTOTVAISQCMDLO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435531', cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:12][C:8]([H:18])([H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[Cl:14])[H:17])[Cl:13])[H:16]', inchi_key='BTOTVAISQCMDLO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435532', cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:12][C:8]([H:18])([H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[Cl:14])[H:17])[Cl:13])[H:16]', inchi_key='BTOTVAISQCMDLO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435533', cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:12][C:8]([H:18])([H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[Cl:14])[H:17])[Cl:13])[H:16]', inchi_key='BTOTVAISQCMDLO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435570', cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:12][C:8]([H:18])([H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[Cl:14])[H:17])[Cl:13])[H:16]', inchi_key='BTOTVAISQCMDLO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435589', cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:12][C:8]([H:18])([H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[Cl:14])[H:17])[Cl:13])[H:16]', inchi_key='BTOTVAISQCMDLO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435590', cmiles='[H:16][c:1]1[c:2]([c:5]([c:3]([c:6]2[c:4]1[n:9][c:7]([s:14]2)[Br:15])[H:18])[O:10][C:8]([F:11])([F:12])[F:13])[H:17]', inchi_key='KDMNQLMJVHMDCQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435591', cmiles='[H:16][c:1]1[c:2]([c:5]([c:3]([c:6]2[c:4]1[n:9][c:7]([s:14]2)[Br:15])[H:18])[O:10][C:8]([F:11])([F:12])[F:13])[H:17]', inchi_key='KDMNQLMJVHMDCQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435592', cmiles='[H:13][C:1]1([C:4]([N:11]([C:5]([C:2]([C:7]12[C:3]([C:8]([O:12][C:6]2([H:23])[H:24])([C:9]([H:25])([H:26])[H:27])[C:10]([H:28])([H:29])[H:30])([H:17])[H:18])([H:15])[H:16])([H:21])[H:22])[H:31])([H:19])[H:20])[H:14]', inchi_key='PKTOPEWHIUEXGV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435593', cmiles='[H:16][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:18])[F:14])[H:17]', inchi_key='OQPRAYXKTMGFSY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435594', cmiles='[H:16][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:18])[F:14])[H:17]', inchi_key='OQPRAYXKTMGFSY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435595', cmiles='[H:16][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:18])[F:14])[H:17]', inchi_key='OQPRAYXKTMGFSY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435596', cmiles='[H:16][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:18])[F:14])[H:17]', inchi_key='OQPRAYXKTMGFSY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435597', cmiles='[H:16][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:18])[F:14])[H:17]', inchi_key='OQPRAYXKTMGFSY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435598', cmiles='[H:16][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:18])[F:14])[H:17]', inchi_key='OQPRAYXKTMGFSY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435599', cmiles='[H:16][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:18])[F:14])[H:17]', inchi_key='OQPRAYXKTMGFSY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435600', cmiles='[H:13][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1/[C:7](=[N:9]\\\\[O:10][H:20])/[H:16])[O:11][C:8]([H:17])([H:18])[H:19])[H:15])[Cl:12])[H:14]', inchi_key='XEBQIYNTXZCUCV-YHYXMXQVSA-N'), OptimizationResult(type='optimization', record_id='18435601', cmiles='[H:13][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1/[C:7](=[N:9]\\\\[O:10][H:20])/[H:16])[O:11][C:8]([H:17])([H:18])[H:19])[H:15])[Cl:12])[H:14]', inchi_key='XEBQIYNTXZCUCV-YHYXMXQVSA-N'), OptimizationResult(type='optimization', record_id='18435602', cmiles='[H:25][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:27])[C:13](=[N:17][S:24]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](/[c:9]3[c:4]([c:5]([c:10]4[c:11]([c:7]3[H:31])[O:23][C:15]([O:22]4)([H:32])[H:33])[H:29])[H:28])\\\\[C:16]([H:34])([H:35])[H:36])[H:30])[H:26]', inchi_key='HYYIAXVKTRVUHC-LICLKQGHSA-N'), OptimizationResult(type='optimization', record_id='18435603', cmiles='[H:25][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:27])[C:13](=[N:17][S:24]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](/[c:9]3[c:4]([c:5]([c:10]4[c:11]([c:7]3[H:31])[O:23][C:15]([O:22]4)([H:32])[H:33])[H:29])[H:28])\\\\[C:16]([H:34])([H:35])[H:36])[H:30])[H:26]', inchi_key='HYYIAXVKTRVUHC-LICLKQGHSA-N'), OptimizationResult(type='optimization', record_id='18435604', cmiles='[H:25][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:27])[C:13](=[N:17][S:24]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](/[c:9]3[c:4]([c:5]([c:10]4[c:11]([c:7]3[H:31])[O:23][C:15]([O:22]4)([H:32])[H:33])[H:29])[H:28])\\\\[C:16]([H:34])([H:35])[H:36])[H:30])[H:26]', inchi_key='HYYIAXVKTRVUHC-LICLKQGHSA-N'), OptimizationResult(type='optimization', record_id='18435612', cmiles='[H:25][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:27])[C:13](=[N:17][S:24]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](/[c:9]3[c:4]([c:5]([c:10]4[c:11]([c:7]3[H:31])[O:23][C:15]([O:22]4)([H:32])[H:33])[H:29])[H:28])\\\\[C:16]([H:34])([H:35])[H:36])[H:30])[H:26]', inchi_key='HYYIAXVKTRVUHC-LICLKQGHSA-N'), OptimizationResult(type='optimization', record_id='18435613', cmiles='[H:25][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:27])[C:13](=[N:17][S:24]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](/[c:9]3[c:4]([c:5]([c:10]4[c:11]([c:7]3[H:31])[O:23][C:15]([O:22]4)([H:32])[H:33])[H:29])[H:28])\\\\[C:16]([H:34])([H:35])[H:36])[H:30])[H:26]', inchi_key='HYYIAXVKTRVUHC-LICLKQGHSA-N'), OptimizationResult(type='optimization', record_id='18435614', cmiles='[H:25][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:27])[C:13](=[N:17][S:24]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](/[c:9]3[c:4]([c:5]([c:10]4[c:11]([c:7]3[H:31])[O:23][C:15]([O:22]4)([H:32])[H:33])[H:29])[H:28])\\\\[C:16]([H:34])([H:35])[H:36])[H:30])[H:26]', inchi_key='HYYIAXVKTRVUHC-LICLKQGHSA-N'), OptimizationResult(type='optimization', record_id='18435615', cmiles='[H:25][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:27])[C:13](=[N:17][S:24]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](/[c:9]3[c:4]([c:5]([c:10]4[c:11]([c:7]3[H:31])[O:23][C:15]([O:22]4)([H:32])[H:33])[H:29])[H:28])\\\\[C:16]([H:34])([H:35])[H:36])[H:30])[H:26]', inchi_key='HYYIAXVKTRVUHC-LICLKQGHSA-N'), OptimizationResult(type='optimization', record_id='18435616', cmiles='[H:25][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:27])[C:13](=[N:17][S:24]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](/[c:9]3[c:4]([c:5]([c:10]4[c:11]([c:7]3[H:31])[O:23][C:15]([O:22]4)([H:32])[H:33])[H:29])[H:28])\\\\[C:16]([H:34])([H:35])[H:36])[H:30])[H:26]', inchi_key='HYYIAXVKTRVUHC-LICLKQGHSA-N'), OptimizationResult(type='optimization', record_id='18435617', cmiles='[H:25][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:27])[C:13](=[N:17][S:24]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](/[c:9]3[c:4]([c:5]([c:10]4[c:11]([c:7]3[H:31])[O:23][C:15]([O:22]4)([H:32])[H:33])[H:29])[H:28])\\\\[C:16]([H:34])([H:35])[H:36])[H:30])[H:26]', inchi_key='HYYIAXVKTRVUHC-LICLKQGHSA-N'), OptimizationResult(type='optimization', record_id='18435618', cmiles='[H:25][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:27])[C:13](=[N:17][S:24]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](/[c:9]3[c:4]([c:5]([c:10]4[c:11]([c:7]3[H:31])[O:23][C:15]([O:22]4)([H:32])[H:33])[H:29])[H:28])\\\\[C:16]([H:34])([H:35])[H:36])[H:30])[H:26]', inchi_key='HYYIAXVKTRVUHC-LICLKQGHSA-N'), OptimizationResult(type='optimization', record_id='18435619', cmiles='[H:25][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:27])[C:13](=[N:17][S:24]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](/[c:9]3[c:4]([c:5]([c:10]4[c:11]([c:7]3[H:31])[O:23][C:15]([O:22]4)([H:32])[H:33])[H:29])[H:28])\\\\[C:16]([H:34])([H:35])[H:36])[H:30])[H:26]', inchi_key='HYYIAXVKTRVUHC-LICLKQGHSA-N'), OptimizationResult(type='optimization', record_id='18435620', cmiles='[H:25][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:27])[C:13](=[N:17][S:24]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](/[c:9]3[c:4]([c:5]([c:10]4[c:11]([c:7]3[H:31])[O:23][C:15]([O:22]4)([H:32])[H:33])[H:29])[H:28])\\\\[C:16]([H:34])([H:35])[H:36])[H:30])[H:26]', inchi_key='HYYIAXVKTRVUHC-LICLKQGHSA-N'), OptimizationResult(type='optimization', record_id='18435621', cmiles='[H:25][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:27])[C:13](=[N:17][S:24]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](/[c:9]3[c:4]([c:5]([c:10]4[c:11]([c:7]3[H:31])[O:23][C:15]([O:22]4)([H:32])[H:33])[H:29])[H:28])\\\\[C:16]([H:34])([H:35])[H:36])[H:30])[H:26]', inchi_key='HYYIAXVKTRVUHC-LICLKQGHSA-N'), OptimizationResult(type='optimization', record_id='18435622', cmiles='[H:25][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:27])[C:13](=[N:17][S:24]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](/[c:9]3[c:4]([c:5]([c:10]4[c:11]([c:7]3[H:31])[O:23][C:15]([O:22]4)([H:32])[H:33])[H:29])[H:28])\\\\[C:16]([H:34])([H:35])[H:36])[H:30])[H:26]', inchi_key='HYYIAXVKTRVUHC-LICLKQGHSA-N'), OptimizationResult(type='optimization', record_id='18435623', cmiles='[H:25][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:27])[C:13](=[N:17][S:24]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](/[c:9]3[c:4]([c:5]([c:10]4[c:11]([c:7]3[H:31])[O:23][C:15]([O:22]4)([H:32])[H:33])[H:29])[H:28])\\\\[C:16]([H:34])([H:35])[H:36])[H:30])[H:26]', inchi_key='HYYIAXVKTRVUHC-LICLKQGHSA-N'), OptimizationResult(type='optimization', record_id='18435624', cmiles='[H:25][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:27])[C:13](=[N:17][S:24]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](/[c:9]3[c:4]([c:5]([c:10]4[c:11]([c:7]3[H:31])[O:23][C:15]([O:22]4)([H:32])[H:33])[H:29])[H:28])\\\\[C:16]([H:34])([H:35])[H:36])[H:30])[H:26]', inchi_key='HYYIAXVKTRVUHC-LICLKQGHSA-N'), OptimizationResult(type='optimization', record_id='18435625', cmiles='[H:24][c:1]1[c:2]([c:10]2[c:11]([c:14]([c:6]([c:3]([c:13]2/[N:18]=[N:17]\\\\[c:12]3[c:4]([c:7]([c:15]([c:8]([c:5]3[H:28])[H:31])[S:23](=[O:19])(=[O:20])[O:22][H:34])[H:30])[H:27])[H:26])[H:29])[O:21][H:33])[n:16][c:9]1[H:32])[H:25]', inchi_key='JIAGGSRRAAHALT-ZCXUNETKSA-N'), OptimizationResult(type='optimization', record_id='18435626', cmiles='[H:24][c:1]1[c:2]([c:10]2[c:11]([c:14]([c:6]([c:3]([c:13]2/[N:18]=[N:17]\\\\[c:12]3[c:4]([c:7]([c:15]([c:8]([c:5]3[H:28])[H:31])[S:23](=[O:19])(=[O:20])[O:22][H:34])[H:30])[H:27])[H:26])[H:29])[O:21][H:33])[n:16][c:9]1[H:32])[H:25]', inchi_key='JIAGGSRRAAHALT-ZCXUNETKSA-N'), OptimizationResult(type='optimization', record_id='18435627', cmiles='[H:24][c:1]1[c:2]([c:10]2[c:11]([c:14]([c:6]([c:3]([c:13]2/[N:18]=[N:17]\\\\[c:12]3[c:4]([c:7]([c:15]([c:8]([c:5]3[H:28])[H:31])[S:23](=[O:19])(=[O:20])[O:22][H:34])[H:30])[H:27])[H:26])[H:29])[O:21][H:33])[n:16][c:9]1[H:32])[H:25]', inchi_key='JIAGGSRRAAHALT-ZCXUNETKSA-N'), OptimizationResult(type='optimization', record_id='18435628', cmiles='[H:24][c:1]1[c:2]([c:10]2[c:11]([c:14]([c:6]([c:3]([c:13]2/[N:18]=[N:17]\\\\[c:12]3[c:4]([c:7]([c:15]([c:8]([c:5]3[H:28])[H:31])[S:23](=[O:19])(=[O:20])[O:22][H:34])[H:30])[H:27])[H:26])[H:29])[O:21][H:33])[n:16][c:9]1[H:32])[H:25]', inchi_key='JIAGGSRRAAHALT-ZCXUNETKSA-N'), OptimizationResult(type='optimization', record_id='18435629', cmiles='[H:22][c:1]1[c:2]([c:5]([c:7]2[c:3]([c:4]1[C:14]([H:32])([H:33])[H:34])[c:6]([c:8]([n:18]2[H:43])[C:16]([H:38])([H:39])[H:40])[C:17]([H:41])([H:42])[C:9](=[O:20])[N:19]3[C:10]([C:12]([S:21][C:13]([C:11]3([H:26])[H:27])([H:30])[H:31])([H:28])[H:29])([H:24])[H:25])[C:15]([H:35])([H:36])[H:37])[H:23]', inchi_key='HVWZCHRYRJAUCV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435630', cmiles='[H:22][c:1]1[c:2]([c:5]([c:7]2[c:3]([c:4]1[C:14]([H:32])([H:33])[H:34])[c:6]([c:8]([n:18]2[H:43])[C:16]([H:38])([H:39])[H:40])[C:17]([H:41])([H:42])[C:9](=[O:20])[N:19]3[C:10]([C:12]([S:21][C:13]([C:11]3([H:26])[H:27])([H:30])[H:31])([H:28])[H:29])([H:24])[H:25])[C:15]([H:35])([H:36])[H:37])[H:23]', inchi_key='HVWZCHRYRJAUCV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435631', cmiles='[H:22][c:1]1[c:2]([c:5]([c:7]2[c:3]([c:4]1[C:14]([H:32])([H:33])[H:34])[c:6]([c:8]([n:18]2[H:43])[C:16]([H:38])([H:39])[H:40])[C:17]([H:41])([H:42])[C:9](=[O:20])[N:19]3[C:10]([C:12]([S:21][C:13]([C:11]3([H:26])[H:27])([H:30])[H:31])([H:28])[H:29])([H:24])[H:25])[C:15]([H:35])([H:36])[H:37])[H:23]', inchi_key='HVWZCHRYRJAUCV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435632', cmiles='[H:22][c:1]1[c:2]([c:5]([c:7]2[c:3]([c:4]1[C:14]([H:32])([H:33])[H:34])[c:6]([c:8]([n:18]2[H:43])[C:16]([H:38])([H:39])[H:40])[C:17]([H:41])([H:42])[C:9](=[O:20])[N:19]3[C:10]([C:12]([S:21][C:13]([C:11]3([H:26])[H:27])([H:30])[H:31])([H:28])[H:29])([H:24])[H:25])[C:15]([H:35])([H:36])[H:37])[H:23]', inchi_key='HVWZCHRYRJAUCV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435633', cmiles='[H:22][c:1]1[c:2]([c:5]([c:7]2[c:3]([c:4]1[C:14]([H:32])([H:33])[H:34])[c:6]([c:8]([n:18]2[H:43])[C:16]([H:38])([H:39])[H:40])[C:17]([H:41])([H:42])[C:9](=[O:20])[N:19]3[C:10]([C:12]([S:21][C:13]([C:11]3([H:26])[H:27])([H:30])[H:31])([H:28])[H:29])([H:24])[H:25])[C:15]([H:35])([H:36])[H:37])[H:23]', inchi_key='HVWZCHRYRJAUCV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435634', cmiles='[H:22][c:1]1[c:2]([c:5]([c:7]2[c:3]([c:4]1[C:14]([H:32])([H:33])[H:34])[c:6]([c:8]([n:18]2[H:43])[C:16]([H:38])([H:39])[H:40])[C:17]([H:41])([H:42])[C:9](=[O:20])[N:19]3[C:10]([C:12]([S:21][C:13]([C:11]3([H:26])[H:27])([H:30])[H:31])([H:28])[H:29])([H:24])[H:25])[C:15]([H:35])([H:36])[H:37])[H:23]', inchi_key='HVWZCHRYRJAUCV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435635', cmiles='[H:22][c:1]1[c:2]([c:5]([c:7]2[c:3]([c:4]1[C:14]([H:32])([H:33])[H:34])[c:6]([c:8]([n:18]2[H:43])[C:16]([H:38])([H:39])[H:40])[C:17]([H:41])([H:42])[C:9](=[O:20])[N:19]3[C:10]([C:12]([S:21][C:13]([C:11]3([H:26])[H:27])([H:30])[H:31])([H:28])[H:29])([H:24])[H:25])[C:15]([H:35])([H:36])[H:37])[H:23]', inchi_key='HVWZCHRYRJAUCV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435667', cmiles='[H:15][C:3]1([C@:8]2([C:4]([C:2]([C:7]([O:10]2)([H:23])[H:24])([H:13])[H:14])([H:17])[H:18])[C:6]([N:9]([C:5]([C:1]1([H:11])[H:12])([H:19])[H:20])[H:25])([H:21])[H:22])[H:16]', inchi_key='BLXRCCOYFVHFFD-QMMMGPOBSA-N'), OptimizationResult(type='optimization', record_id='18435678', cmiles='[H:22][c:1]1[c:2]([c:6]([c:11]2[c:9]([c:3]1[H:24])[C:13](=[N:15][S:20]2(=[O:18])=[O:19])[N:17]([H:31])/[N:16]=[C:14](/[H:30])\\\\[c:10]3[c:4]([c:7]([c:12]([c:8]([c:5]3[H:26])[H:29])[Cl:21])[H:28])[H:25])[H:27])[H:23]', inchi_key='RBJUODFIBTUASL-SXGWCWSVSA-N'), OptimizationResult(type='optimization', record_id='18435679', cmiles='[H:22][c:1]1[c:2]([c:6]([c:11]2[c:9]([c:3]1[H:24])[C:13](=[N:15][S:20]2(=[O:18])=[O:19])[N:17]([H:31])/[N:16]=[C:14](/[H:30])\\\\[c:10]3[c:4]([c:7]([c:12]([c:8]([c:5]3[H:26])[H:29])[Cl:21])[H:28])[H:25])[H:27])[H:23]', inchi_key='RBJUODFIBTUASL-SXGWCWSVSA-N'), OptimizationResult(type='optimization', record_id='18435680', cmiles='[H:22][c:1]1[c:2]([c:6]([c:11]2[c:9]([c:3]1[H:24])[C:13](=[N:15][S:20]2(=[O:18])=[O:19])[N:17]([H:31])/[N:16]=[C:14](/[H:30])\\\\[c:10]3[c:4]([c:7]([c:12]([c:8]([c:5]3[H:26])[H:29])[Cl:21])[H:28])[H:25])[H:27])[H:23]', inchi_key='RBJUODFIBTUASL-SXGWCWSVSA-N'), OptimizationResult(type='optimization', record_id='18435682', cmiles='[H:22][c:1]1[c:2]([c:6]([c:11]2[c:9]([c:3]1[H:24])[C:13](=[N:15][S:20]2(=[O:18])=[O:19])[N:17]([H:31])/[N:16]=[C:14](/[H:30])\\\\[c:10]3[c:4]([c:7]([c:12]([c:8]([c:5]3[H:26])[H:29])[Cl:21])[H:28])[H:25])[H:27])[H:23]', inchi_key='RBJUODFIBTUASL-SXGWCWSVSA-N'), OptimizationResult(type='optimization', record_id='18435685', cmiles='[H:22][c:1]1[c:2]([c:6]([c:11]2[c:9]([c:3]1[H:24])[C:13](=[N:15][S:20]2(=[O:18])=[O:19])[N:17]([H:31])/[N:16]=[C:14](/[H:30])\\\\[c:10]3[c:4]([c:7]([c:12]([c:8]([c:5]3[H:26])[H:29])[Cl:21])[H:28])[H:25])[H:27])[H:23]', inchi_key='RBJUODFIBTUASL-SXGWCWSVSA-N'), OptimizationResult(type='optimization', record_id='18435687', cmiles='[H:22][c:1]1[c:2]([c:6]([c:11]2[c:9]([c:3]1[H:24])[C:13](=[N:15][S:20]2(=[O:18])=[O:19])[N:17]([H:31])/[N:16]=[C:14](/[H:30])\\\\[c:10]3[c:4]([c:7]([c:12]([c:8]([c:5]3[H:26])[H:29])[Cl:21])[H:28])[H:25])[H:27])[H:23]', inchi_key='RBJUODFIBTUASL-SXGWCWSVSA-N'), OptimizationResult(type='optimization', record_id='18435689', cmiles='[H:22][c:1]1[c:2]([c:6]([c:11]2[c:9]([c:3]1[H:24])[C:13](=[N:15][S:20]2(=[O:18])=[O:19])[N:17]([H:31])/[N:16]=[C:14](/[H:30])\\\\[c:10]3[c:4]([c:7]([c:12]([c:8]([c:5]3[H:26])[H:29])[Cl:21])[H:28])[H:25])[H:27])[H:23]', inchi_key='RBJUODFIBTUASL-SXGWCWSVSA-N'), OptimizationResult(type='optimization', record_id='18435692', cmiles='[H:22][c:1]1[c:2]([c:6]([c:11]2[c:9]([c:3]1[H:24])[C:13](=[N:15][S:20]2(=[O:18])=[O:19])[N:17]([H:31])/[N:16]=[C:14](/[H:30])\\\\[c:10]3[c:4]([c:7]([c:12]([c:8]([c:5]3[H:26])[H:29])[Cl:21])[H:28])[H:25])[H:27])[H:23]', inchi_key='RBJUODFIBTUASL-SXGWCWSVSA-N'), OptimizationResult(type='optimization', record_id='18435694', cmiles='[H:15][c:1]1[c:2]([c:7]([c:5]([c:4]2[c:6]1[n:11]([n:10][c:3]2[H:17])[H:21])[C:8](=[O:12])[O:13][C:9]([H:18])([H:19])[H:20])[Br:14])[H:16]', inchi_key='ZVKNYIAOEMIAKP-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435708', cmiles='[H:15][c:1]1[c:2]([c:7]([c:5]([c:4]2[c:6]1[n:11]([n:10][c:3]2[H:17])[H:21])[C:8](=[O:12])[O:13][C:9]([H:18])([H:19])[H:20])[Br:14])[H:16]', inchi_key='ZVKNYIAOEMIAKP-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435710', cmiles='[H:14][c:1]1[c:3]([c:5]2[c:4]([c:2]([c:6]1[Br:13])[H:15])[O:10][C:8]([O:11]2)([H:16])[H:17])[C:7](=[O:9])[O:12][H:18]', inchi_key='QLRIAHYAWFMMSW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435712', cmiles='[H:14][c:1]1[c:3]([c:5]2[c:4]([c:2]([c:6]1[Br:13])[H:15])[O:10][C:8]([O:11]2)([H:16])[H:17])[C:7](=[O:9])[O:12][H:18]', inchi_key='QLRIAHYAWFMMSW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435715', cmiles='[H:15][c:1]1[c:2]([c:8]([c:3]([c:5]2[c:7]1[n:11]([c:4]([c:6]2/[C:9](=[N:10]\\\\[O:13][H:22])/[N:12]([H:20])[H:21])[H:18])[H:19])[H:17])[Cl:14])[H:16]', inchi_key='NQUMMDGIACLAOM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435716', cmiles='[H:15][c:1]1[c:2]([c:8]([c:3]([c:5]2[c:7]1[n:11]([c:4]([c:6]2/[C:9](=[N:10]\\\\[O:13][H:22])/[N:12]([H:20])[H:21])[H:18])[H:19])[H:17])[Cl:14])[H:16]', inchi_key='NQUMMDGIACLAOM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435717', cmiles='[H:22][c:2]1[c:3]([c:6]([c:9]([c:8]([c:4]1[H:24])[C:17]([H:34])([H:35])[H:36])[O:20][H:37])/[C:12](=[N:19]\\\\[c:11]2[c:5]([c:7]3[c:10]([s:21]2)[C:14]([C:16]([C:15]([C:13]3([H:26])[H:27])([H:30])[H:31])([H:32])[H:33])([H:28])[H:29])[C:1]#[N:18])/[H:25])[H:23]', inchi_key='LANFFDKUZRNWPH-GRSHGNNSSA-N'), OptimizationResult(type='optimization', record_id='18435718', cmiles='[H:22][c:2]1[c:3]([c:6]([c:9]([c:8]([c:4]1[H:24])[C:17]([H:34])([H:35])[H:36])[O:20][H:37])/[C:12](=[N:19]\\\\[c:11]2[c:5]([c:7]3[c:10]([s:21]2)[C:14]([C:16]([C:15]([C:13]3([H:26])[H:27])([H:30])[H:31])([H:32])[H:33])([H:28])[H:29])[C:1]#[N:18])/[H:25])[H:23]', inchi_key='LANFFDKUZRNWPH-GRSHGNNSSA-N'), OptimizationResult(type='optimization', record_id='18435719', cmiles='[H:22][c:2]1[c:3]([c:6]([c:9]([c:8]([c:4]1[H:24])[C:17]([H:34])([H:35])[H:36])[O:20][H:37])/[C:12](=[N:19]\\\\[c:11]2[c:5]([c:7]3[c:10]([s:21]2)[C:14]([C:16]([C:15]([C:13]3([H:26])[H:27])([H:30])[H:31])([H:32])[H:33])([H:28])[H:29])[C:1]#[N:18])/[H:25])[H:23]', inchi_key='LANFFDKUZRNWPH-GRSHGNNSSA-N'), OptimizationResult(type='optimization', record_id='18435720', cmiles='[H:22][c:2]1[c:3]([c:6]([c:9]([c:8]([c:4]1[H:24])[C:17]([H:34])([H:35])[H:36])[O:20][H:37])/[C:12](=[N:19]\\\\[c:11]2[c:5]([c:7]3[c:10]([s:21]2)[C:14]([C:16]([C:15]([C:13]3([H:26])[H:27])([H:30])[H:31])([H:32])[H:33])([H:28])[H:29])[C:1]#[N:18])/[H:25])[H:23]', inchi_key='LANFFDKUZRNWPH-GRSHGNNSSA-N'), OptimizationResult(type='optimization', record_id='18435721', cmiles='[H:17][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:19])[c:7]([c:5]([n:14]2[C:9](=[O:16])[C:13]([H:27])([H:28])[H:29])[H:21])[C@:12]3([C:10]([C:11]([N:15]3[H:30])([H:24])[H:25])([H:22])[H:23])[H:26])[H:20])[H:18]', inchi_key='KJKZEKOIKVBXEB-GFCCVEGCSA-N'), OptimizationResult(type='optimization', record_id='18435722', cmiles='[H:17][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:19])[c:7]([c:5]([n:14]2[C:9](=[O:16])[C:13]([H:27])([H:28])[H:29])[H:21])[C@:12]3([C:10]([C:11]([N:15]3[H:30])([H:24])[H:25])([H:22])[H:23])[H:26])[H:20])[H:18]', inchi_key='KJKZEKOIKVBXEB-GFCCVEGCSA-N'), OptimizationResult(type='optimization', record_id='18435723', cmiles='[H:17][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:19])[c:7]([c:5]([n:14]2[C:9](=[O:16])[C:13]([H:27])([H:28])[H:29])[H:21])[C@:12]3([C:10]([C:11]([N:15]3[H:30])([H:24])[H:25])([H:22])[H:23])[H:26])[H:20])[H:18]', inchi_key='KJKZEKOIKVBXEB-GFCCVEGCSA-N'), OptimizationResult(type='optimization', record_id='18435724', cmiles='[H:19][C:7]([H:20])([H:21])[c:3]1[c:1]([c:6]([o:18][n:13]1)[C:10]([H:28])([H:29])[H:30])[C:11]([H:31])([H:32])[n:14]2[c:5]([c:2]([c:4]([n:12]2)[C:8]([H:22])([H:23])[H:24])[N+:15](=[O:17])[O-:16])[C:9]([H:25])([H:26])[H:27]', inchi_key='IDFPHVPZWIMCID-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435725', cmiles='[H:19][C:7]([H:20])([H:21])[c:3]1[c:1]([c:6]([o:18][n:13]1)[C:10]([H:28])([H:29])[H:30])[C:11]([H:31])([H:32])[n:14]2[c:5]([c:2]([c:4]([n:12]2)[C:8]([H:22])([H:23])[H:24])[N+:15](=[O:17])[O-:16])[C:9]([H:25])([H:26])[H:27]', inchi_key='IDFPHVPZWIMCID-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435726', cmiles='[H:19][C:7]([H:20])([H:21])[c:3]1[c:1]([c:6]([o:18][n:13]1)[C:10]([H:28])([H:29])[H:30])[C:11]([H:31])([H:32])[n:14]2[c:5]([c:2]([c:4]([n:12]2)[C:8]([H:22])([H:23])[H:24])[N+:15](=[O:17])[O-:16])[C:9]([H:25])([H:26])[H:27]', inchi_key='IDFPHVPZWIMCID-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435727', cmiles='[H:19][C:7]([H:20])([H:21])[c:3]1[c:1]([c:6]([o:18][n:13]1)[C:10]([H:28])([H:29])[H:30])[C:11]([H:31])([H:32])[n:14]2[c:5]([c:2]([c:4]([n:12]2)[C:8]([H:22])([H:23])[H:24])[N+:15](=[O:17])[O-:16])[C:9]([H:25])([H:26])[H:27]', inchi_key='IDFPHVPZWIMCID-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435728', cmiles='[H:19][C:7]([H:20])([H:21])[c:3]1[c:1]([c:6]([o:18][n:13]1)[C:10]([H:28])([H:29])[H:30])[C:11]([H:31])([H:32])[n:14]2[c:5]([c:2]([c:4]([n:12]2)[C:8]([H:22])([H:23])[H:24])[N+:15](=[O:17])[O-:16])[C:9]([H:25])([H:26])[H:27]', inchi_key='IDFPHVPZWIMCID-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435729', cmiles='[H:19][C:7]([H:20])([H:21])[c:3]1[c:1]([c:6]([o:18][n:13]1)[C:10]([H:28])([H:29])[H:30])[C:11]([H:31])([H:32])[n:14]2[c:5]([c:2]([c:4]([n:12]2)[C:8]([H:22])([H:23])[H:24])[N+:15](=[O:17])[O-:16])[C:9]([H:25])([H:26])[H:27]', inchi_key='IDFPHVPZWIMCID-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435730', cmiles='[H:19][C:7]([H:20])([H:21])[c:3]1[c:1]([c:6]([o:18][n:13]1)[C:10]([H:28])([H:29])[H:30])[C:11]([H:31])([H:32])[n:14]2[c:5]([c:2]([c:4]([n:12]2)[C:8]([H:22])([H:23])[H:24])[N+:15](=[O:17])[O-:16])[C:9]([H:25])([H:26])[H:27]', inchi_key='IDFPHVPZWIMCID-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435731', cmiles='[H:19][C:7]([H:20])([H:21])[c:3]1[c:1]([c:6]([o:18][n:13]1)[C:10]([H:28])([H:29])[H:30])[C:11]([H:31])([H:32])[n:14]2[c:5]([c:2]([c:4]([n:12]2)[C:8]([H:22])([H:23])[H:24])[N+:15](=[O:17])[O-:16])[C:9]([H:25])([H:26])[H:27]', inchi_key='IDFPHVPZWIMCID-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435732', cmiles='[H:19][C:7]([H:20])([H:21])[c:3]1[c:1]([c:6]([o:18][n:13]1)[C:10]([H:28])([H:29])[H:30])[C:11]([H:31])([H:32])[n:14]2[c:5]([c:2]([c:4]([n:12]2)[C:8]([H:22])([H:23])[H:24])[N+:15](=[O:17])[O-:16])[C:9]([H:25])([H:26])[H:27]', inchi_key='IDFPHVPZWIMCID-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435733', cmiles='[H:19][C:7]([H:20])([H:21])[c:3]1[c:1]([c:6]([o:18][n:13]1)[C:10]([H:28])([H:29])[H:30])[C:11]([H:31])([H:32])[n:14]2[c:5]([c:2]([c:4]([n:12]2)[C:8]([H:22])([H:23])[H:24])[N+:15](=[O:17])[O-:16])[C:9]([H:25])([H:26])[H:27]', inchi_key='IDFPHVPZWIMCID-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435760', cmiles='[H:9][c:1]1[c:2]([n:5][c:3]([s:7]1)[C:4](=[O:6])[H:10])[Cl:8]', inchi_key='FIRXGZJYHGJBPL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435770', cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:19])[F:12])[C:7]([H:20])([H:21])[S:16](=[O:9])(=[O:10])[C:8]([F:13])([F:14])[F:15])[F:11])[H:18]', inchi_key='ZOTYJNXPZYCALL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435771', cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:19])[F:12])[C:7]([H:20])([H:21])[S:16](=[O:9])(=[O:10])[C:8]([F:13])([F:14])[F:15])[F:11])[H:18]', inchi_key='ZOTYJNXPZYCALL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435772', cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:19])[F:12])[C:7]([H:20])([H:21])[S:16](=[O:9])(=[O:10])[C:8]([F:13])([F:14])[F:15])[F:11])[H:18]', inchi_key='ZOTYJNXPZYCALL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435808', cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:19])[F:12])[C:7]([H:20])([H:21])[S:16](=[O:9])(=[O:10])[C:8]([F:13])([F:14])[F:15])[F:11])[H:18]', inchi_key='ZOTYJNXPZYCALL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435830', cmiles='[H:22][C@:6]1([C@@:7]([C:5]([N@:15]([C:4]1([H:18])[H:19])[C:13]([H:37])([H:38])[c:2]2[c:1]([n:14][c:3]([s:17]2)[C:8]([H:23])([H:24])[H:25])[C:12]([H:35])([H:36])[C:11]([H:32])([H:33])[H:34])([H:20])[H:21])([C:10]([H:29])([H:30])[H:31])[O:16][H:39])[C:9]([H:26])([H:27])[H:28]', inchi_key='YUQWLHRBVJFFRO-ZANVPECISA-N'), OptimizationResult(type='optimization', record_id='18435831', cmiles='[H:22][C@:6]1([C@@:7]([C:5]([N@:15]([C:4]1([H:18])[H:19])[C:13]([H:37])([H:38])[c:2]2[c:1]([n:14][c:3]([s:17]2)[C:8]([H:23])([H:24])[H:25])[C:12]([H:35])([H:36])[C:11]([H:32])([H:33])[H:34])([H:20])[H:21])([C:10]([H:29])([H:30])[H:31])[O:16][H:39])[C:9]([H:26])([H:27])[H:28]', inchi_key='YUQWLHRBVJFFRO-ZANVPECISA-N'), OptimizationResult(type='optimization', record_id='18435832', cmiles='[H:22][C@:6]1([C@@:7]([C:5]([N@:15]([C:4]1([H:18])[H:19])[C:13]([H:37])([H:38])[c:2]2[c:1]([n:14][c:3]([s:17]2)[C:8]([H:23])([H:24])[H:25])[C:12]([H:35])([H:36])[C:11]([H:32])([H:33])[H:34])([H:20])[H:21])([C:10]([H:29])([H:30])[H:31])[O:16][H:39])[C:9]([H:26])([H:27])[H:28]', inchi_key='YUQWLHRBVJFFRO-ZANVPECISA-N'), OptimizationResult(type='optimization', record_id='18435833', cmiles='[H:22][C@:6]1([C@@:7]([C:5]([N@:15]([C:4]1([H:18])[H:19])[C:13]([H:37])([H:38])[c:2]2[c:1]([n:14][c:3]([s:17]2)[C:8]([H:23])([H:24])[H:25])[C:12]([H:35])([H:36])[C:11]([H:32])([H:33])[H:34])([H:20])[H:21])([C:10]([H:29])([H:30])[H:31])[O:16][H:39])[C:9]([H:26])([H:27])[H:28]', inchi_key='YUQWLHRBVJFFRO-ZANVPECISA-N'), OptimizationResult(type='optimization', record_id='18435834', cmiles='[H:22][C@:6]1([C@@:7]([C:5]([N@:15]([C:4]1([H:18])[H:19])[C:13]([H:37])([H:38])[c:2]2[c:1]([n:14][c:3]([s:17]2)[C:8]([H:23])([H:24])[H:25])[C:12]([H:35])([H:36])[C:11]([H:32])([H:33])[H:34])([H:20])[H:21])([C:10]([H:29])([H:30])[H:31])[O:16][H:39])[C:9]([H:26])([H:27])[H:28]', inchi_key='YUQWLHRBVJFFRO-ZANVPECISA-N'), OptimizationResult(type='optimization', record_id='18435835', cmiles='[H:22][C@:6]1([C@@:7]([C:5]([N@:15]([C:4]1([H:18])[H:19])[C:13]([H:37])([H:38])[c:2]2[c:1]([n:14][c:3]([s:17]2)[C:8]([H:23])([H:24])[H:25])[C:12]([H:35])([H:36])[C:11]([H:32])([H:33])[H:34])([H:20])[H:21])([C:10]([H:29])([H:30])[H:31])[O:16][H:39])[C:9]([H:26])([H:27])[H:28]', inchi_key='YUQWLHRBVJFFRO-ZANVPECISA-N'), OptimizationResult(type='optimization', record_id='18435836', cmiles='[H:22][C@:6]1([C@@:7]([C:5]([N@:15]([C:4]1([H:18])[H:19])[C:13]([H:37])([H:38])[c:2]2[c:1]([n:14][c:3]([s:17]2)[C:8]([H:23])([H:24])[H:25])[C:12]([H:35])([H:36])[C:11]([H:32])([H:33])[H:34])([H:20])[H:21])([C:10]([H:29])([H:30])[H:31])[O:16][H:39])[C:9]([H:26])([H:27])[H:28]', inchi_key='YUQWLHRBVJFFRO-ZANVPECISA-N'), OptimizationResult(type='optimization', record_id='18435837', cmiles='[H:22][C@:6]1([C@@:7]([C:5]([N@:15]([C:4]1([H:18])[H:19])[C:13]([H:37])([H:38])[c:2]2[c:1]([n:14][c:3]([s:17]2)[C:8]([H:23])([H:24])[H:25])[C:12]([H:35])([H:36])[C:11]([H:32])([H:33])[H:34])([H:20])[H:21])([C:10]([H:29])([H:30])[H:31])[O:16][H:39])[C:9]([H:26])([H:27])[H:28]', inchi_key='YUQWLHRBVJFFRO-ZANVPECISA-N'), OptimizationResult(type='optimization', record_id='18435838', cmiles='[H:22][C@:6]1([C@@:7]([C:5]([N@:15]([C:4]1([H:18])[H:19])[C:13]([H:37])([H:38])[c:2]2[c:1]([n:14][c:3]([s:17]2)[C:8]([H:23])([H:24])[H:25])[C:12]([H:35])([H:36])[C:11]([H:32])([H:33])[H:34])([H:20])[H:21])([C:10]([H:29])([H:30])[H:31])[O:16][H:39])[C:9]([H:26])([H:27])[H:28]', inchi_key='YUQWLHRBVJFFRO-ZANVPECISA-N'), OptimizationResult(type='optimization', record_id='18435839', cmiles='[H:22][C@:6]1([C@@:7]([C:5]([N@:15]([C:4]1([H:18])[H:19])[C:13]([H:37])([H:38])[c:2]2[c:1]([n:14][c:3]([s:17]2)[C:8]([H:23])([H:24])[H:25])[C:12]([H:35])([H:36])[C:11]([H:32])([H:33])[H:34])([H:20])[H:21])([C:10]([H:29])([H:30])[H:31])[O:16][H:39])[C:9]([H:26])([H:27])[H:28]', inchi_key='YUQWLHRBVJFFRO-ZANVPECISA-N'), OptimizationResult(type='optimization', record_id='18435840', cmiles='[H:22][C@:6]1([C@@:7]([C:5]([N@:15]([C:4]1([H:18])[H:19])[C:13]([H:37])([H:38])[c:2]2[c:1]([n:14][c:3]([s:17]2)[C:8]([H:23])([H:24])[H:25])[C:12]([H:35])([H:36])[C:11]([H:32])([H:33])[H:34])([H:20])[H:21])([C:10]([H:29])([H:30])[H:31])[O:16][H:39])[C:9]([H:26])([H:27])[H:28]', inchi_key='YUQWLHRBVJFFRO-ZANVPECISA-N'), OptimizationResult(type='optimization', record_id='18435841', cmiles='[H:23][c:1]1[c:2]([c:4]([c:7]([c:5]([c:3]1[H:25])[H:27])[c:12]2[n:17][c:6]([c:8]([s:22]2)[c:11]3[n:18][c:9]4[c:10]([n:19]3[H:35])[C:14]([C:15]([C:16]([N:20]([C:13]4=[O:21])[H:36])([H:33])[H:34])([H:31])[H:32])([H:29])[H:30])[H:28])[H:26])[H:24]', inchi_key='LJURVHBCFMKPNM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435842', cmiles='[H:23][c:1]1[c:2]([c:4]([c:7]([c:5]([c:3]1[H:25])[H:27])[c:12]2[n:17][c:6]([c:8]([s:22]2)[c:11]3[n:18][c:9]4[c:10]([n:19]3[H:35])[C:14]([C:15]([C:16]([N:20]([C:13]4=[O:21])[H:36])([H:33])[H:34])([H:31])[H:32])([H:29])[H:30])[H:28])[H:26])[H:24]', inchi_key='LJURVHBCFMKPNM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435843', cmiles='[H:23][c:1]1[c:2]([c:4]([c:7]([c:5]([c:3]1[H:25])[H:27])[c:12]2[n:17][c:6]([c:8]([s:22]2)[c:11]3[n:18][c:9]4[c:10]([n:19]3[H:35])[C:14]([C:15]([C:16]([N:20]([C:13]4=[O:21])[H:36])([H:33])[H:34])([H:31])[H:32])([H:29])[H:30])[H:28])[H:26])[H:24]', inchi_key='LJURVHBCFMKPNM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435844', cmiles='[H:23][c:1]1[c:2]([c:4]([c:7]([c:5]([c:3]1[H:25])[H:27])[c:12]2[n:17][c:6]([c:8]([s:22]2)[c:11]3[n:18][c:9]4[c:10]([n:19]3[H:35])[C:14]([C:15]([C:16]([N:20]([C:13]4=[O:21])[H:36])([H:33])[H:34])([H:31])[H:32])([H:29])[H:30])[H:28])[H:26])[H:24]', inchi_key='LJURVHBCFMKPNM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435845', cmiles='[H:22][c:2]1[c:3]([c:6]([c:10]([c:9]([c:5]1[H:25])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](\\\\[H:29])/[c:11]3[c:7]([c:4]([c:8]([s:21]3)[H:28])[H:24])[H:27])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:26])[H:23]', inchi_key='PPYHSTHBEXLRNW-FMIVXFBMSA-N'), OptimizationResult(type='optimization', record_id='18435846', cmiles='[H:22][c:2]1[c:3]([c:6]([c:10]([c:9]([c:5]1[H:25])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](\\\\[H:29])/[c:11]3[c:7]([c:4]([c:8]([s:21]3)[H:28])[H:24])[H:27])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:26])[H:23]', inchi_key='PPYHSTHBEXLRNW-FMIVXFBMSA-N'), OptimizationResult(type='optimization', record_id='18435847', cmiles='[H:22][c:2]1[c:3]([c:6]([c:10]([c:9]([c:5]1[H:25])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](\\\\[H:29])/[c:11]3[c:7]([c:4]([c:8]([s:21]3)[H:28])[H:24])[H:27])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:26])[H:23]', inchi_key='PPYHSTHBEXLRNW-FMIVXFBMSA-N'), OptimizationResult(type='optimization', record_id='18435848', cmiles='[H:22][c:2]1[c:3]([c:6]([c:10]([c:9]([c:5]1[H:25])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](\\\\[H:29])/[c:11]3[c:7]([c:4]([c:8]([s:21]3)[H:28])[H:24])[H:27])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:26])[H:23]', inchi_key='PPYHSTHBEXLRNW-FMIVXFBMSA-N'), OptimizationResult(type='optimization', record_id='18435849', cmiles='[H:22][c:2]1[c:3]([c:6]([c:10]([c:9]([c:5]1[H:25])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](\\\\[H:29])/[c:11]3[c:7]([c:4]([c:8]([s:21]3)[H:28])[H:24])[H:27])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:26])[H:23]', inchi_key='PPYHSTHBEXLRNW-FMIVXFBMSA-N'), OptimizationResult(type='optimization', record_id='18435850', cmiles='[H:22][c:2]1[c:3]([c:6]([c:10]([c:9]([c:5]1[H:25])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](\\\\[H:29])/[c:11]3[c:7]([c:4]([c:8]([s:21]3)[H:28])[H:24])[H:27])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:26])[H:23]', inchi_key='PPYHSTHBEXLRNW-FMIVXFBMSA-N'), OptimizationResult(type='optimization', record_id='18435851', cmiles='[H:22][c:2]1[c:3]([c:6]([c:10]([c:9]([c:5]1[H:25])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](\\\\[H:29])/[c:11]3[c:7]([c:4]([c:8]([s:21]3)[H:28])[H:24])[H:27])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:26])[H:23]', inchi_key='PPYHSTHBEXLRNW-FMIVXFBMSA-N'), OptimizationResult(type='optimization', record_id='18435852', cmiles='[H:22][c:2]1[c:3]([c:6]([c:10]([c:9]([c:5]1[H:25])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](\\\\[H:29])/[c:11]3[c:7]([c:4]([c:8]([s:21]3)[H:28])[H:24])[H:27])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:26])[H:23]', inchi_key='PPYHSTHBEXLRNW-FMIVXFBMSA-N'), OptimizationResult(type='optimization', record_id='18435853', cmiles='[H:22][c:2]1[c:3]([c:6]([c:10]([c:9]([c:5]1[H:25])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](\\\\[H:29])/[c:11]3[c:7]([c:4]([c:8]([s:21]3)[H:28])[H:24])[H:27])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:26])[H:23]', inchi_key='PPYHSTHBEXLRNW-FMIVXFBMSA-N'), OptimizationResult(type='optimization', record_id='18435854', cmiles='[H:22][c:2]1[c:3]([c:6]([c:10]([c:9]([c:5]1[H:25])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](\\\\[H:29])/[c:11]3[c:7]([c:4]([c:8]([s:21]3)[H:28])[H:24])[H:27])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:26])[H:23]', inchi_key='PPYHSTHBEXLRNW-FMIVXFBMSA-N'), OptimizationResult(type='optimization', record_id='18435855', cmiles='[H:22][c:2]1[c:3]([c:6]([c:10]([c:9]([c:5]1[H:25])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](\\\\[H:29])/[c:11]3[c:7]([c:4]([c:8]([s:21]3)[H:28])[H:24])[H:27])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:26])[H:23]', inchi_key='PPYHSTHBEXLRNW-FMIVXFBMSA-N'), OptimizationResult(type='optimization', record_id='18435856', cmiles='[H:22][c:2]1[c:3]([c:6]([c:10]([c:9]([c:5]1[H:25])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](\\\\[H:29])/[c:11]3[c:7]([c:4]([c:8]([s:21]3)[H:28])[H:24])[H:27])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:26])[H:23]', inchi_key='PPYHSTHBEXLRNW-FMIVXFBMSA-N'), OptimizationResult(type='optimization', record_id='18435857', cmiles='[H:22][c:2]1[c:3]([c:6]([c:10]([c:9]([c:5]1[H:25])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](\\\\[H:29])/[c:11]3[c:7]([c:4]([c:8]([s:21]3)[H:28])[H:24])[H:27])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:26])[H:23]', inchi_key='PPYHSTHBEXLRNW-FMIVXFBMSA-N'), OptimizationResult(type='optimization', record_id='18435858', cmiles='[H:22][c:2]1[c:3]([c:6]([c:10]([c:9]([c:5]1[H:25])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](\\\\[H:29])/[c:11]3[c:7]([c:4]([c:8]([s:21]3)[H:28])[H:24])[H:27])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:26])[H:23]', inchi_key='PPYHSTHBEXLRNW-FMIVXFBMSA-N'), OptimizationResult(type='optimization', record_id='18435859', cmiles='[H:22][c:2]1[c:3]([c:6]([c:10]([c:9]([c:5]1[H:25])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](\\\\[H:29])/[c:11]3[c:7]([c:4]([c:8]([s:21]3)[H:28])[H:24])[H:27])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:26])[H:23]', inchi_key='PPYHSTHBEXLRNW-FMIVXFBMSA-N'), OptimizationResult(type='optimization', record_id='18435860', cmiles='[H:22][c:2]1[c:3]([c:6]([c:10]([c:9]([c:5]1[H:25])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](\\\\[H:29])/[c:11]3[c:7]([c:4]([c:8]([s:21]3)[H:28])[H:24])[H:27])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:26])[H:23]', inchi_key='PPYHSTHBEXLRNW-FMIVXFBMSA-N'), OptimizationResult(type='optimization', record_id='18435861', cmiles='[H:22][c:2]1[c:3]([c:6]([c:10]([c:9]([c:5]1[H:25])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](\\\\[H:29])/[c:11]3[c:7]([c:4]([c:8]([s:21]3)[H:28])[H:24])[H:27])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:26])[H:23]', inchi_key='PPYHSTHBEXLRNW-FMIVXFBMSA-N'), OptimizationResult(type='optimization', record_id='18435862', cmiles='[H:22][c:2]1[c:3]([c:6]([c:10]([c:9]([c:5]1[H:25])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](\\\\[H:29])/[c:11]3[c:7]([c:4]([c:8]([s:21]3)[H:28])[H:24])[H:27])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:26])[H:23]', inchi_key='PPYHSTHBEXLRNW-FMIVXFBMSA-N'), OptimizationResult(type='optimization', record_id='18435863', cmiles='[H:17][c:1]1[c:4]([c:2]([c:6]([c:3]2[c:5]1[s:14][c:7]([n:9]2)[S:15][H:19])[Br:16])[H:18])[O:10][C:8]([F:11])([F:12])[F:13]', inchi_key='JQMOBYLYYWNJBN-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435864', cmiles='[H:17][c:1]1[c:4]([c:2]([c:6]([c:3]2[c:5]1[s:14][c:7]([n:9]2)[S:15][H:19])[Br:16])[H:18])[O:10][C:8]([F:11])([F:12])[F:13]', inchi_key='JQMOBYLYYWNJBN-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435865', cmiles='[H:17][c:1]1[c:4]([c:2]([c:6]([c:3]2[c:5]1[s:14][c:7]([n:9]2)[S:15][H:19])[Br:16])[H:18])[O:10][C:8]([F:11])([F:12])[F:13]', inchi_key='JQMOBYLYYWNJBN-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435866', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:14])[H:18])[Br:15])[H:17]', inchi_key='DOMAWQDRRDVRNF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435867', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:14])[H:18])[Br:15])[H:17]', inchi_key='DOMAWQDRRDVRNF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435868', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:14])[H:18])[Br:15])[H:17]', inchi_key='DOMAWQDRRDVRNF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435869', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:14])[H:18])[Br:15])[H:17]', inchi_key='DOMAWQDRRDVRNF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435870', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:14])[H:18])[Br:15])[H:17]', inchi_key='DOMAWQDRRDVRNF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435871', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:14])[H:18])[Br:15])[H:17]', inchi_key='DOMAWQDRRDVRNF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435872', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:14])[H:18])[Br:15])[H:17]', inchi_key='DOMAWQDRRDVRNF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435895', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:14])[H:18])[Br:15])[H:17]', inchi_key='DOMAWQDRRDVRNF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435896', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:14])[H:18])[Br:15])[H:17]', inchi_key='DOMAWQDRRDVRNF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435897', cmiles='[H:13][C:3]1([C:5]([N:10]([C:6]([C:4]([C:7]1([C:1]#[N:9])[C:2](=[O:11])[O:12][C:8]([H:21])([H:22])[H:23])([H:15])[H:16])([H:19])[H:20])[H:24])([H:17])[H:18])[H:14]', inchi_key='GNKQILAUTUVSDE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435898', cmiles='[H:13][C:3]1([C:5]([N:10]([C:6]([C:4]([C:7]1([C:1]#[N:9])[C:2](=[O:11])[O:12][C:8]([H:21])([H:22])[H:23])([H:15])[H:16])([H:19])[H:20])[H:24])([H:17])[H:18])[H:14]', inchi_key='GNKQILAUTUVSDE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435899', cmiles='[H:13][c:2]1[c:4]([c:3]([n:11][c:5]([n:10]1)[C:8]2([C:6]([C:7]2([H:17])[H:18])([H:15])[H:16])[C:1]#[N:9])[H:14])[Br:12]', inchi_key='UAWOVWVMJPNFRJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435900', cmiles='[H:11][c:1]1[c:2]([s:10][c:4]([c:3]1[C:7]([H:16])([H:17])[H:18])[C@:8]([H:19])([C:6](=[C:5]([H:13])[H:14])[H:15])[N:9]([H:20])[H:21])[H:12]', inchi_key='APNISKPGAIYMOJ-ZETCQYMHSA-N'), OptimizationResult(type='optimization', record_id='18435901', cmiles='[H:11][c:1]1[c:2]([s:10][c:4]([c:3]1[C:7]([H:16])([H:17])[H:18])[C@:8]([H:19])([C:6](=[C:5]([H:13])[H:14])[H:15])[N:9]([H:20])[H:21])[H:12]', inchi_key='APNISKPGAIYMOJ-ZETCQYMHSA-N'), OptimizationResult(type='optimization', record_id='18435902', cmiles='[H:11][c:1]1[c:2]([s:10][c:4]([c:3]1[C:7]([H:16])([H:17])[H:18])[C@:8]([H:19])([C:6](=[C:5]([H:13])[H:14])[H:15])[N:9]([H:20])[H:21])[H:12]', inchi_key='APNISKPGAIYMOJ-ZETCQYMHSA-N'), OptimizationResult(type='optimization', record_id='18435903', cmiles='[H:11][c:1]1[c:2]([s:10][c:4]([c:3]1[C:7]([H:16])([H:17])[H:18])[C@:8]([H:19])([C:6](=[C:5]([H:13])[H:14])[H:15])[N:9]([H:20])[H:21])[H:12]', inchi_key='APNISKPGAIYMOJ-ZETCQYMHSA-N'), OptimizationResult(type='optimization', record_id='18435904', cmiles='[H:12][c:1]1[c:3]([c:6]([c:4]([c:2]([c:5]1/[N:9]=[C:7](/[H:16])\\\\[O:10][C:8]([H:17])([H:18])[H:19])[H:13])[H:15])[Cl:11])[H:14]', inchi_key='GEUDANRXSBCHEO-POHAHGRESA-N'), OptimizationResult(type='optimization', record_id='18435905', cmiles='[H:21][c:1]1[c:4]([c:10]([c:12]([c:7]([c:9]1/[N:14]=[N:13]\\\\[c:8]2[c:2]([c:5]([c:11]([c:6]([c:3]2[H:23])[H:26])[S:19](=[O:16])(=[O:17])[N:15]([H:28])[H:29])[H:25])[H:22])[H:27])[Cl:20])[O:18][H:30])[H:24]', inchi_key='CNOMOEITTQLGJX-NXVVXOECSA-N'), OptimizationResult(type='optimization', record_id='18435906', cmiles='[H:21][c:1]1[c:4]([c:10]([c:12]([c:7]([c:9]1/[N:14]=[N:13]\\\\[c:8]2[c:2]([c:5]([c:11]([c:6]([c:3]2[H:23])[H:26])[S:19](=[O:16])(=[O:17])[N:15]([H:28])[H:29])[H:25])[H:22])[H:27])[Cl:20])[O:18][H:30])[H:24]', inchi_key='CNOMOEITTQLGJX-NXVVXOECSA-N'), OptimizationResult(type='optimization', record_id='18435907', cmiles='[H:21][c:1]1[c:4]([c:10]([c:12]([c:7]([c:9]1/[N:14]=[N:13]\\\\[c:8]2[c:2]([c:5]([c:11]([c:6]([c:3]2[H:23])[H:26])[S:19](=[O:16])(=[O:17])[N:15]([H:28])[H:29])[H:25])[H:22])[H:27])[Cl:20])[O:18][H:30])[H:24]', inchi_key='CNOMOEITTQLGJX-NXVVXOECSA-N'), OptimizationResult(type='optimization', record_id='18435908', cmiles='[H:21][c:1]1[c:4]([c:10]([c:12]([c:7]([c:9]1/[N:14]=[N:13]\\\\[c:8]2[c:2]([c:5]([c:11]([c:6]([c:3]2[H:23])[H:26])[S:19](=[O:16])(=[O:17])[N:15]([H:28])[H:29])[H:25])[H:22])[H:27])[Cl:20])[O:18][H:30])[H:24]', inchi_key='CNOMOEITTQLGJX-NXVVXOECSA-N'), OptimizationResult(type='optimization', record_id='18435909', cmiles='[H:21][c:1]1[c:4]([c:10]([c:12]([c:7]([c:9]1/[N:14]=[N:13]\\\\[c:8]2[c:2]([c:5]([c:11]([c:6]([c:3]2[H:23])[H:26])[S:19](=[O:16])(=[O:17])[N:15]([H:28])[H:29])[H:25])[H:22])[H:27])[Cl:20])[O:18][H:30])[H:24]', inchi_key='CNOMOEITTQLGJX-NXVVXOECSA-N'), OptimizationResult(type='optimization', record_id='18435910', cmiles='[H:21][c:1]1[c:4]([c:10]([c:12]([c:7]([c:9]1/[N:14]=[N:13]\\\\[c:8]2[c:2]([c:5]([c:11]([c:6]([c:3]2[H:23])[H:26])[S:19](=[O:16])(=[O:17])[N:15]([H:28])[H:29])[H:25])[H:22])[H:27])[Cl:20])[O:18][H:30])[H:24]', inchi_key='CNOMOEITTQLGJX-NXVVXOECSA-N'), OptimizationResult(type='optimization', record_id='18435911', cmiles='[H:21][c:1]1[c:4]([c:10]([c:12]([c:7]([c:9]1/[N:14]=[N:13]\\\\[c:8]2[c:2]([c:5]([c:11]([c:6]([c:3]2[H:23])[H:26])[S:19](=[O:16])(=[O:17])[N:15]([H:28])[H:29])[H:25])[H:22])[H:27])[Cl:20])[O:18][H:30])[H:24]', inchi_key='CNOMOEITTQLGJX-NXVVXOECSA-N'), OptimizationResult(type='optimization', record_id='18435912', cmiles='[H:21][c:1]1[c:4]([c:10]([c:12]([c:7]([c:9]1/[N:14]=[N:13]\\\\[c:8]2[c:2]([c:5]([c:11]([c:6]([c:3]2[H:23])[H:26])[S:19](=[O:16])(=[O:17])[N:15]([H:28])[H:29])[H:25])[H:22])[H:27])[Cl:20])[O:18][H:30])[H:24]', inchi_key='CNOMOEITTQLGJX-NXVVXOECSA-N'), OptimizationResult(type='optimization', record_id='18435913', cmiles='[H:18][c:1]1[c:4]([n:13]([c:7]2[c:3]([c:6]([c:9]([c:2]([c:5]2[c:8]1=[O:14])[H:19])[O:16][C:11]([H:22])([H:23])[H:24])[C:10](=[O:15])[O:17][C:12]([H:25])([H:26])[H:27])[H:20])[H:28])[H:21]', inchi_key='GUFWOLGMEYBTHR-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435914', cmiles='[H:18][c:1]1[c:4]([n:13]([c:7]2[c:3]([c:6]([c:9]([c:2]([c:5]2[c:8]1=[O:14])[H:19])[O:16][C:11]([H:22])([H:23])[H:24])[C:10](=[O:15])[O:17][C:12]([H:25])([H:26])[H:27])[H:20])[H:28])[H:21]', inchi_key='GUFWOLGMEYBTHR-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435915', cmiles='[H:20][c:1]1[c:3]([c:6]([c:4]([c:2]([c:5]1[C:13]([H:33])([H:34])[H:35])[H:21])[H:23])[C:15]([H:39])([H:40])[N:17]2[C:7](=[O:19])[N:16]3[C@:12]([C:10]2([H:28])[H:29])([C:11]([N@@:18]([C:9]([C:8]3([H:24])[H:25])([H:26])[H:27])[C:14]([H:36])([H:37])[H:38])([H:30])[H:31])[H:32])[H:22]', inchi_key='NEWBUEPRHACUCF-AWEZNQCLSA-N'), OptimizationResult(type='optimization', record_id='18435916', cmiles='[H:20][c:1]1[c:3]([c:6]([c:4]([c:2]([c:5]1[C:13]([H:33])([H:34])[H:35])[H:21])[H:23])[C:15]([H:39])([H:40])[N:17]2[C:7](=[O:19])[N:16]3[C@:12]([C:10]2([H:28])[H:29])([C:11]([N@@:18]([C:9]([C:8]3([H:24])[H:25])([H:26])[H:27])[C:14]([H:36])([H:37])[H:38])([H:30])[H:31])[H:32])[H:22]', inchi_key='NEWBUEPRHACUCF-AWEZNQCLSA-N'), OptimizationResult(type='optimization', record_id='18435917', cmiles='[H:20][c:1]1[c:3]([c:6]([c:4]([c:2]([c:5]1[C:13]([H:33])([H:34])[H:35])[H:21])[H:23])[C:15]([H:39])([H:40])[N:17]2[C:7](=[O:19])[N:16]3[C@:12]([C:10]2([H:28])[H:29])([C:11]([N@@:18]([C:9]([C:8]3([H:24])[H:25])([H:26])[H:27])[C:14]([H:36])([H:37])[H:38])([H:30])[H:31])[H:32])[H:22]', inchi_key='NEWBUEPRHACUCF-AWEZNQCLSA-N'), OptimizationResult(type='optimization', record_id='18435918', cmiles='[H:23][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[C:14]([F:20])([F:21])[F:22])[H:25])[c:9]2[n:15][c:7]3[c:8]([n:16]2[H:32])[C:11]([C:12]([C:13]([N:17]([C:10]3=[O:18])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[F:19])[H:24]', inchi_key='NWZMRNCXFDIZRU-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435919', cmiles='[H:23][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[C:14]([F:20])([F:21])[F:22])[H:25])[c:9]2[n:15][c:7]3[c:8]([n:16]2[H:32])[C:11]([C:12]([C:13]([N:17]([C:10]3=[O:18])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[F:19])[H:24]', inchi_key='NWZMRNCXFDIZRU-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435920', cmiles='[H:23][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[C:14]([F:20])([F:21])[F:22])[H:25])[c:9]2[n:15][c:7]3[c:8]([n:16]2[H:32])[C:11]([C:12]([C:13]([N:17]([C:10]3=[O:18])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[F:19])[H:24]', inchi_key='NWZMRNCXFDIZRU-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435921', cmiles='[H:23][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[C:14]([F:20])([F:21])[F:22])[H:25])[c:9]2[n:15][c:7]3[c:8]([n:16]2[H:32])[C:11]([C:12]([C:13]([N:17]([C:10]3=[O:18])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[F:19])[H:24]', inchi_key='NWZMRNCXFDIZRU-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435922', cmiles='[H:15][c:1]1[c:2]([c:4]2[c:6]([c:5]([c:3]1[H:17])[C:8](=[O:12])[O:14][C:10]([H:20])([H:21])[H:22])[O:13][C:9]([C:7]2=[O:11])([H:18])[H:19])[H:16]', inchi_key='ZWLVYTBECJRJBF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435923', cmiles='[H:15][c:1]1[c:2]([c:4]2[c:6]([c:5]([c:3]1[H:17])[C:8](=[O:12])[O:14][C:10]([H:20])([H:21])[H:22])[O:13][C:9]([C:7]2=[O:11])([H:18])[H:19])[H:16]', inchi_key='ZWLVYTBECJRJBF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435924', cmiles='[H:15][c:1]1[c:2]([c:4]([o:14][c:3]1[C@:7]2([C:6]([N:8]([C:5](=[O:12])[N:9]2[H:21])[H:20])([H:17])[H:18])[H:19])[N+:10](=[O:13])[O-:11])[H:16]', inchi_key='MJLBBLMFWOUPNB-SCSAIBSYSA-N'), OptimizationResult(type='optimization', record_id='18435934', cmiles='[H:15][c:1]1[c:2]([c:4]([o:14][c:3]1[C@:7]2([C:6]([N:8]([C:5](=[O:12])[N:9]2[H:21])[H:20])([H:17])[H:18])[H:19])[N+:10](=[O:13])[O-:11])[H:16]', inchi_key='MJLBBLMFWOUPNB-SCSAIBSYSA-N'), OptimizationResult(type='optimization', record_id='18435935', cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[F:16])[F:14])[H:18]', inchi_key='SPTABTZTXPEFAI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435936', cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[F:16])[F:14])[H:18]', inchi_key='SPTABTZTXPEFAI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435937', cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[F:16])[F:14])[H:18]', inchi_key='SPTABTZTXPEFAI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435938', cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[F:16])[F:14])[H:18]', inchi_key='SPTABTZTXPEFAI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18435988', cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[F:16])[F:14])[H:18]', inchi_key='SPTABTZTXPEFAI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436016', cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[F:16])[F:14])[H:18]', inchi_key='SPTABTZTXPEFAI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436017', cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[F:16])[F:14])[H:18]', inchi_key='SPTABTZTXPEFAI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436018', cmiles='[H:14][c:1]1[c:2]([c:7]2[c:6]([c:4]([c:9]([c:5]([n:11]2)[H:18])[Br:13])[H:17])[c:8]([c:3]1[H:16])[O:12][C:10]([H:19])([H:20])[H:21])[H:15]', inchi_key='ZWDNTOJIDPGGDV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436019', cmiles='[H:12][c:1]1[c:3]([c:6]([c:4]([c:2]([c:5]1/[N:9]=[C:7](\\\\[H:16])/[O:10][C:8]([H:17])([H:18])[H:19])[H:13])[H:15])[F:11])[H:14]', inchi_key='QBPRSVYEYXRRSH-UXBLZVDNSA-N'), OptimizationResult(type='optimization', record_id='18436020', cmiles='[H:13][c:1]1[c:3]([c:5]([c:4]([c:2]([c:6]1[Br:12])[C:7](=[O:8])[H:14])[F:10])[Cl:11])[F:9]', inchi_key='DRKDSVOIFMRTJR-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436021', cmiles='[H:13][c:1]1[c:3]([s:11][c:5]([n:8]1)[C:7](=[O:10])[c:6]2[n:9][c:2]([c:4]([s:12]2)[H:16])[H:14])[H:15]', inchi_key='JNWGVJCGMNPJHV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436022', cmiles='[H:13][c:1]1[c:3]([s:11][c:5]([n:8]1)[C:7](=[O:10])[c:6]2[n:9][c:2]([c:4]([s:12]2)[H:16])[H:14])[H:15]', inchi_key='JNWGVJCGMNPJHV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436033', cmiles='[H:13][c:1]1[c:3]([s:11][c:5]([n:8]1)[C:7](=[O:10])[c:6]2[n:9][c:2]([c:4]([s:12]2)[H:16])[H:14])[H:15]', inchi_key='JNWGVJCGMNPJHV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436034', cmiles='[H:13][c:1]1[c:3]([s:11][c:5]([n:8]1)[C:7](=[O:10])[c:6]2[n:9][c:2]([c:4]([s:12]2)[H:16])[H:14])[H:15]', inchi_key='JNWGVJCGMNPJHV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436035', cmiles='[H:21][c:1]1[c:2]([c:6]([c:12]([c:9]([c:3]1[H:23])[c:13]2[n:15][c:14]([o:17][n:16]2)[c:8]3[c:4]([c:5]([c:10]([c:7]([c:11]3[Cl:19])[H:27])[Cl:18])[H:25])[H:24])[Br:20])[H:26])[H:22]', inchi_key='MSJONQGCEQKHBO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436036', cmiles='[H:21][c:1]1[c:2]([c:6]([c:12]([c:9]([c:3]1[H:23])[c:13]2[n:15][c:14]([o:17][n:16]2)[c:8]3[c:4]([c:5]([c:10]([c:7]([c:11]3[Cl:19])[H:27])[Cl:18])[H:25])[H:24])[Br:20])[H:26])[H:22]', inchi_key='MSJONQGCEQKHBO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436037', cmiles='[H:21][c:1]1[c:2]([c:6]([c:12]([c:9]([c:3]1[H:23])[c:13]2[n:15][c:14]([o:17][n:16]2)[c:8]3[c:4]([c:5]([c:10]([c:7]([c:11]3[Cl:19])[H:27])[Cl:18])[H:25])[H:24])[Br:20])[H:26])[H:22]', inchi_key='MSJONQGCEQKHBO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436038', cmiles='[H:21][c:1]1[c:2]([c:6]([c:12]([c:9]([c:3]1[H:23])[c:13]2[n:15][c:14]([o:17][n:16]2)[c:8]3[c:4]([c:5]([c:10]([c:7]([c:11]3[Cl:19])[H:27])[Cl:18])[H:25])[H:24])[Br:20])[H:26])[H:22]', inchi_key='MSJONQGCEQKHBO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436039', cmiles='[H:21][c:1]1[c:2]([c:6]([c:12]([c:9]([c:3]1[H:23])[c:13]2[n:15][c:14]([o:17][n:16]2)[c:8]3[c:4]([c:5]([c:10]([c:7]([c:11]3[Cl:19])[H:27])[Cl:18])[H:25])[H:24])[Br:20])[H:26])[H:22]', inchi_key='MSJONQGCEQKHBO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436040', cmiles='[H:21][c:1]1[c:2]([c:6]([c:12]([c:9]([c:3]1[H:23])[c:13]2[n:15][c:14]([o:17][n:16]2)[c:8]3[c:4]([c:5]([c:10]([c:7]([c:11]3[Cl:19])[H:27])[Cl:18])[H:25])[H:24])[Br:20])[H:26])[H:22]', inchi_key='MSJONQGCEQKHBO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436041', cmiles='[H:21][c:1]1[c:2]([c:6]([c:12]([c:9]([c:3]1[H:23])[c:13]2[n:15][c:14]([o:17][n:16]2)[c:8]3[c:4]([c:5]([c:10]([c:7]([c:11]3[Cl:19])[H:27])[Cl:18])[H:25])[H:24])[Br:20])[H:26])[H:22]', inchi_key='MSJONQGCEQKHBO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436042', cmiles='[H:21][c:1]1[c:2]([c:6]([c:12]([c:9]([c:3]1[H:23])[c:13]2[n:15][c:14]([o:17][n:16]2)[c:8]3[c:4]([c:5]([c:10]([c:7]([c:11]3[Cl:19])[H:27])[Cl:18])[H:25])[H:24])[Br:20])[H:26])[H:22]', inchi_key='MSJONQGCEQKHBO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436062', cmiles='[H:21][c:1]1[c:2]([c:6]([c:12]([c:9]([c:3]1[H:23])[c:13]2[n:15][c:14]([o:17][n:16]2)[c:8]3[c:4]([c:5]([c:10]([c:7]([c:11]3[Cl:19])[H:27])[Cl:18])[H:25])[H:24])[Br:20])[H:26])[H:22]', inchi_key='MSJONQGCEQKHBO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436063', cmiles='[H:21][c:1]1[c:2]([c:6]([c:12]([c:9]([c:3]1[H:23])[c:13]2[n:15][c:14]([o:17][n:16]2)[c:8]3[c:4]([c:5]([c:10]([c:7]([c:11]3[Cl:19])[H:27])[Cl:18])[H:25])[H:24])[Br:20])[H:26])[H:22]', inchi_key='MSJONQGCEQKHBO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436064', cmiles='[H:21][c:1]1[c:2]([c:6]([c:12]([c:9]([c:3]1[H:23])[c:13]2[n:15][c:14]([o:17][n:16]2)[c:8]3[c:4]([c:5]([c:10]([c:7]([c:11]3[Cl:19])[H:27])[Cl:18])[H:25])[H:24])[Br:20])[H:26])[H:22]', inchi_key='MSJONQGCEQKHBO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436065', cmiles='[H:21][c:1]1[c:2]([c:6]([c:12]([c:9]([c:3]1[H:23])[c:13]2[n:15][c:14]([o:17][n:16]2)[c:8]3[c:4]([c:5]([c:10]([c:7]([c:11]3[Cl:19])[H:27])[Cl:18])[H:25])[H:24])[Br:20])[H:26])[H:22]', inchi_key='MSJONQGCEQKHBO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436066', cmiles='[H:13][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[F:11])[H:15])/[C:7](=[N:9]\\\\[O:10][H:19])/[C:8]([H:16])([H:17])[H:18])[F:12])[H:14]', inchi_key='PNDLMUZXCOMQSH-WZUFQYTHSA-N'), OptimizationResult(type='optimization', record_id='18436067', cmiles='[H:13][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[F:11])[H:15])/[C:7](=[N:9]\\\\[O:10][H:19])/[C:8]([H:16])([H:17])[H:18])[F:12])[H:14]', inchi_key='PNDLMUZXCOMQSH-WZUFQYTHSA-N'), OptimizationResult(type='optimization', record_id='18436068', cmiles='[H:22][c:1]1[c:3]([c:12]([c:4]([c:2]([c:9]1/[N:15]=[N:16]\\\\[c:10]2[c:7]([c:5]([c:11]([c:6]([c:8]2[C:14]([H:31])([H:32])[H:33])[H:27])[O:19][H:34])[H:26])[C:13]([H:28])([H:29])[H:30])[H:23])[H:25])[S:21](=[O:17])(=[O:18])[O:20][H:35])[H:24]', inchi_key='GDIOPISJWZEDKM-NXVVXOECSA-N'), OptimizationResult(type='optimization', record_id='18436069', cmiles='[H:22][c:1]1[c:3]([c:12]([c:4]([c:2]([c:9]1/[N:15]=[N:16]\\\\[c:10]2[c:7]([c:5]([c:11]([c:6]([c:8]2[C:14]([H:31])([H:32])[H:33])[H:27])[O:19][H:34])[H:26])[C:13]([H:28])([H:29])[H:30])[H:23])[H:25])[S:21](=[O:17])(=[O:18])[O:20][H:35])[H:24]', inchi_key='GDIOPISJWZEDKM-NXVVXOECSA-N'), OptimizationResult(type='optimization', record_id='18436070', cmiles='[H:18][c:1]1[c:2]([c:6]([c:3]([c:7]([c:5]1/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[Cl:17])[H:20])[Cl:16])[H:19]', inchi_key='LWLOXPOJYQNJLG-YIXHJXPBSA-N'), OptimizationResult(type='optimization', record_id='18436071', cmiles='[H:18][c:1]1[c:2]([c:6]([c:3]([c:7]([c:5]1/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[Cl:17])[H:20])[Cl:16])[H:19]', inchi_key='LWLOXPOJYQNJLG-YIXHJXPBSA-N'), OptimizationResult(type='optimization', record_id='18436072', cmiles='[H:18][c:1]1[c:2]([c:6]([c:3]([c:7]([c:5]1/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[Cl:17])[H:20])[Cl:16])[H:19]', inchi_key='LWLOXPOJYQNJLG-YIXHJXPBSA-N'), OptimizationResult(type='optimization', record_id='18436073', cmiles='[H:18][c:1]1[c:2]([c:6]([c:3]([c:7]([c:5]1/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[Cl:17])[H:20])[Cl:16])[H:19]', inchi_key='LWLOXPOJYQNJLG-YIXHJXPBSA-N'), OptimizationResult(type='optimization', record_id='18436074', cmiles='[H:18][c:1]1[c:2]([c:6]([c:3]([c:7]([c:5]1/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[Cl:17])[H:20])[Cl:16])[H:19]', inchi_key='LWLOXPOJYQNJLG-YIXHJXPBSA-N'), OptimizationResult(type='optimization', record_id='18436075', cmiles='[H:18][c:1]1[c:2]([c:6]([c:3]([c:7]([c:5]1/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[Cl:17])[H:20])[Cl:16])[H:19]', inchi_key='LWLOXPOJYQNJLG-YIXHJXPBSA-N'), OptimizationResult(type='optimization', record_id='18436076', cmiles='[H:18][c:1]1[c:2]([c:6]([c:3]([c:7]([c:5]1/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[Cl:17])[H:20])[Cl:16])[H:19]', inchi_key='LWLOXPOJYQNJLG-YIXHJXPBSA-N'), OptimizationResult(type='optimization', record_id='18436077', cmiles='[H:18][c:1]1[c:2]([c:6]([c:3]([c:7]([c:5]1/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[Cl:17])[H:20])[Cl:16])[H:19]', inchi_key='LWLOXPOJYQNJLG-YIXHJXPBSA-N'), OptimizationResult(type='optimization', record_id='18436078', cmiles='[H:15][c:1]1[c:2]([c:5]([c:9]2[c:8]([c:4]1[H:18])[c:6]([c:3]([c:7]([c:10]2[C@@:13]3([C:11]([C:12]([N:14]3[H:27])([H:24])[H:25])([H:22])[H:23])[H:26])[H:21])[H:17])[H:20])[H:19])[H:16]', inchi_key='QLVAWUHXMSCFOX-ZDUSSCGKSA-N'), OptimizationResult(type='optimization', record_id='18436079', cmiles='[H:17][c:1]1[c:5]([c:7]([c:2]([c:8]([c:6]1[F:13])[F:15])[H:18])[F:14])[C:10](=[O:12])[c:9]2[n:11][c:3]([c:4]([s:16]2)[H:20])[H:19]', inchi_key='XQCMHSHMHAFLLO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436080', cmiles='[H:17][c:1]1[c:5]([c:7]([c:2]([c:8]([c:6]1[F:13])[F:15])[H:18])[F:14])[C:10](=[O:12])[c:9]2[n:11][c:3]([c:4]([s:16]2)[H:20])[H:19]', inchi_key='XQCMHSHMHAFLLO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436081', cmiles='[H:17][c:1]1[c:5]([c:7]([c:2]([c:8]([c:6]1[F:13])[F:15])[H:18])[F:14])[C:10](=[O:12])[c:9]2[n:11][c:3]([c:4]([s:16]2)[H:20])[H:19]', inchi_key='XQCMHSHMHAFLLO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436082', cmiles='[H:17][c:1]1[c:5]([c:7]([c:2]([c:8]([c:6]1[F:13])[F:15])[H:18])[F:14])[C:10](=[O:12])[c:9]2[n:11][c:3]([c:4]([s:16]2)[H:20])[H:19]', inchi_key='XQCMHSHMHAFLLO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436083', cmiles='[H:17][c:1]1[c:5]([c:7]([c:2]([c:8]([c:6]1[F:13])[F:15])[H:18])[F:14])[C:10](=[O:12])[c:9]2[n:11][c:3]([c:4]([s:16]2)[H:20])[H:19]', inchi_key='XQCMHSHMHAFLLO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436084', cmiles='[H:17][c:1]1[c:5]([c:7]([c:2]([c:8]([c:6]1[F:13])[F:15])[H:18])[F:14])[C:10](=[O:12])[c:9]2[n:11][c:3]([c:4]([s:16]2)[H:20])[H:19]', inchi_key='XQCMHSHMHAFLLO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436085', cmiles='[H:17][c:1]1[c:5]([c:7]([c:2]([c:8]([c:6]1[F:13])[F:15])[H:18])[F:14])[C:10](=[O:12])[c:9]2[n:11][c:3]([c:4]([s:16]2)[H:20])[H:19]', inchi_key='XQCMHSHMHAFLLO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436086', cmiles='[H:24][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:26])[C:19]([H:48])([H:49])[N@@:22]2[C:12]([C@:13]([C@@:14]([C:10]([C:11]2([H:31])[H:32])([H:29])[H:30])([C:18]([H:45])([H:46])[H:47])[O:23][H:50])([H:35])[C:17]([H:42])([H:43])[H:44])([H:33])[H:34])[n:21]3[c:9]([c:5]([c:8]([n:20]3)[C:15]([H:36])([H:37])[H:38])[H:28])[C:16]([H:39])([H:40])[H:41])[H:27])[H:25]', inchi_key='SGNRMQUCPLMUAZ-LIRRHRJNSA-N'), OptimizationResult(type='optimization', record_id='18436087', cmiles='[H:24][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:26])[C:19]([H:48])([H:49])[N@@:22]2[C:12]([C@:13]([C@@:14]([C:10]([C:11]2([H:31])[H:32])([H:29])[H:30])([C:18]([H:45])([H:46])[H:47])[O:23][H:50])([H:35])[C:17]([H:42])([H:43])[H:44])([H:33])[H:34])[n:21]3[c:9]([c:5]([c:8]([n:20]3)[C:15]([H:36])([H:37])[H:38])[H:28])[C:16]([H:39])([H:40])[H:41])[H:27])[H:25]', inchi_key='SGNRMQUCPLMUAZ-LIRRHRJNSA-N'), OptimizationResult(type='optimization', record_id='18436088', cmiles='[H:24][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:26])[C:19]([H:48])([H:49])[N@@:22]2[C:12]([C@:13]([C@@:14]([C:10]([C:11]2([H:31])[H:32])([H:29])[H:30])([C:18]([H:45])([H:46])[H:47])[O:23][H:50])([H:35])[C:17]([H:42])([H:43])[H:44])([H:33])[H:34])[n:21]3[c:9]([c:5]([c:8]([n:20]3)[C:15]([H:36])([H:37])[H:38])[H:28])[C:16]([H:39])([H:40])[H:41])[H:27])[H:25]', inchi_key='SGNRMQUCPLMUAZ-LIRRHRJNSA-N'), OptimizationResult(type='optimization', record_id='18436089', cmiles='[H:24][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:26])[C:19]([H:48])([H:49])[N@@:22]2[C:12]([C@:13]([C@@:14]([C:10]([C:11]2([H:31])[H:32])([H:29])[H:30])([C:18]([H:45])([H:46])[H:47])[O:23][H:50])([H:35])[C:17]([H:42])([H:43])[H:44])([H:33])[H:34])[n:21]3[c:9]([c:5]([c:8]([n:20]3)[C:15]([H:36])([H:37])[H:38])[H:28])[C:16]([H:39])([H:40])[H:41])[H:27])[H:25]', inchi_key='SGNRMQUCPLMUAZ-LIRRHRJNSA-N'), OptimizationResult(type='optimization', record_id='18436090', cmiles='[H:24][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:26])[C:19]([H:48])([H:49])[N@@:22]2[C:12]([C@:13]([C@@:14]([C:10]([C:11]2([H:31])[H:32])([H:29])[H:30])([C:18]([H:45])([H:46])[H:47])[O:23][H:50])([H:35])[C:17]([H:42])([H:43])[H:44])([H:33])[H:34])[n:21]3[c:9]([c:5]([c:8]([n:20]3)[C:15]([H:36])([H:37])[H:38])[H:28])[C:16]([H:39])([H:40])[H:41])[H:27])[H:25]', inchi_key='SGNRMQUCPLMUAZ-LIRRHRJNSA-N'), OptimizationResult(type='optimization', record_id='18436091', cmiles='[H:24][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:26])[C:19]([H:48])([H:49])[N@@:22]2[C:12]([C@:13]([C@@:14]([C:10]([C:11]2([H:31])[H:32])([H:29])[H:30])([C:18]([H:45])([H:46])[H:47])[O:23][H:50])([H:35])[C:17]([H:42])([H:43])[H:44])([H:33])[H:34])[n:21]3[c:9]([c:5]([c:8]([n:20]3)[C:15]([H:36])([H:37])[H:38])[H:28])[C:16]([H:39])([H:40])[H:41])[H:27])[H:25]', inchi_key='SGNRMQUCPLMUAZ-LIRRHRJNSA-N'), OptimizationResult(type='optimization', record_id='18436092', cmiles='[H:24][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:26])[C:19]([H:48])([H:49])[N@@:22]2[C:12]([C@:13]([C@@:14]([C:10]([C:11]2([H:31])[H:32])([H:29])[H:30])([C:18]([H:45])([H:46])[H:47])[O:23][H:50])([H:35])[C:17]([H:42])([H:43])[H:44])([H:33])[H:34])[n:21]3[c:9]([c:5]([c:8]([n:20]3)[C:15]([H:36])([H:37])[H:38])[H:28])[C:16]([H:39])([H:40])[H:41])[H:27])[H:25]', inchi_key='SGNRMQUCPLMUAZ-LIRRHRJNSA-N'), OptimizationResult(type='optimization', record_id='18436093', cmiles='[H:24][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:26])[C:19]([H:48])([H:49])[N@@:22]2[C:12]([C@:13]([C@@:14]([C:10]([C:11]2([H:31])[H:32])([H:29])[H:30])([C:18]([H:45])([H:46])[H:47])[O:23][H:50])([H:35])[C:17]([H:42])([H:43])[H:44])([H:33])[H:34])[n:21]3[c:9]([c:5]([c:8]([n:20]3)[C:15]([H:36])([H:37])[H:38])[H:28])[C:16]([H:39])([H:40])[H:41])[H:27])[H:25]', inchi_key='SGNRMQUCPLMUAZ-LIRRHRJNSA-N'), OptimizationResult(type='optimization', record_id='18436094', cmiles='[H:24][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:26])[C:19]([H:48])([H:49])[N@@:22]2[C:12]([C@:13]([C@@:14]([C:10]([C:11]2([H:31])[H:32])([H:29])[H:30])([C:18]([H:45])([H:46])[H:47])[O:23][H:50])([H:35])[C:17]([H:42])([H:43])[H:44])([H:33])[H:34])[n:21]3[c:9]([c:5]([c:8]([n:20]3)[C:15]([H:36])([H:37])[H:38])[H:28])[C:16]([H:39])([H:40])[H:41])[H:27])[H:25]', inchi_key='SGNRMQUCPLMUAZ-LIRRHRJNSA-N'), OptimizationResult(type='optimization', record_id='18436095', cmiles='[H:24][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:26])[C:19]([H:48])([H:49])[N@@:22]2[C:12]([C@:13]([C@@:14]([C:10]([C:11]2([H:31])[H:32])([H:29])[H:30])([C:18]([H:45])([H:46])[H:47])[O:23][H:50])([H:35])[C:17]([H:42])([H:43])[H:44])([H:33])[H:34])[n:21]3[c:9]([c:5]([c:8]([n:20]3)[C:15]([H:36])([H:37])[H:38])[H:28])[C:16]([H:39])([H:40])[H:41])[H:27])[H:25]', inchi_key='SGNRMQUCPLMUAZ-LIRRHRJNSA-N'), OptimizationResult(type='optimization', record_id='18436096', cmiles='[H:24][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:26])[C:19]([H:48])([H:49])[N@@:22]2[C:12]([C@:13]([C@@:14]([C:10]([C:11]2([H:31])[H:32])([H:29])[H:30])([C:18]([H:45])([H:46])[H:47])[O:23][H:50])([H:35])[C:17]([H:42])([H:43])[H:44])([H:33])[H:34])[n:21]3[c:9]([c:5]([c:8]([n:20]3)[C:15]([H:36])([H:37])[H:38])[H:28])[C:16]([H:39])([H:40])[H:41])[H:27])[H:25]', inchi_key='SGNRMQUCPLMUAZ-LIRRHRJNSA-N'), OptimizationResult(type='optimization', record_id='18436097', cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1/[C:7](=[N:10]/[O:12][H:26])/[N:11]([H:24])[H:25])[O:14][C:9]([H:21])([H:22])[H:23])[H:17])[O:13][C:8]([H:18])([H:19])[H:20])[H:16]', inchi_key='HYELDGUNYOPEMH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436098', cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1/[C:7](=[N:10]/[O:12][H:26])/[N:11]([H:24])[H:25])[O:14][C:9]([H:21])([H:22])[H:23])[H:17])[O:13][C:8]([H:18])([H:19])[H:20])[H:16]', inchi_key='HYELDGUNYOPEMH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436099', cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1/[C:7](=[N:10]/[O:12][H:26])/[N:11]([H:24])[H:25])[O:14][C:9]([H:21])([H:22])[H:23])[H:17])[O:13][C:8]([H:18])([H:19])[H:20])[H:16]', inchi_key='HYELDGUNYOPEMH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436100', cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1/[C:7](=[N:10]/[O:12][H:26])/[N:11]([H:24])[H:25])[O:14][C:9]([H:21])([H:22])[H:23])[H:17])[O:13][C:8]([H:18])([H:19])[H:20])[H:16]', inchi_key='HYELDGUNYOPEMH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436101', cmiles='[H:15][c:1]1[c:3]([c:7]([c:4]([c:2]([c:6]1[F:12])[H:16])[H:18])[S:14][c:9]2[n:11][c:8]([c:5]([s:13]2)[H:19])[C:10]([H:20])([H:21])[H:22])[H:17]', inchi_key='OQHANCHMZXHEGG-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436102', cmiles='[H:15][c:1]1[c:3]([c:7]([c:4]([c:2]([c:6]1[F:12])[H:16])[H:18])[S:14][c:9]2[n:11][c:8]([c:5]([s:13]2)[H:19])[C:10]([H:20])([H:21])[H:22])[H:17]', inchi_key='OQHANCHMZXHEGG-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436103', cmiles='[H:15][c:1]1[c:3]([c:7]([c:4]([c:2]([c:6]1[F:12])[H:16])[H:18])[S:14][c:9]2[n:11][c:8]([c:5]([s:13]2)[H:19])[C:10]([H:20])([H:21])[H:22])[H:17]', inchi_key='OQHANCHMZXHEGG-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436104', cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[C@:9]2([C:8]([O:15][C:7](=[O:13])[N:10]2[H:23])([H:20])[H:21])[H:22])[N+:11](=[O:14])[O-:12])[H:19])[H:17]', inchi_key='OHHBKJIHNBPDKV-SSDOTTSWSA-N'), OptimizationResult(type='optimization', record_id='18436105', cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[C@:9]2([C:8]([O:15][C:7](=[O:13])[N:10]2[H:23])([H:20])[H:21])[H:22])[N+:11](=[O:14])[O-:12])[H:19])[H:17]', inchi_key='OHHBKJIHNBPDKV-SSDOTTSWSA-N'), OptimizationResult(type='optimization', record_id='18436106', cmiles='[H:12][c:1]1[c:3]([n:10][c:5]([c:2]([c:4]1[Cl:11])[H:13])[C:8]2([C:6]([C:7]2([H:17])[H:18])([H:15])[H:16])[C:9]([H:19])([H:20])[H:21])[H:14]', inchi_key='CIITYIVRPZZWNF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436107', cmiles='[H:12][c:1]1[c:3]([n:10][c:5]([c:2]([c:4]1[Cl:11])[H:13])[C:8]2([C:6]([C:7]2([H:17])[H:18])([H:15])[H:16])[C:9]([H:19])([H:20])[H:21])[H:14]', inchi_key='CIITYIVRPZZWNF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436108', cmiles='[H:11][c:2]1[c:3]([c:6]([c:5]([c:7]([c:4]1[H:13])[F:10])[H:14])[N:8]=[C:1]=[O:9])[H:12]', inchi_key='RIKWVZGZRYDACA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436109', cmiles='[H:10][c:1]1[c:2]([n:7][c:4]([c:3]([n:6]1)[C:5](=[O:8])[H:12])[Br:9])[H:11]', inchi_key='YEUFXMPHEYKKGP-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436110', cmiles='[H:16][c:1]1[c:2]([c:5]([c:6]([c:4]([c:3]1[O:13][C:10]([H:22])([H:23])[H:24])[O:12][H:26])[Br:15])[Br:14])[C@@:9]2([C:7]([C:8]([N:11]2[H:25])([H:19])[H:20])([H:17])[H:18])[H:21]', inchi_key='DDAXVRSQTZHKOA-LURJTMIESA-N'), OptimizationResult(type='optimization', record_id='18436111', cmiles='[H:16][c:1]1[c:2]([c:5]([c:6]([c:4]([c:3]1[O:13][C:10]([H:22])([H:23])[H:24])[O:12][H:26])[Br:15])[Br:14])[C@@:9]2([C:7]([C:8]([N:11]2[H:25])([H:19])[H:20])([H:17])[H:18])[H:21]', inchi_key='DDAXVRSQTZHKOA-LURJTMIESA-N'), OptimizationResult(type='optimization', record_id='18436112', cmiles='[H:22][c:1]1[c:3]([n:14][c:4]([c:2]([c:5]1/[C:12](=[N:15]/[N:16]([H:29])[c:6]2[c:7]([c:9]([c:11]([c:10]([c:8]2[F:18])[F:20])[Br:21])[F:19])[F:17])/[C:13]([H:26])([H:27])[H:28])[H:23])[H:25])[H:24]', inchi_key='XFLWODKPIYJCHF-CGOBSMCZSA-N'), OptimizationResult(type='optimization', record_id='18436113', cmiles='[H:22][c:1]1[c:3]([n:14][c:4]([c:2]([c:5]1/[C:12](=[N:15]/[N:16]([H:29])[c:6]2[c:7]([c:9]([c:11]([c:10]([c:8]2[F:18])[F:20])[Br:21])[F:19])[F:17])/[C:13]([H:26])([H:27])[H:28])[H:23])[H:25])[H:24]', inchi_key='XFLWODKPIYJCHF-CGOBSMCZSA-N'), OptimizationResult(type='optimization', record_id='18436114', cmiles='[H:22][c:1]1[c:3]([n:14][c:4]([c:2]([c:5]1/[C:12](=[N:15]/[N:16]([H:29])[c:6]2[c:7]([c:9]([c:11]([c:10]([c:8]2[F:18])[F:20])[Br:21])[F:19])[F:17])/[C:13]([H:26])([H:27])[H:28])[H:23])[H:25])[H:24]', inchi_key='XFLWODKPIYJCHF-CGOBSMCZSA-N'), OptimizationResult(type='optimization', record_id='18436115', cmiles='[H:22][c:1]1[c:3]([n:14][c:4]([c:2]([c:5]1/[C:12](=[N:15]/[N:16]([H:29])[c:6]2[c:7]([c:9]([c:11]([c:10]([c:8]2[F:18])[F:20])[Br:21])[F:19])[F:17])/[C:13]([H:26])([H:27])[H:28])[H:23])[H:25])[H:24]', inchi_key='XFLWODKPIYJCHF-CGOBSMCZSA-N'), OptimizationResult(type='optimization', record_id='18436116', cmiles='[H:13][c:2]1[c:4]([n:10][c:3]([c:5]([n:11]1)[Br:12])[H:14])[C:8]2([C:6]([C:7]2([H:17])[H:18])([H:15])[H:16])[C:1]#[N:9]', inchi_key='QXESNBZJAZVLGG-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436117', cmiles='[H:13][c:2]1[c:4]([n:10][c:3]([c:5]([n:11]1)[Br:12])[H:14])[C:8]2([C:6]([C:7]2([H:17])[H:18])([H:15])[H:16])[C:1]#[N:9]', inchi_key='QXESNBZJAZVLGG-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436171', cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[Br:12])[H:16])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[H:14]', inchi_key='XCQACIIZCQFPRV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436172', cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[Br:12])[H:16])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[H:14]', inchi_key='XCQACIIZCQFPRV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436173', cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[Br:12])[H:16])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[H:14]', inchi_key='XCQACIIZCQFPRV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436174', cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[Br:12])[H:16])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[H:14]', inchi_key='XCQACIIZCQFPRV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436175', cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[Br:12])[H:16])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[H:14]', inchi_key='XCQACIIZCQFPRV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436176', cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[Br:12])[H:16])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[H:14]', inchi_key='XCQACIIZCQFPRV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436177', cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[Br:12])[H:16])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[H:14]', inchi_key='XCQACIIZCQFPRV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436178', cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[Br:12])[H:16])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[H:14]', inchi_key='XCQACIIZCQFPRV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436179', cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[Br:12])[H:16])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[H:14]', inchi_key='XCQACIIZCQFPRV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436180', cmiles='[H:12][c:1]1[c:2]([c:4]([s:10][c:3]1[C:7]([H:19])([H:20])[N:9]([H:23])[C:8]([H:21])([H:22])[C:6]([H:16])([H:17])[H:18])[C:5]([H:13])([H:14])[H:15])[Br:11]', inchi_key='JNLXJQWHQPUNIV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436181', cmiles='[H:12][c:1]1[c:2]([c:4]([s:10][c:3]1[C:7]([H:19])([H:20])[N:9]([H:23])[C:8]([H:21])([H:22])[C:6]([H:16])([H:17])[H:18])[C:5]([H:13])([H:14])[H:15])[Br:11]', inchi_key='JNLXJQWHQPUNIV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436182', cmiles='[H:12][c:1]1[c:2]([c:4]([s:10][c:3]1[C:7]([H:19])([H:20])[N:9]([H:23])[C:8]([H:21])([H:22])[C:6]([H:16])([H:17])[H:18])[C:5]([H:13])([H:14])[H:15])[Br:11]', inchi_key='JNLXJQWHQPUNIV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436183', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[F:14])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[H:18])[Br:15])[H:17]', inchi_key='DIFRVPYRUGWIHY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436184', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[F:14])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[H:18])[Br:15])[H:17]', inchi_key='DIFRVPYRUGWIHY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436185', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[F:14])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[H:18])[Br:15])[H:17]', inchi_key='DIFRVPYRUGWIHY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436186', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[F:14])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[H:18])[Br:15])[H:17]', inchi_key='DIFRVPYRUGWIHY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436187', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[F:14])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[H:18])[Br:15])[H:17]', inchi_key='DIFRVPYRUGWIHY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436188', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[F:14])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[H:18])[Br:15])[H:17]', inchi_key='DIFRVPYRUGWIHY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436189', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[F:14])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[H:18])[Br:15])[H:17]', inchi_key='DIFRVPYRUGWIHY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436190', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[F:14])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[H:18])[Br:15])[H:17]', inchi_key='DIFRVPYRUGWIHY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436191', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[F:14])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[H:18])[Br:15])[H:17]', inchi_key='DIFRVPYRUGWIHY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436192', cmiles='[H:12][C:4]([H:13])([H:14])[n:8]1[n:6][c:1]([c:2]([n:7]1)[Br:11])[C:3](=[O:9])[O:10][C:5]([H:15])([H:16])[H:17]', inchi_key='BSHWJBSHZPLXDB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436193', cmiles='[H:12][C:4]([H:13])([H:14])[n:8]1[n:6][c:1]([c:2]([n:7]1)[Br:11])[C:3](=[O:9])[O:10][C:5]([H:15])([H:16])[H:17]', inchi_key='BSHWJBSHZPLXDB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436194', cmiles='[H:15][c:1]1[c:2]([c:8]([c:3]([c:5]2[c:7]1[n:12]([c:4]([c:6]2[C@@:11]3([C:9]([C:10]([N:13]3[H:25])([H:21])[H:22])([H:19])[H:20])[H:23])[H:18])[H:24])[H:17])[Br:14])[H:16]', inchi_key='ZODLFYXQNIKEFB-NSHDSACASA-N'), OptimizationResult(type='optimization', record_id='18436195', cmiles='[H:15][c:1]1[c:2]([c:8]([c:3]([c:5]2[c:7]1[n:12]([c:4]([c:6]2[C@@:11]3([C:9]([C:10]([N:13]3[H:25])([H:21])[H:22])([H:19])[H:20])[H:23])[H:18])[H:24])[H:17])[Br:14])[H:16]', inchi_key='ZODLFYXQNIKEFB-NSHDSACASA-N'), OptimizationResult(type='optimization', record_id='18436196', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436197', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436198', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436199', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436200', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436201', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436202', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436203', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436204', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436205', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436206', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436207', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436208', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436209', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436210', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436211', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436212', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436221', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436231', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436232', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436233', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436234', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436235', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436236', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436237', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436268', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436275', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436276', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436277', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436278', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436279', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436280', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436281', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436282', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436283', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436284', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436285', cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBSA-N'), OptimizationResult(type='optimization', record_id='18436286', cmiles='[H:17][c:1]1[c:4]([c:2]([c:6]([c:3]([c:5]1[O:9][C:8]([Cl:14])([Cl:15])[Cl:16])[H:19])[F:10])[H:18])[C:7]([F:11])([F:12])[F:13]', inchi_key='YTXJJJNOCXPAHL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436287', cmiles='[H:17][c:1]1[c:4]([c:2]([c:6]([c:3]([c:5]1[O:9][C:8]([Cl:14])([Cl:15])[Cl:16])[H:19])[F:10])[H:18])[C:7]([F:11])([F:12])[F:13]', inchi_key='YTXJJJNOCXPAHL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436288', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436289', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436290', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436291', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436292', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436293', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436294', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436295', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436357', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436358', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436359', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436360', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436361', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436362', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436363', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436364', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436365', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436366', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436367', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436368', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436369', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436370', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436371', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436372', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436373', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436374', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436375', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436376', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436377', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436378', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436379', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436380', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436381', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436382', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436383', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436384', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436385', cmiles='[H:13][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:15])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[Cl:12])[H:16])[H:14]', inchi_key='OEHLAWFHUYIZSH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436386', cmiles='[H:13][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:15])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[Cl:12])[H:16])[H:14]', inchi_key='OEHLAWFHUYIZSH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436387', cmiles='[H:13][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:15])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[Cl:12])[H:16])[H:14]', inchi_key='OEHLAWFHUYIZSH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436388', cmiles='[H:13][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:15])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[Cl:12])[H:16])[H:14]', inchi_key='OEHLAWFHUYIZSH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436389', cmiles='[H:13][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:15])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[Cl:12])[H:16])[H:14]', inchi_key='OEHLAWFHUYIZSH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436390', cmiles='[H:13][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:15])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[Cl:12])[H:16])[H:14]', inchi_key='OEHLAWFHUYIZSH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436400', cmiles='[H:13][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:15])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[Cl:12])[H:16])[H:14]', inchi_key='OEHLAWFHUYIZSH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436401', cmiles='[H:21][c:1]1[c:2]([c:7]([c:6]2[c:4]([c:5]([n:17]([c:8]2[c:3]1[H:23])[H:32])[H:25])[H:24])[c:11]3[n:16][c:9]4[c:10]([n:18]3[H:33])[C:13]([C:14]([C:15]([N:19]([C:12]4=[O:20])[H:34])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[H:22]', inchi_key='IKSAUIFVBLFUGT-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436402', cmiles='[H:21][c:1]1[c:2]([c:7]([c:6]2[c:4]([c:5]([n:17]([c:8]2[c:3]1[H:23])[H:32])[H:25])[H:24])[c:11]3[n:16][c:9]4[c:10]([n:18]3[H:33])[C:13]([C:14]([C:15]([N:19]([C:12]4=[O:20])[H:34])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[H:22]', inchi_key='IKSAUIFVBLFUGT-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436403', cmiles='[H:21][c:1]1[c:2]([c:7]([c:6]2[c:4]([c:5]([n:17]([c:8]2[c:3]1[H:23])[H:32])[H:25])[H:24])[c:11]3[n:16][c:9]4[c:10]([n:18]3[H:33])[C:13]([C:14]([C:15]([N:19]([C:12]4=[O:20])[H:34])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[H:22]', inchi_key='IKSAUIFVBLFUGT-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436404', cmiles='[H:21][c:1]1[c:2]([c:7]([c:6]2[c:4]([c:5]([n:17]([c:8]2[c:3]1[H:23])[H:32])[H:25])[H:24])[c:11]3[n:16][c:9]4[c:10]([n:18]3[H:33])[C:13]([C:14]([C:15]([N:19]([C:12]4=[O:20])[H:34])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[H:22]', inchi_key='IKSAUIFVBLFUGT-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436405', cmiles='[H:10][c:1]1[c:2]([s:9][c:4]([c:3]1[C:5]([H:12])([H:13])[H:14])[C@:7]([H:18])([C:6]([H:15])([H:16])[H:17])[N:8]([H:19])[H:20])[H:11]', inchi_key='VYGBXFLXFUAKPN-LURJTMIESA-N'), OptimizationResult(type='optimization', record_id='18436406', cmiles='[H:10][c:1]1[c:2]([s:9][c:4]([c:3]1[C:5]([H:12])([H:13])[H:14])[C@:7]([H:18])([C:6]([H:15])([H:16])[H:17])[N:8]([H:19])[H:20])[H:11]', inchi_key='VYGBXFLXFUAKPN-LURJTMIESA-N'), OptimizationResult(type='optimization', record_id='18436407', cmiles='[H:18][c:1]1[c:2]([c:5]([c:11]([c:6]([c:3]1[H:20])[H:23])[N:15]([H:29])[C:13](=[O:16])[c:9]2[c:4]([c:7]([c:12]([c:10]([c:8]2[H:25])[C:14]([H:26])([H:27])[H:28])[Br:17])[H:24])[H:21])[H:22])[H:19]', inchi_key='DITUUIPFJXYABP-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436408', cmiles='[H:18][c:1]1[c:2]([c:5]([c:11]([c:6]([c:3]1[H:20])[H:23])[N:15]([H:29])[C:13](=[O:16])[c:9]2[c:4]([c:7]([c:12]([c:10]([c:8]2[H:25])[C:14]([H:26])([H:27])[H:28])[Br:17])[H:24])[H:21])[H:22])[H:19]', inchi_key='DITUUIPFJXYABP-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436409', cmiles='[H:25][c:3]1[c:4]([c:10]([c:14]([c:12]([c:7]1[H:29])[c:15]2[n:22][c:16]([o:24][n:23]2)/[C:18](=[C:17](\\\\[H:33])/[c:13]3[c:8]([c:5]([c:11]([c:6]([c:9]3[H:31])[H:28])[C:1]#[N:20])[H:27])[H:30])/[C:2]#[N:21])[C:19]([H:34])([H:35])[H:36])[H:32])[H:26]', inchi_key='GRIOEFJNPLMEJI-MHWRWJLKSA-N'), OptimizationResult(type='optimization', record_id='18436410', cmiles='[H:25][c:3]1[c:4]([c:10]([c:14]([c:12]([c:7]1[H:29])[c:15]2[n:22][c:16]([o:24][n:23]2)/[C:18](=[C:17](\\\\[H:33])/[c:13]3[c:8]([c:5]([c:11]([c:6]([c:9]3[H:31])[H:28])[C:1]#[N:20])[H:27])[H:30])/[C:2]#[N:21])[C:19]([H:34])([H:35])[H:36])[H:32])[H:26]', inchi_key='GRIOEFJNPLMEJI-MHWRWJLKSA-N'), OptimizationResult(type='optimization', record_id='18436411', cmiles='[H:25][c:3]1[c:4]([c:10]([c:14]([c:12]([c:7]1[H:29])[c:15]2[n:22][c:16]([o:24][n:23]2)/[C:18](=[C:17](\\\\[H:33])/[c:13]3[c:8]([c:5]([c:11]([c:6]([c:9]3[H:31])[H:28])[C:1]#[N:20])[H:27])[H:30])/[C:2]#[N:21])[C:19]([H:34])([H:35])[H:36])[H:32])[H:26]', inchi_key='GRIOEFJNPLMEJI-MHWRWJLKSA-N'), OptimizationResult(type='optimization', record_id='18436412', cmiles='[H:25][c:3]1[c:4]([c:10]([c:14]([c:12]([c:7]1[H:29])[c:15]2[n:22][c:16]([o:24][n:23]2)/[C:18](=[C:17](\\\\[H:33])/[c:13]3[c:8]([c:5]([c:11]([c:6]([c:9]3[H:31])[H:28])[C:1]#[N:20])[H:27])[H:30])/[C:2]#[N:21])[C:19]([H:34])([H:35])[H:36])[H:32])[H:26]', inchi_key='GRIOEFJNPLMEJI-MHWRWJLKSA-N'), OptimizationResult(type='optimization', record_id='18436444', cmiles='[H:25][c:3]1[c:4]([c:10]([c:14]([c:12]([c:7]1[H:29])[c:15]2[n:22][c:16]([o:24][n:23]2)/[C:18](=[C:17](\\\\[H:33])/[c:13]3[c:8]([c:5]([c:11]([c:6]([c:9]3[H:31])[H:28])[C:1]#[N:20])[H:27])[H:30])/[C:2]#[N:21])[C:19]([H:34])([H:35])[H:36])[H:32])[H:26]', inchi_key='GRIOEFJNPLMEJI-MHWRWJLKSA-N'), OptimizationResult(type='optimization', record_id='18436455', cmiles='[H:25][c:3]1[c:4]([c:10]([c:14]([c:12]([c:7]1[H:29])[c:15]2[n:22][c:16]([o:24][n:23]2)/[C:18](=[C:17](\\\\[H:33])/[c:13]3[c:8]([c:5]([c:11]([c:6]([c:9]3[H:31])[H:28])[C:1]#[N:20])[H:27])[H:30])/[C:2]#[N:21])[C:19]([H:34])([H:35])[H:36])[H:32])[H:26]', inchi_key='GRIOEFJNPLMEJI-MHWRWJLKSA-N'), OptimizationResult(type='optimization', record_id='18436456', cmiles='[H:25][c:3]1[c:4]([c:10]([c:14]([c:12]([c:7]1[H:29])[c:15]2[n:22][c:16]([o:24][n:23]2)/[C:18](=[C:17](\\\\[H:33])/[c:13]3[c:8]([c:5]([c:11]([c:6]([c:9]3[H:31])[H:28])[C:1]#[N:20])[H:27])[H:30])/[C:2]#[N:21])[C:19]([H:34])([H:35])[H:36])[H:32])[H:26]', inchi_key='GRIOEFJNPLMEJI-MHWRWJLKSA-N'), OptimizationResult(type='optimization', record_id='18436457', cmiles='[H:25][c:3]1[c:4]([c:10]([c:14]([c:12]([c:7]1[H:29])[c:15]2[n:22][c:16]([o:24][n:23]2)/[C:18](=[C:17](\\\\[H:33])/[c:13]3[c:8]([c:5]([c:11]([c:6]([c:9]3[H:31])[H:28])[C:1]#[N:20])[H:27])[H:30])/[C:2]#[N:21])[C:19]([H:34])([H:35])[H:36])[H:32])[H:26]', inchi_key='GRIOEFJNPLMEJI-MHWRWJLKSA-N'), OptimizationResult(type='optimization', record_id='18436458', cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436459', cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436460', cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436461', cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436462', cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436463', cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436464', cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436465', cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436466', cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436467', cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436468', cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436469', cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436470', cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436471', cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436492', cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436493', cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436494', cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436495', cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436496', cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436497', cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436498', cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436499', cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436500', cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436501', cmiles='[H:23][c:1]1[c:2]([c:7]([c:13]2[c:12]([c:6]1[H:28])[c:9]([c:5]([c:10]([c:15]2/[N:20]=[C:19](/[H:34])\\\\[c:18]3[c:16]([c:14]4[c:8]([c:3]([c:4]([c:11]([c:17]4[s:22]3)[H:33])[H:26])[H:25])[H:30])[O:21][H:35])[H:32])[H:27])[H:31])[H:29])[H:24]', inchi_key='CPRHXRCMHWXTBD-NDENLUEZSA-N'), OptimizationResult(type='optimization', record_id='18436502', cmiles='[H:23][c:1]1[c:2]([c:7]([c:13]2[c:12]([c:6]1[H:28])[c:9]([c:5]([c:10]([c:15]2/[N:20]=[C:19](/[H:34])\\\\[c:18]3[c:16]([c:14]4[c:8]([c:3]([c:4]([c:11]([c:17]4[s:22]3)[H:33])[H:26])[H:25])[H:30])[O:21][H:35])[H:32])[H:27])[H:31])[H:29])[H:24]', inchi_key='CPRHXRCMHWXTBD-NDENLUEZSA-N'), OptimizationResult(type='optimization', record_id='18436503', cmiles='[H:23][c:1]1[c:2]([c:7]([c:13]2[c:12]([c:6]1[H:28])[c:9]([c:5]([c:10]([c:15]2/[N:20]=[C:19](/[H:34])\\\\[c:18]3[c:16]([c:14]4[c:8]([c:3]([c:4]([c:11]([c:17]4[s:22]3)[H:33])[H:26])[H:25])[H:30])[O:21][H:35])[H:32])[H:27])[H:31])[H:29])[H:24]', inchi_key='CPRHXRCMHWXTBD-NDENLUEZSA-N'), OptimizationResult(type='optimization', record_id='18436504', cmiles='[H:23][c:1]1[c:2]([c:7]([c:13]2[c:12]([c:6]1[H:28])[c:9]([c:5]([c:10]([c:15]2/[N:20]=[C:19](/[H:34])\\\\[c:18]3[c:16]([c:14]4[c:8]([c:3]([c:4]([c:11]([c:17]4[s:22]3)[H:33])[H:26])[H:25])[H:30])[O:21][H:35])[H:32])[H:27])[H:31])[H:29])[H:24]', inchi_key='CPRHXRCMHWXTBD-NDENLUEZSA-N'), OptimizationResult(type='optimization', record_id='18436505', cmiles='[H:16][c:1]1[c:2]([c:4]([c:8]2[c:7]([c:3]1[H:18])[c:9]([c:5]([c:6]([c:10]2[O:15][H:28])[H:21])[H:20])[C@:13]3([C:11]([C:12]([N:14]3[H:27])([H:24])[H:25])([H:22])[H:23])[H:26])[H:19])[H:17]', inchi_key='IBUWXWPIMNTTOC-GFCCVEGCSA-N'), OptimizationResult(type='optimization', record_id='18436506', cmiles='[H:16][c:1]1[c:2]([c:4]([c:8]2[c:7]([c:3]1[H:18])[c:9]([c:5]([c:6]([c:10]2[O:15][H:28])[H:21])[H:20])[C@:13]3([C:11]([C:12]([N:14]3[H:27])([H:24])[H:25])([H:22])[H:23])[H:26])[H:19])[H:17]', inchi_key='IBUWXWPIMNTTOC-GFCCVEGCSA-N'), OptimizationResult(type='optimization', record_id='18436507', cmiles='[H:19][c:1]1[c:3]([c:7]([c:9]([n:12][c:5]1[H:23])[O:18][H:25])[c:11]2[n:15][c:10]([n:16][o:17]2)[c:8]3[c:4]([c:2]([c:6]([n:13][n:14]3)[H:24])[H:20])[H:22])[H:21]', inchi_key='DYAMNVSOIHCJKQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436551', cmiles='[H:19][c:1]1[c:3]([c:7]([c:9]([n:12][c:5]1[H:23])[O:18][H:25])[c:11]2[n:15][c:10]([n:16][o:17]2)[c:8]3[c:4]([c:2]([c:6]([n:13][n:14]3)[H:24])[H:20])[H:22])[H:21]', inchi_key='DYAMNVSOIHCJKQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436552', cmiles='[H:19][c:1]1[c:3]([c:7]([c:9]([n:12][c:5]1[H:23])[O:18][H:25])[c:11]2[n:15][c:10]([n:16][o:17]2)[c:8]3[c:4]([c:2]([c:6]([n:13][n:14]3)[H:24])[H:20])[H:22])[H:21]', inchi_key='DYAMNVSOIHCJKQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436553', cmiles='[H:19][c:1]1[c:3]([c:7]([c:9]([n:12][c:5]1[H:23])[O:18][H:25])[c:11]2[n:15][c:10]([n:16][o:17]2)[c:8]3[c:4]([c:2]([c:6]([n:13][n:14]3)[H:24])[H:20])[H:22])[H:21]', inchi_key='DYAMNVSOIHCJKQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436554', cmiles='[H:19][c:1]1[c:3]([c:7]([c:9]([n:12][c:5]1[H:23])[O:18][H:25])[c:11]2[n:15][c:10]([n:16][o:17]2)[c:8]3[c:4]([c:2]([c:6]([n:13][n:14]3)[H:24])[H:20])[H:22])[H:21]', inchi_key='DYAMNVSOIHCJKQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436555', cmiles='[H:19][c:1]1[c:3]([c:7]([c:9]([n:12][c:5]1[H:23])[O:18][H:25])[c:11]2[n:15][c:10]([n:16][o:17]2)[c:8]3[c:4]([c:2]([c:6]([n:13][n:14]3)[H:24])[H:20])[H:22])[H:21]', inchi_key='DYAMNVSOIHCJKQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436556', cmiles='[H:21][c:1]1[c:4]([c:10]([c:7]([c:11]([c:9]1/[N:14]=[N:13]/[c:8]2[c:2]([c:5]([c:12]([c:6]([c:3]2[H:23])[H:26])[S:20](=[O:15])(=[O:16])[O:18][H:29])[H:25])[H:22])[F:19])[H:27])[O:17][H:28])[H:24]', inchi_key='OPJPWEZOXWQOBK-CCEZHUSRSA-N'), OptimizationResult(type='optimization', record_id='18436599', cmiles='[H:21][c:1]1[c:4]([c:10]([c:7]([c:11]([c:9]1/[N:14]=[N:13]/[c:8]2[c:2]([c:5]([c:12]([c:6]([c:3]2[H:23])[H:26])[S:20](=[O:15])(=[O:16])[O:18][H:29])[H:25])[H:22])[F:19])[H:27])[O:17][H:28])[H:24]', inchi_key='OPJPWEZOXWQOBK-CCEZHUSRSA-N'), OptimizationResult(type='optimization', record_id='18436600', cmiles='[H:21][c:1]1[c:4]([c:10]([c:7]([c:11]([c:9]1/[N:14]=[N:13]/[c:8]2[c:2]([c:5]([c:12]([c:6]([c:3]2[H:23])[H:26])[S:20](=[O:15])(=[O:16])[O:18][H:29])[H:25])[H:22])[F:19])[H:27])[O:17][H:28])[H:24]', inchi_key='OPJPWEZOXWQOBK-CCEZHUSRSA-N'), OptimizationResult(type='optimization', record_id='18436601', cmiles='[H:21][c:1]1[c:4]([c:10]([c:7]([c:11]([c:9]1/[N:14]=[N:13]/[c:8]2[c:2]([c:5]([c:12]([c:6]([c:3]2[H:23])[H:26])[S:20](=[O:15])(=[O:16])[O:18][H:29])[H:25])[H:22])[F:19])[H:27])[O:17][H:28])[H:24]', inchi_key='OPJPWEZOXWQOBK-CCEZHUSRSA-N'), OptimizationResult(type='optimization', record_id='18436640', cmiles='[H:13][c:1]1[c:3]([c:4]([c:2]([c:5]([c:6]1[Br:12])[Cl:11])[H:14])[O:9][H:15])[C:7](=[O:8])[O:10][H:16]', inchi_key='XUKLAPBPFXGIOW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436641', cmiles='[H:13][c:1]1[c:3]([c:4]([c:2]([c:5]([c:6]1[Br:12])[Cl:11])[H:14])[O:9][H:15])[C:7](=[O:8])[O:10][H:16]', inchi_key='XUKLAPBPFXGIOW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436642', cmiles='[H:13][c:1]1[c:3]([c:4]([c:2]([c:5]([c:6]1[Br:12])[Cl:11])[H:14])[O:9][H:15])[C:7](=[O:8])[O:10][H:16]', inchi_key='XUKLAPBPFXGIOW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436643', cmiles='[H:13][c:1]1[c:2]([c:5]([c:6]([c:3]([c:4]1[C@:9]2([C:7]([C:8]([N:10]2[H:21])([H:18])[H:19])([H:16])[H:17])[H:20])[H:15])[O:12][H:23])[O:11][H:22])[H:14]', inchi_key='SVBPIKHBDCLYRI-SSDOTTSWSA-N'), OptimizationResult(type='optimization', record_id='18436658', cmiles='[H:13][c:1]1[c:2]([c:5]([c:6]([c:3]([c:4]1[C@:9]2([C:7]([C:8]([N:10]2[H:21])([H:18])[H:19])([H:16])[H:17])[H:20])[H:15])[O:12][H:23])[O:11][H:22])[H:14]', inchi_key='SVBPIKHBDCLYRI-SSDOTTSWSA-N'), OptimizationResult(type='optimization', record_id='18436659', cmiles='[H:22][c:1]1[c:2]([c:6]([c:8]([c:7]([c:3]1[H:24])[O:21][C:14]([H:30])([H:31])[H:32])[O:20][H:33])[c:12]2[n:17][c:11]([n:18][o:19]2)[c:9]3[c:4]([c:5]([c:10]([n:16][n:15]3)[C:13]([H:27])([H:28])[H:29])[H:26])[H:25])[H:23]', inchi_key='QZFFIZVFDBDSNY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436660', cmiles='[H:22][c:1]1[c:2]([c:6]([c:8]([c:7]([c:3]1[H:24])[O:21][C:14]([H:30])([H:31])[H:32])[O:20][H:33])[c:12]2[n:17][c:11]([n:18][o:19]2)[c:9]3[c:4]([c:5]([c:10]([n:16][n:15]3)[C:13]([H:27])([H:28])[H:29])[H:26])[H:25])[H:23]', inchi_key='QZFFIZVFDBDSNY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436661', cmiles='[H:22][c:1]1[c:2]([c:6]([c:8]([c:7]([c:3]1[H:24])[O:21][C:14]([H:30])([H:31])[H:32])[O:20][H:33])[c:12]2[n:17][c:11]([n:18][o:19]2)[c:9]3[c:4]([c:5]([c:10]([n:16][n:15]3)[C:13]([H:27])([H:28])[H:29])[H:26])[H:25])[H:23]', inchi_key='QZFFIZVFDBDSNY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436662', cmiles='[H:22][c:1]1[c:2]([c:6]([c:8]([c:7]([c:3]1[H:24])[O:21][C:14]([H:30])([H:31])[H:32])[O:20][H:33])[c:12]2[n:17][c:11]([n:18][o:19]2)[c:9]3[c:4]([c:5]([c:10]([n:16][n:15]3)[C:13]([H:27])([H:28])[H:29])[H:26])[H:25])[H:23]', inchi_key='QZFFIZVFDBDSNY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436663', cmiles='[H:22][c:1]1[c:2]([c:6]([c:8]([c:7]([c:3]1[H:24])[O:21][C:14]([H:30])([H:31])[H:32])[O:20][H:33])[c:12]2[n:17][c:11]([n:18][o:19]2)[c:9]3[c:4]([c:5]([c:10]([n:16][n:15]3)[C:13]([H:27])([H:28])[H:29])[H:26])[H:25])[H:23]', inchi_key='QZFFIZVFDBDSNY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436664', cmiles='[H:22][c:1]1[c:2]([c:6]([c:8]([c:7]([c:3]1[H:24])[O:21][C:14]([H:30])([H:31])[H:32])[O:20][H:33])[c:12]2[n:17][c:11]([n:18][o:19]2)[c:9]3[c:4]([c:5]([c:10]([n:16][n:15]3)[C:13]([H:27])([H:28])[H:29])[H:26])[H:25])[H:23]', inchi_key='QZFFIZVFDBDSNY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436665', cmiles='[H:18][c:1]1[c:2]([c:4]([c:10]([c:5]([c:3]1[H:20])[H:22])[N:16]([H:29])[c:11]2[c:9]([c:6]([c:8]([c:7]([n:14]2)[H:24])/[C:12](=[N:15]/[O:17][H:30])/[H:25])[H:23])[C:13]([H:26])([H:27])[H:28])[H:21])[H:19]', inchi_key='PBGMASHRFXWOMR-OQLLNIDSSA-N'), OptimizationResult(type='optimization', record_id='18436666', cmiles='[H:18][c:1]1[c:2]([c:4]([c:10]([c:5]([c:3]1[H:20])[H:22])[N:16]([H:29])[c:11]2[c:9]([c:6]([c:8]([c:7]([n:14]2)[H:24])/[C:12](=[N:15]/[O:17][H:30])/[H:25])[H:23])[C:13]([H:26])([H:27])[H:28])[H:21])[H:19]', inchi_key='PBGMASHRFXWOMR-OQLLNIDSSA-N'), OptimizationResult(type='optimization', record_id='18436667', cmiles='[H:18][c:1]1[c:2]([c:4]([c:10]([c:5]([c:3]1[H:20])[H:22])[N:16]([H:29])[c:11]2[c:9]([c:6]([c:8]([c:7]([n:14]2)[H:24])/[C:12](=[N:15]/[O:17][H:30])/[H:25])[H:23])[C:13]([H:26])([H:27])[H:28])[H:21])[H:19]', inchi_key='PBGMASHRFXWOMR-OQLLNIDSSA-N'), OptimizationResult(type='optimization', record_id='18436668', cmiles='[H:18][c:1]1[c:2]([c:4]([c:10]([c:5]([c:3]1[H:20])[H:22])[N:16]([H:29])[c:11]2[c:9]([c:6]([c:8]([c:7]([n:14]2)[H:24])/[C:12](=[N:15]/[O:17][H:30])/[H:25])[H:23])[C:13]([H:26])([H:27])[H:28])[H:21])[H:19]', inchi_key='PBGMASHRFXWOMR-OQLLNIDSSA-N'), OptimizationResult(type='optimization', record_id='18436669', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436670', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436671', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436672', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436673', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436674', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436675', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436676', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436677', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436678', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436679', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436680', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436681', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436720', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436751', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436752', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436753', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436754', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436755', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436756', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436757', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436758', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436759', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436760', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436761', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436762', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436763', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436764', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436765', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436766', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436767', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436768', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436769', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436770', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436771', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436772', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436773', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436774', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436775', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436776', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436777', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436778', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436779', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436780', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436781', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436782', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436792', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436793', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436794', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436795', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436796', cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMSA-N'), OptimizationResult(type='optimization', record_id='18436797', cmiles='[H:10][c:1]1[c:3]([c:4]([n:7][c:2]([n:6]1)[H:11])[Cl:9])[C:5]([H:12])([H:13])[O:8][H:14]', inchi_key='UJIZLQSZQFWIGA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436822', cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])/[C:7](=[N:8]\\\\[O:9][H:16])/[Cl:11])[F:10])[H:15])[H:13]', inchi_key='RYFCDAXBGQWNIC-JXMROGBWSA-N'), OptimizationResult(type='optimization', record_id='18436823', cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])/[C:7](=[N:8]\\\\[O:9][H:16])/[Cl:11])[F:10])[H:15])[H:13]', inchi_key='RYFCDAXBGQWNIC-JXMROGBWSA-N'), OptimizationResult(type='optimization', record_id='18436824', cmiles='[H:16][c:1]1[c:3]([c:7]([c:4]([c:2]([c:6]1[C:11]([H:24])([H:25])[n:13]2[c:9]([c:5]([c:8]([n:12]2)[C:10]([H:21])([H:22])[H:23])[H:20])[N:14]([H:26])[H:27])[H:17])[H:19])[Cl:15])[H:18]', inchi_key='FPZRXCCZKYDEIB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436825', cmiles='[H:16][c:1]1[c:3]([c:7]([c:4]([c:2]([c:6]1[C:11]([H:24])([H:25])[n:13]2[c:9]([c:5]([c:8]([n:12]2)[C:10]([H:21])([H:22])[H:23])[H:20])[N:14]([H:26])[H:27])[H:17])[H:19])[Cl:15])[H:18]', inchi_key='FPZRXCCZKYDEIB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436826', cmiles='[H:16][c:1]1[c:3]([c:7]([c:4]([c:2]([c:6]1[C:11]([H:24])([H:25])[n:13]2[c:9]([c:5]([c:8]([n:12]2)[C:10]([H:21])([H:22])[H:23])[H:20])[N:14]([H:26])[H:27])[H:17])[H:19])[Cl:15])[H:18]', inchi_key='FPZRXCCZKYDEIB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436827', cmiles='[H:16][c:2]1[c:3]([c:7]([c:4]([c:5]([c:6]1[N+:12](=[O:14])[O-:13])[C@:9]([H:21])([C:8]([H:19])([H:20])[C:1]#[N:10])[N:11]([H:22])[H:23])[H:18])[F:15])[H:17]', inchi_key='RZEPURGUSJVXOG-QMMMGPOBSA-N'), OptimizationResult(type='optimization', record_id='18436828', cmiles='[H:16][c:2]1[c:3]([c:7]([c:4]([c:5]([c:6]1[N+:12](=[O:14])[O-:13])[C@:9]([H:21])([C:8]([H:19])([H:20])[C:1]#[N:10])[N:11]([H:22])[H:23])[H:18])[F:15])[H:17]', inchi_key='RZEPURGUSJVXOG-QMMMGPOBSA-N'), OptimizationResult(type='optimization', record_id='18436829', cmiles='[H:16][c:2]1[c:3]([c:7]([c:4]([c:5]([c:6]1[N+:12](=[O:14])[O-:13])[C@:9]([H:21])([C:8]([H:19])([H:20])[C:1]#[N:10])[N:11]([H:22])[H:23])[H:18])[F:15])[H:17]', inchi_key='RZEPURGUSJVXOG-QMMMGPOBSA-N'), OptimizationResult(type='optimization', record_id='18436830', cmiles='[H:16][c:2]1[c:3]([c:7]([c:4]([c:5]([c:6]1[N+:12](=[O:14])[O-:13])[C@:9]([H:21])([C:8]([H:19])([H:20])[C:1]#[N:10])[N:11]([H:22])[H:23])[H:18])[F:15])[H:17]', inchi_key='RZEPURGUSJVXOG-QMMMGPOBSA-N'), OptimizationResult(type='optimization', record_id='18436831', cmiles='[H:16][c:2]1[c:3]([c:7]([c:4]([c:5]([c:6]1[N+:12](=[O:14])[O-:13])[C@:9]([H:21])([C:8]([H:19])([H:20])[C:1]#[N:10])[N:11]([H:22])[H:23])[H:18])[F:15])[H:17]', inchi_key='RZEPURGUSJVXOG-QMMMGPOBSA-N'), OptimizationResult(type='optimization', record_id='18436832', cmiles='[H:23][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:25])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[Cl:21])[H:26])[H:24]', inchi_key='LVMOXJLXIJUWFE-VCHYOVAHSA-N'), OptimizationResult(type='optimization', record_id='18436833', cmiles='[H:23][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:25])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[Cl:21])[H:26])[H:24]', inchi_key='LVMOXJLXIJUWFE-VCHYOVAHSA-N'), OptimizationResult(type='optimization', record_id='18436834', cmiles='[H:23][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:25])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[Cl:21])[H:26])[H:24]', inchi_key='LVMOXJLXIJUWFE-VCHYOVAHSA-N'), OptimizationResult(type='optimization', record_id='18436835', cmiles='[H:23][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:25])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[Cl:21])[H:26])[H:24]', inchi_key='LVMOXJLXIJUWFE-VCHYOVAHSA-N'), OptimizationResult(type='optimization', record_id='18436836', cmiles='[H:23][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:25])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[Cl:21])[H:26])[H:24]', inchi_key='LVMOXJLXIJUWFE-VCHYOVAHSA-N'), OptimizationResult(type='optimization', record_id='18436837', cmiles='[H:23][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:25])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[Cl:21])[H:26])[H:24]', inchi_key='LVMOXJLXIJUWFE-VCHYOVAHSA-N'), OptimizationResult(type='optimization', record_id='18436838', cmiles='[H:23][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:25])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[Cl:21])[H:26])[H:24]', inchi_key='LVMOXJLXIJUWFE-VCHYOVAHSA-N'), OptimizationResult(type='optimization', record_id='18436851', cmiles='[H:23][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:25])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[Cl:21])[H:26])[H:24]', inchi_key='LVMOXJLXIJUWFE-VCHYOVAHSA-N'), OptimizationResult(type='optimization', record_id='18436852', cmiles='[H:23][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:25])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[Cl:21])[H:26])[H:24]', inchi_key='LVMOXJLXIJUWFE-VCHYOVAHSA-N'), OptimizationResult(type='optimization', record_id='18436853', cmiles='[H:23][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:25])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[Cl:21])[H:26])[H:24]', inchi_key='LVMOXJLXIJUWFE-VCHYOVAHSA-N'), OptimizationResult(type='optimization', record_id='18436854', cmiles='[H:13][c:1]1[c:2]([c:4]2=[N:10][C:8]([C:7](=[O:11])[N:9]=[c:5]2[c:6]([c:3]1[H:15])[Br:12])([H:16])[H:17])[H:14]', inchi_key='VDMHYBQHKYIROB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436855', cmiles='[H:13][c:1]1[c:2]([c:5]([c:6]([c:3]([c:4]1[C@@:10]([H:25])([C:8]([H:19])([H:20])[H:21])[N:11]([H:26])[H:27])[H:15])[O:12][C:9]([H:22])([H:23])[H:24])[C:7]([H:16])([H:17])[H:18])[H:14]', inchi_key='NABWFJJQFVDVDM-MRVPVSSYSA-N'), OptimizationResult(type='optimization', record_id='18436856', cmiles='[H:13][c:1]1[c:2]([c:5]([c:6]([c:3]([c:4]1[C@@:10]([H:25])([C:8]([H:19])([H:20])[H:21])[N:11]([H:26])[H:27])[H:15])[O:12][C:9]([H:22])([H:23])[H:24])[C:7]([H:16])([H:17])[H:18])[H:14]', inchi_key='NABWFJJQFVDVDM-MRVPVSSYSA-N'), OptimizationResult(type='optimization', record_id='18436857', cmiles='[H:19][c:1]1[c:2]([c:10]([c:8]([c:12]([c:7]1[H:25])[F:18])[H:26])/[N:16]=[N:15]/[c:9]2[c:3]([c:5]([c:11]([c:6]([c:4]2[H:22])[H:24])[N:17]([C:13]([H:27])([H:28])[H:29])[C:14]([H:30])([H:31])[H:32])[H:23])[H:21])[H:20]', inchi_key='QPSNWMWKJWYOMD-WUKNDPDISA-N'), OptimizationResult(type='optimization', record_id='18436858', cmiles='[H:19][c:1]1[c:2]([c:10]([c:8]([c:12]([c:7]1[H:25])[F:18])[H:26])/[N:16]=[N:15]/[c:9]2[c:3]([c:5]([c:11]([c:6]([c:4]2[H:22])[H:24])[N:17]([C:13]([H:27])([H:28])[H:29])[C:14]([H:30])([H:31])[H:32])[H:23])[H:21])[H:20]', inchi_key='QPSNWMWKJWYOMD-WUKNDPDISA-N'), OptimizationResult(type='optimization', record_id='18436859', cmiles='[H:23][c:1]1[c:4]([c:10]2[c:5]([c:2]([c:8]([n:18][c:12]2[c:11]([c:6]1[H:28])[C:15](=[O:22])[N:21]([H:36])/[N:19]=[C:14]/3\\\\[c:13]4[c:7]([c:3]([c:9]([n:20]4[C:17]([C:16]3([H:32])[H:33])([H:34])[H:35])[H:31])[H:25])[H:29])[H:30])[H:24])[H:27])[H:26]', inchi_key='WCWGLCBRKCABPQ-RGEXLXHISA-N'), OptimizationResult(type='optimization', record_id='18436860', cmiles='[H:23][c:1]1[c:4]([c:10]2[c:5]([c:2]([c:8]([n:18][c:12]2[c:11]([c:6]1[H:28])[C:15](=[O:22])[N:21]([H:36])/[N:19]=[C:14]/3\\\\[c:13]4[c:7]([c:3]([c:9]([n:20]4[C:17]([C:16]3([H:32])[H:33])([H:34])[H:35])[H:31])[H:25])[H:29])[H:30])[H:24])[H:27])[H:26]', inchi_key='WCWGLCBRKCABPQ-RGEXLXHISA-N'), OptimizationResult(type='optimization', record_id='18436861', cmiles='[H:23][c:1]1[c:4]([c:10]2[c:5]([c:2]([c:8]([n:18][c:12]2[c:11]([c:6]1[H:28])[C:15](=[O:22])[N:21]([H:36])/[N:19]=[C:14]/3\\\\[c:13]4[c:7]([c:3]([c:9]([n:20]4[C:17]([C:16]3([H:32])[H:33])([H:34])[H:35])[H:31])[H:25])[H:29])[H:30])[H:24])[H:27])[H:26]', inchi_key='WCWGLCBRKCABPQ-RGEXLXHISA-N'), OptimizationResult(type='optimization', record_id='18436862', cmiles='[H:23][c:1]1[c:4]([c:10]2[c:5]([c:2]([c:8]([n:18][c:12]2[c:11]([c:6]1[H:28])[C:15](=[O:22])[N:21]([H:36])/[N:19]=[C:14]/3\\\\[c:13]4[c:7]([c:3]([c:9]([n:20]4[C:17]([C:16]3([H:32])[H:33])([H:34])[H:35])[H:31])[H:25])[H:29])[H:30])[H:24])[H:27])[H:26]', inchi_key='WCWGLCBRKCABPQ-RGEXLXHISA-N'), OptimizationResult(type='optimization', record_id='18436863', cmiles='[H:25][c:1]1[c:2]([c:4]([c:11]2[c:7]([c:3]1[H:27])[C:13](=[N:16][S:23]2(=[O:19])=[O:20])[N:18]([H:34])/[N:17]=[C:14](\\\\[H:31])/[c:8]3[c:5]([c:9]4[c:10]([c:6]([c:12]3[Cl:24])[H:30])[O:22][C:15]([O:21]4)([H:32])[H:33])[H:29])[H:28])[H:26]', inchi_key='DOIFOSSUBQGSCQ-REZTVBANSA-N'), OptimizationResult(type='optimization', record_id='18436864', cmiles='[H:25][c:1]1[c:2]([c:4]([c:11]2[c:7]([c:3]1[H:27])[C:13](=[N:16][S:23]2(=[O:19])=[O:20])[N:18]([H:34])/[N:17]=[C:14](\\\\[H:31])/[c:8]3[c:5]([c:9]4[c:10]([c:6]([c:12]3[Cl:24])[H:30])[O:22][C:15]([O:21]4)([H:32])[H:33])[H:29])[H:28])[H:26]', inchi_key='DOIFOSSUBQGSCQ-REZTVBANSA-N'), OptimizationResult(type='optimization', record_id='18436865', cmiles='[H:25][c:1]1[c:2]([c:4]([c:11]2[c:7]([c:3]1[H:27])[C:13](=[N:16][S:23]2(=[O:19])=[O:20])[N:18]([H:34])/[N:17]=[C:14](\\\\[H:31])/[c:8]3[c:5]([c:9]4[c:10]([c:6]([c:12]3[Cl:24])[H:30])[O:22][C:15]([O:21]4)([H:32])[H:33])[H:29])[H:28])[H:26]', inchi_key='DOIFOSSUBQGSCQ-REZTVBANSA-N'), OptimizationResult(type='optimization', record_id='18436866', cmiles='[H:25][c:1]1[c:2]([c:4]([c:11]2[c:7]([c:3]1[H:27])[C:13](=[N:16][S:23]2(=[O:19])=[O:20])[N:18]([H:34])/[N:17]=[C:14](\\\\[H:31])/[c:8]3[c:5]([c:9]4[c:10]([c:6]([c:12]3[Cl:24])[H:30])[O:22][C:15]([O:21]4)([H:32])[H:33])[H:29])[H:28])[H:26]', inchi_key='DOIFOSSUBQGSCQ-REZTVBANSA-N'), OptimizationResult(type='optimization', record_id='18436867', cmiles='[H:25][c:1]1[c:2]([c:4]([c:11]2[c:7]([c:3]1[H:27])[C:13](=[N:16][S:23]2(=[O:19])=[O:20])[N:18]([H:34])/[N:17]=[C:14](\\\\[H:31])/[c:8]3[c:5]([c:9]4[c:10]([c:6]([c:12]3[Cl:24])[H:30])[O:22][C:15]([O:21]4)([H:32])[H:33])[H:29])[H:28])[H:26]', inchi_key='DOIFOSSUBQGSCQ-REZTVBANSA-N'), OptimizationResult(type='optimization', record_id='18436868', cmiles='[H:25][c:1]1[c:2]([c:4]([c:11]2[c:7]([c:3]1[H:27])[C:13](=[N:16][S:23]2(=[O:19])=[O:20])[N:18]([H:34])/[N:17]=[C:14](\\\\[H:31])/[c:8]3[c:5]([c:9]4[c:10]([c:6]([c:12]3[Cl:24])[H:30])[O:22][C:15]([O:21]4)([H:32])[H:33])[H:29])[H:28])[H:26]', inchi_key='DOIFOSSUBQGSCQ-REZTVBANSA-N'), OptimizationResult(type='optimization', record_id='18436869', cmiles='[H:25][c:1]1[c:2]([c:4]([c:11]2[c:7]([c:3]1[H:27])[C:13](=[N:16][S:23]2(=[O:19])=[O:20])[N:18]([H:34])/[N:17]=[C:14](\\\\[H:31])/[c:8]3[c:5]([c:9]4[c:10]([c:6]([c:12]3[Cl:24])[H:30])[O:22][C:15]([O:21]4)([H:32])[H:33])[H:29])[H:28])[H:26]', inchi_key='DOIFOSSUBQGSCQ-REZTVBANSA-N'), OptimizationResult(type='optimization', record_id='18436870', cmiles='[H:25][c:1]1[c:2]([c:4]([c:11]2[c:7]([c:3]1[H:27])[C:13](=[N:16][S:23]2(=[O:19])=[O:20])[N:18]([H:34])/[N:17]=[C:14](\\\\[H:31])/[c:8]3[c:5]([c:9]4[c:10]([c:6]([c:12]3[Cl:24])[H:30])[O:22][C:15]([O:21]4)([H:32])[H:33])[H:29])[H:28])[H:26]', inchi_key='DOIFOSSUBQGSCQ-REZTVBANSA-N'), OptimizationResult(type='optimization', record_id='18436871', cmiles='[H:25][c:1]1[c:2]([c:4]([c:11]2[c:7]([c:3]1[H:27])[C:13](=[N:16][S:23]2(=[O:19])=[O:20])[N:18]([H:34])/[N:17]=[C:14](\\\\[H:31])/[c:8]3[c:5]([c:9]4[c:10]([c:6]([c:12]3[Cl:24])[H:30])[O:22][C:15]([O:21]4)([H:32])[H:33])[H:29])[H:28])[H:26]', inchi_key='DOIFOSSUBQGSCQ-REZTVBANSA-N'), OptimizationResult(type='optimization', record_id='18436872', cmiles='[H:25][c:1]1[c:2]([c:4]([c:11]2[c:7]([c:3]1[H:27])[C:13](=[N:16][S:23]2(=[O:19])=[O:20])[N:18]([H:34])/[N:17]=[C:14](\\\\[H:31])/[c:8]3[c:5]([c:9]4[c:10]([c:6]([c:12]3[Cl:24])[H:30])[O:22][C:15]([O:21]4)([H:32])[H:33])[H:29])[H:28])[H:26]', inchi_key='DOIFOSSUBQGSCQ-REZTVBANSA-N'), OptimizationResult(type='optimization', record_id='18436873', cmiles='[H:25][c:1]1[c:2]([c:4]([c:11]2[c:7]([c:3]1[H:27])[C:13](=[N:16][S:23]2(=[O:19])=[O:20])[N:18]([H:34])/[N:17]=[C:14](\\\\[H:31])/[c:8]3[c:5]([c:9]4[c:10]([c:6]([c:12]3[Cl:24])[H:30])[O:22][C:15]([O:21]4)([H:32])[H:33])[H:29])[H:28])[H:26]', inchi_key='DOIFOSSUBQGSCQ-REZTVBANSA-N'), OptimizationResult(type='optimization', record_id='18436874', cmiles='[H:25][c:1]1[c:2]([c:4]([c:11]2[c:7]([c:3]1[H:27])[C:13](=[N:16][S:23]2(=[O:19])=[O:20])[N:18]([H:34])/[N:17]=[C:14](\\\\[H:31])/[c:8]3[c:5]([c:9]4[c:10]([c:6]([c:12]3[Cl:24])[H:30])[O:22][C:15]([O:21]4)([H:32])[H:33])[H:29])[H:28])[H:26]', inchi_key='DOIFOSSUBQGSCQ-REZTVBANSA-N'), OptimizationResult(type='optimization', record_id='18436875', cmiles='[H:25][c:1]1[c:2]([c:4]([c:11]2[c:7]([c:3]1[H:27])[C:13](=[N:16][S:23]2(=[O:19])=[O:20])[N:18]([H:34])/[N:17]=[C:14](\\\\[H:31])/[c:8]3[c:5]([c:9]4[c:10]([c:6]([c:12]3[Cl:24])[H:30])[O:22][C:15]([O:21]4)([H:32])[H:33])[H:29])[H:28])[H:26]', inchi_key='DOIFOSSUBQGSCQ-REZTVBANSA-N'), OptimizationResult(type='optimization', record_id='18436876', cmiles='[H:12][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:14])[Br:11])[H:15])/[C:7](=[N:8]/[O:10][H:18])/[N:9]([H:16])[H:17])[H:13]', inchi_key='NQFJSTMFTXNUKP-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436913', cmiles='[H:12][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:14])[Br:11])[H:15])/[C:7](=[N:8]/[O:10][H:18])/[N:9]([H:16])[H:17])[H:13]', inchi_key='NQFJSTMFTXNUKP-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436925', cmiles='[H:12][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:14])[Br:11])[H:15])/[C:7](=[N:8]/[O:10][H:18])/[N:9]([H:16])[H:17])[H:13]', inchi_key='NQFJSTMFTXNUKP-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436926', cmiles='[H:12][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:14])[Br:11])[H:15])/[C:7](=[N:8]/[O:10][H:18])/[N:9]([H:16])[H:17])[H:13]', inchi_key='NQFJSTMFTXNUKP-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436927', cmiles='[H:15][c:1]1[c:2]([c:8]2[c:5]([c:3]([c:7]1[C:10]([H:19])([H:20])[H:21])[H:17])[c:6]([c:4]([n:12]2[H:22])[H:18])/[C:9](=[N:11]\\\\[O:14][H:25])/[N:13]([H:23])[H:24])[H:16]', inchi_key='UCJXABGGKWKYDB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436928', cmiles='[H:15][c:1]1[c:2]([c:8]2[c:5]([c:3]([c:7]1[C:10]([H:19])([H:20])[H:21])[H:17])[c:6]([c:4]([n:12]2[H:22])[H:18])/[C:9](=[N:11]\\\\[O:14][H:25])/[N:13]([H:23])[H:24])[H:16]', inchi_key='UCJXABGGKWKYDB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436929', cmiles='[H:16][c:1]1[c:5]([c:4]2[c:6]([c:3]([n:12]([c:7]2[c:2]([n:11]1)[H:17])[H:22])[H:18])[C:8](=[O:13])[C:10]([H:19])([H:20])[H:21])[C:9](=[O:14])[O:15][H:23]', inchi_key='RORAOHDOEDEVOG-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436930', cmiles='[H:16][c:1]1[c:5]([c:4]2[c:6]([c:3]([n:12]([c:7]2[c:2]([n:11]1)[H:17])[H:22])[H:18])[C:8](=[O:13])[C:10]([H:19])([H:20])[H:21])[C:9](=[O:14])[O:15][H:23]', inchi_key='RORAOHDOEDEVOG-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436931', cmiles='[H:16][c:1]1[c:5]([c:4]2[c:6]([c:3]([n:12]([c:7]2[c:2]([n:11]1)[H:17])[H:22])[H:18])[C:8](=[O:13])[C:10]([H:19])([H:20])[H:21])[C:9](=[O:14])[O:15][H:23]', inchi_key='RORAOHDOEDEVOG-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436932', cmiles='[H:11][C:1]1([C:2]([C:8]2([C:3]([C:6]([O:10][C:7]([C:4]2([H:17])[H:18])([H:23])[H:24])([H:21])[H:22])([H:15])[H:16])[N:9]([C:5]1([H:19])[H:20])[H:25])([H:13])[H:14])[H:12]', inchi_key='FDDQZACIAJOJFY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436933', cmiles='[H:10][c:1]1[c:2]([c:3]([c:4]([s:7]1)[C:5]([H:11])([H:12])[N:6]([H:13])[H:14])[Br:9])[Br:8]', inchi_key='YPAVCOZPUQUNJR-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436934', cmiles='[H:10][c:1]1[c:2]([c:3]([c:4]([s:7]1)[C:5]([H:11])([H:12])[N:6]([H:13])[H:14])[Br:9])[Br:8]', inchi_key='YPAVCOZPUQUNJR-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436935', cmiles='[H:22][c:1]1[c:2]([c:5]([c:9]2[c:8]([c:4]1[H:25])[c:6]([c:3]([c:7]([c:10]2/[C:14](=[N:19]/[N:20]([H:33])[c:13]3[n:17][c:12]([c:11]([n:16][n:18]3)[C:15]([H:30])([H:31])[H:32])[O:21][H:34])/[H:29])[H:28])[H:24])[H:27])[H:26])[H:23]', inchi_key='DTYIQBVCFUETEK-CXUHLZMHSA-N'), OptimizationResult(type='optimization', record_id='18436936', cmiles='[H:22][c:1]1[c:2]([c:5]([c:9]2[c:8]([c:4]1[H:25])[c:6]([c:3]([c:7]([c:10]2/[C:14](=[N:19]/[N:20]([H:33])[c:13]3[n:17][c:12]([c:11]([n:16][n:18]3)[C:15]([H:30])([H:31])[H:32])[O:21][H:34])/[H:29])[H:28])[H:24])[H:27])[H:26])[H:23]', inchi_key='DTYIQBVCFUETEK-CXUHLZMHSA-N'), OptimizationResult(type='optimization', record_id='18436937', cmiles='[H:22][c:1]1[c:2]([c:5]([c:9]2[c:8]([c:4]1[H:25])[c:6]([c:3]([c:7]([c:10]2/[C:14](=[N:19]/[N:20]([H:33])[c:13]3[n:17][c:12]([c:11]([n:16][n:18]3)[C:15]([H:30])([H:31])[H:32])[O:21][H:34])/[H:29])[H:28])[H:24])[H:27])[H:26])[H:23]', inchi_key='DTYIQBVCFUETEK-CXUHLZMHSA-N'), OptimizationResult(type='optimization', record_id='18436938', cmiles='[H:22][c:1]1[c:2]([c:5]([c:9]2[c:8]([c:4]1[H:25])[c:6]([c:3]([c:7]([c:10]2/[C:14](=[N:19]/[N:20]([H:33])[c:13]3[n:17][c:12]([c:11]([n:16][n:18]3)[C:15]([H:30])([H:31])[H:32])[O:21][H:34])/[H:29])[H:28])[H:24])[H:27])[H:26])[H:23]', inchi_key='DTYIQBVCFUETEK-CXUHLZMHSA-N'), OptimizationResult(type='optimization', record_id='18436939', cmiles='[H:22][c:1]1[c:2]([c:5]([c:9]2[c:8]([c:4]1[H:25])[c:6]([c:3]([c:7]([c:10]2/[C:14](=[N:19]/[N:20]([H:33])[c:13]3[n:17][c:12]([c:11]([n:16][n:18]3)[C:15]([H:30])([H:31])[H:32])[O:21][H:34])/[H:29])[H:28])[H:24])[H:27])[H:26])[H:23]', inchi_key='DTYIQBVCFUETEK-CXUHLZMHSA-N'), OptimizationResult(type='optimization', record_id='18436940', cmiles='[H:22][c:1]1[c:2]([c:5]([c:9]2[c:8]([c:4]1[H:25])[c:6]([c:3]([c:7]([c:10]2/[C:14](=[N:19]/[N:20]([H:33])[c:13]3[n:17][c:12]([c:11]([n:16][n:18]3)[C:15]([H:30])([H:31])[H:32])[O:21][H:34])/[H:29])[H:28])[H:24])[H:27])[H:26])[H:23]', inchi_key='DTYIQBVCFUETEK-CXUHLZMHSA-N'), OptimizationResult(type='optimization', record_id='18436981', cmiles='[H:22][c:1]1[c:2]([c:5]([c:9]2[c:8]([c:4]1[H:25])[c:6]([c:3]([c:7]([c:10]2/[C:14](=[N:19]/[N:20]([H:33])[c:13]3[n:17][c:12]([c:11]([n:16][n:18]3)[C:15]([H:30])([H:31])[H:32])[O:21][H:34])/[H:29])[H:28])[H:24])[H:27])[H:26])[H:23]', inchi_key='DTYIQBVCFUETEK-CXUHLZMHSA-N'), OptimizationResult(type='optimization', record_id='18436982', cmiles='[H:22][c:1]1[c:2]([c:5]([c:9]2[c:8]([c:4]1[H:25])[c:6]([c:3]([c:7]([c:10]2/[C:14](=[N:19]/[N:20]([H:33])[c:13]3[n:17][c:12]([c:11]([n:16][n:18]3)[C:15]([H:30])([H:31])[H:32])[O:21][H:34])/[H:29])[H:28])[H:24])[H:27])[H:26])[H:23]', inchi_key='DTYIQBVCFUETEK-CXUHLZMHSA-N'), OptimizationResult(type='optimization', record_id='18436983', cmiles='[H:22][c:1]1[c:2]([c:5]([c:9]2[c:8]([c:4]1[H:25])[c:6]([c:3]([c:7]([c:10]2/[C:14](=[N:19]/[N:20]([H:33])[c:13]3[n:17][c:12]([c:11]([n:16][n:18]3)[C:15]([H:30])([H:31])[H:32])[O:21][H:34])/[H:29])[H:28])[H:24])[H:27])[H:26])[H:23]', inchi_key='DTYIQBVCFUETEK-CXUHLZMHSA-N'), OptimizationResult(type='optimization', record_id='18436984', cmiles='[H:22][c:1]1[c:2]([c:5]([c:9]2[c:8]([c:4]1[H:25])[c:6]([c:3]([c:7]([c:10]2/[C:14](=[N:19]/[N:20]([H:33])[c:13]3[n:17][c:12]([c:11]([n:16][n:18]3)[C:15]([H:30])([H:31])[H:32])[O:21][H:34])/[H:29])[H:28])[H:24])[H:27])[H:26])[H:23]', inchi_key='DTYIQBVCFUETEK-CXUHLZMHSA-N'), OptimizationResult(type='optimization', record_id='18436985', cmiles='[H:22][c:1]1[c:2]([c:5]([c:9]2[c:8]([c:4]1[H:25])[c:6]([c:3]([c:7]([c:10]2/[C:14](=[N:19]/[N:20]([H:33])[c:13]3[n:17][c:12]([c:11]([n:16][n:18]3)[C:15]([H:30])([H:31])[H:32])[O:21][H:34])/[H:29])[H:28])[H:24])[H:27])[H:26])[H:23]', inchi_key='DTYIQBVCFUETEK-CXUHLZMHSA-N'), OptimizationResult(type='optimization', record_id='18436986', cmiles='[H:22][c:1]1[c:2]([c:5]([c:9]2[c:8]([c:4]1[H:25])[c:6]([c:3]([c:7]([c:10]2/[C:14](=[N:19]/[N:20]([H:33])[c:13]3[n:17][c:12]([c:11]([n:16][n:18]3)[C:15]([H:30])([H:31])[H:32])[O:21][H:34])/[H:29])[H:28])[H:24])[H:27])[H:26])[H:23]', inchi_key='DTYIQBVCFUETEK-CXUHLZMHSA-N'), OptimizationResult(type='optimization', record_id='18436987', cmiles='[H:13][c:1]1[c:2]([c:4]([c:5]([c:6]([c:3]1[H:15])[Cl:12])[O:11][H:22])[C@@:9]2([C:7]([C:8]([N:10]2[H:21])([H:18])[H:19])([H:16])[H:17])[H:20])[H:14]', inchi_key='JNCICMMNTSICJI-QMMMGPOBSA-N'), OptimizationResult(type='optimization', record_id='18436988', cmiles='[H:13][c:1]1[c:2]([c:4]([c:5]([c:6]([c:3]1[H:15])[Cl:12])[O:11][H:22])[C@@:9]2([C:7]([C:8]([N:10]2[H:21])([H:18])[H:19])([H:16])[H:17])[H:20])[H:14]', inchi_key='JNCICMMNTSICJI-QMMMGPOBSA-N'), OptimizationResult(type='optimization', record_id='18436989', cmiles='[H:15][c:1]1[c:2]([c:5]2[c:6]([c:4]([n:12]([c:8]2[c:7]([c:3]1[H:17])[C:10]([H:19])([H:20])[H:21])[H:22])[H:18])/[C:9](=[N:11]/[O:14][H:25])/[N:13]([H:23])[H:24])[H:16]', inchi_key='MIJSLUJEXXBJIR-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18436990', cmiles='[H:15][c:1]1[c:2]([c:5]2[c:6]([c:4]([n:12]([c:8]2[c:7]([c:3]1[H:17])[C:10]([H:19])([H:20])[H:21])[H:22])[H:18])/[C:9](=[N:11]/[O:14][H:25])/[N:13]([H:23])[H:24])[H:16]', inchi_key='MIJSLUJEXXBJIR-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437022', cmiles='[H:15][c:1]1[c:2]([c:5]2[c:6]([c:4]([n:12]([c:8]2[c:7]([c:3]1[H:17])[C:10]([H:19])([H:20])[H:21])[H:22])[H:18])/[C:9](=[N:11]/[O:14][H:25])/[N:13]([H:23])[H:24])[H:16]', inchi_key='MIJSLUJEXXBJIR-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437023', cmiles='[H:20][c:1]1[c:2]([c:4]([c:9]([c:5]([c:3]1[H:22])[H:24])/[C:13](=[C:14](/[H:29])\\\\[S:17](=[O:15])(=[O:16])[c:10]2[c:6]([c:7]([c:11]([c:12]([c:8]2[H:27])[Cl:19])[Cl:18])[H:26])[H:25])/[H:28])[H:23])[H:21]', inchi_key='DORJFJJMBYRUAP-HJWRWDBZSA-N'), OptimizationResult(type='optimization', record_id='18437024', cmiles='[H:20][c:1]1[c:2]([c:4]([c:9]([c:5]([c:3]1[H:22])[H:24])/[C:13](=[C:14](/[H:29])\\\\[S:17](=[O:15])(=[O:16])[c:10]2[c:6]([c:7]([c:11]([c:12]([c:8]2[H:27])[Cl:19])[Cl:18])[H:26])[H:25])/[H:28])[H:23])[H:21]', inchi_key='DORJFJJMBYRUAP-HJWRWDBZSA-N'), OptimizationResult(type='optimization', record_id='18437025', cmiles='[H:20][c:1]1[c:2]([c:4]([c:9]([c:5]([c:3]1[H:22])[H:24])/[C:13](=[C:14](/[H:29])\\\\[S:17](=[O:15])(=[O:16])[c:10]2[c:6]([c:7]([c:11]([c:12]([c:8]2[H:27])[Cl:19])[Cl:18])[H:26])[H:25])/[H:28])[H:23])[H:21]', inchi_key='DORJFJJMBYRUAP-HJWRWDBZSA-N'), OptimizationResult(type='optimization', record_id='18437026', cmiles='[H:20][c:1]1[c:2]([c:4]([c:9]([c:5]([c:3]1[H:22])[H:24])/[C:13](=[C:14](/[H:29])\\\\[S:17](=[O:15])(=[O:16])[c:10]2[c:6]([c:7]([c:11]([c:12]([c:8]2[H:27])[Cl:19])[Cl:18])[H:26])[H:25])/[H:28])[H:23])[H:21]', inchi_key='DORJFJJMBYRUAP-HJWRWDBZSA-N'), OptimizationResult(type='optimization', record_id='18437027', cmiles='[H:20][c:1]1[c:2]([c:4]([c:9]([c:5]([c:3]1[H:22])[H:24])/[C:13](=[C:14](/[H:29])\\\\[S:17](=[O:15])(=[O:16])[c:10]2[c:6]([c:7]([c:11]([c:12]([c:8]2[H:27])[Cl:19])[Cl:18])[H:26])[H:25])/[H:28])[H:23])[H:21]', inchi_key='DORJFJJMBYRUAP-HJWRWDBZSA-N'), OptimizationResult(type='optimization', record_id='18437028', cmiles='[H:20][c:1]1[c:2]([c:4]([c:9]([c:5]([c:3]1[H:22])[H:24])/[C:13](=[C:14](/[H:29])\\\\[S:17](=[O:15])(=[O:16])[c:10]2[c:6]([c:7]([c:11]([c:12]([c:8]2[H:27])[Cl:19])[Cl:18])[H:26])[H:25])/[H:28])[H:23])[H:21]', inchi_key='DORJFJJMBYRUAP-HJWRWDBZSA-N'), OptimizationResult(type='optimization', record_id='18437029', cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[F:12])[H:16])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[H:14]', inchi_key='MOSPBYILTXWKJK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437030', cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[F:12])[H:16])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[H:14]', inchi_key='MOSPBYILTXWKJK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437031', cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[F:12])[H:16])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[H:14]', inchi_key='MOSPBYILTXWKJK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437032', cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[F:12])[H:16])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[H:14]', inchi_key='MOSPBYILTXWKJK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437033', cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[F:12])[H:16])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[H:14]', inchi_key='MOSPBYILTXWKJK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437034', cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[F:12])[H:16])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[H:14]', inchi_key='MOSPBYILTXWKJK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437035', cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[F:12])[H:16])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[H:14]', inchi_key='MOSPBYILTXWKJK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437036', cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[F:12])[H:16])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[H:14]', inchi_key='MOSPBYILTXWKJK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437037', cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[F:12])[H:16])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[H:14]', inchi_key='MOSPBYILTXWKJK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437038', cmiles='[H:13][c:1]1[c:2]([c:5]([c:6]([c:3]([c:4]1/[C:7](=[N:9]\\\\[O:10][H:19])/[C:8]([H:16])([H:17])[H:18])[H:15])[Cl:12])[Cl:11])[H:14]', inchi_key='LMETXBMWXOYVAN-WZUFQYTHSA-N'), OptimizationResult(type='optimization', record_id='18437039', cmiles='[H:13][c:1]1[c:2]([c:5]([c:6]([c:3]([c:4]1/[C:7](=[N:9]\\\\[O:10][H:19])/[C:8]([H:16])([H:17])[H:18])[H:15])[Cl:12])[Cl:11])[H:14]', inchi_key='LMETXBMWXOYVAN-WZUFQYTHSA-N'), OptimizationResult(type='optimization', record_id='18437040', cmiles='[H:14][c:1]1[c:3]([c:6]([c:5]([c:2]([c:4]1[Cl:11])[H:15])[Cl:12])[Cl:13])[C@:9]2([C:7]([C:8]([N:10]2[H:21])([H:18])[H:19])([H:16])[H:17])[H:20]', inchi_key='MGLJOZGMHGICQD-MRVPVSSYSA-N'), OptimizationResult(type='optimization', record_id='18437041', cmiles='[H:14][c:1]1[c:3]([c:6]([c:5]([c:2]([c:4]1[Cl:11])[H:15])[Cl:12])[Cl:13])[C@:9]2([C:7]([C:8]([N:10]2[H:21])([H:18])[H:19])([H:16])[H:17])[H:20]', inchi_key='MGLJOZGMHGICQD-MRVPVSSYSA-N'), OptimizationResult(type='optimization', record_id='18437042', cmiles='[H:24][c:1]1[c:2]([c:8]([c:3]([c:5]2[c:6]1[n:18][c:9]([c:4]([c:7]2[O:22][H:43])[H:27])[C:17]([H:41])([H:42])[N:20]3[C:12]([C:16]([C:13]3([H:34])[H:35])([H:40])[N:19]4[C:10]([C:14]([O:21][C:15]([C:11]4([H:30])[H:31])([H:38])[H:39])([H:36])[H:37])([H:28])[H:29])([H:32])[H:33])[H:26])[F:23])[H:25]', inchi_key='ANJWYEGMSWEJCC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437043', cmiles='[H:24][c:1]1[c:2]([c:8]([c:3]([c:5]2[c:6]1[n:18][c:9]([c:4]([c:7]2[O:22][H:43])[H:27])[C:17]([H:41])([H:42])[N:20]3[C:12]([C:16]([C:13]3([H:34])[H:35])([H:40])[N:19]4[C:10]([C:14]([O:21][C:15]([C:11]4([H:30])[H:31])([H:38])[H:39])([H:36])[H:37])([H:28])[H:29])([H:32])[H:33])[H:26])[F:23])[H:25]', inchi_key='ANJWYEGMSWEJCC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437044', cmiles='[H:24][c:1]1[c:2]([c:8]([c:3]([c:5]2[c:6]1[n:18][c:9]([c:4]([c:7]2[O:22][H:43])[H:27])[C:17]([H:41])([H:42])[N:20]3[C:12]([C:16]([C:13]3([H:34])[H:35])([H:40])[N:19]4[C:10]([C:14]([O:21][C:15]([C:11]4([H:30])[H:31])([H:38])[H:39])([H:36])[H:37])([H:28])[H:29])([H:32])[H:33])[H:26])[F:23])[H:25]', inchi_key='ANJWYEGMSWEJCC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437045', cmiles='[H:24][c:1]1[c:2]([c:8]([c:3]([c:5]2[c:6]1[n:18][c:9]([c:4]([c:7]2[O:22][H:43])[H:27])[C:17]([H:41])([H:42])[N:20]3[C:12]([C:16]([C:13]3([H:34])[H:35])([H:40])[N:19]4[C:10]([C:14]([O:21][C:15]([C:11]4([H:30])[H:31])([H:38])[H:39])([H:36])[H:37])([H:28])[H:29])([H:32])[H:33])[H:26])[F:23])[H:25]', inchi_key='ANJWYEGMSWEJCC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437046', cmiles='[H:24][c:1]1[c:2]([c:8]([c:3]([c:5]2[c:6]1[n:18][c:9]([c:4]([c:7]2[O:22][H:43])[H:27])[C:17]([H:41])([H:42])[N:20]3[C:12]([C:16]([C:13]3([H:34])[H:35])([H:40])[N:19]4[C:10]([C:14]([O:21][C:15]([C:11]4([H:30])[H:31])([H:38])[H:39])([H:36])[H:37])([H:28])[H:29])([H:32])[H:33])[H:26])[F:23])[H:25]', inchi_key='ANJWYEGMSWEJCC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437047', cmiles='[H:24][c:1]1[c:2]([c:8]([c:3]([c:5]2[c:6]1[n:18][c:9]([c:4]([c:7]2[O:22][H:43])[H:27])[C:17]([H:41])([H:42])[N:20]3[C:12]([C:16]([C:13]3([H:34])[H:35])([H:40])[N:19]4[C:10]([C:14]([O:21][C:15]([C:11]4([H:30])[H:31])([H:38])[H:39])([H:36])[H:37])([H:28])[H:29])([H:32])[H:33])[H:26])[F:23])[H:25]', inchi_key='ANJWYEGMSWEJCC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437048', cmiles='[H:24][c:1]1[c:2]([c:8]([c:3]([c:5]2[c:6]1[n:18][c:9]([c:4]([c:7]2[O:22][H:43])[H:27])[C:17]([H:41])([H:42])[N:20]3[C:12]([C:16]([C:13]3([H:34])[H:35])([H:40])[N:19]4[C:10]([C:14]([O:21][C:15]([C:11]4([H:30])[H:31])([H:38])[H:39])([H:36])[H:37])([H:28])[H:29])([H:32])[H:33])[H:26])[F:23])[H:25]', inchi_key='ANJWYEGMSWEJCC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437049', cmiles='[H:24][c:1]1[c:2]([c:8]([c:3]([c:5]2[c:6]1[n:18][c:9]([c:4]([c:7]2[O:22][H:43])[H:27])[C:17]([H:41])([H:42])[N:20]3[C:12]([C:16]([C:13]3([H:34])[H:35])([H:40])[N:19]4[C:10]([C:14]([O:21][C:15]([C:11]4([H:30])[H:31])([H:38])[H:39])([H:36])[H:37])([H:28])[H:29])([H:32])[H:33])[H:26])[F:23])[H:25]', inchi_key='ANJWYEGMSWEJCC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437050', cmiles='[H:24][c:1]1[c:2]([c:8]([c:3]([c:5]2[c:6]1[n:18][c:9]([c:4]([c:7]2[O:22][H:43])[H:27])[C:17]([H:41])([H:42])[N:20]3[C:12]([C:16]([C:13]3([H:34])[H:35])([H:40])[N:19]4[C:10]([C:14]([O:21][C:15]([C:11]4([H:30])[H:31])([H:38])[H:39])([H:36])[H:37])([H:28])[H:29])([H:32])[H:33])[H:26])[F:23])[H:25]', inchi_key='ANJWYEGMSWEJCC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437051', cmiles='[H:24][c:1]1[c:2]([c:8]([c:3]([c:5]2[c:6]1[n:18][c:9]([c:4]([c:7]2[O:22][H:43])[H:27])[C:17]([H:41])([H:42])[N:20]3[C:12]([C:16]([C:13]3([H:34])[H:35])([H:40])[N:19]4[C:10]([C:14]([O:21][C:15]([C:11]4([H:30])[H:31])([H:38])[H:39])([H:36])[H:37])([H:28])[H:29])([H:32])[H:33])[H:26])[F:23])[H:25]', inchi_key='ANJWYEGMSWEJCC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437052', cmiles='[H:24][c:1]1[c:2]([c:8]([c:3]([c:5]2[c:6]1[n:18][c:9]([c:4]([c:7]2[O:22][H:43])[H:27])[C:17]([H:41])([H:42])[N:20]3[C:12]([C:16]([C:13]3([H:34])[H:35])([H:40])[N:19]4[C:10]([C:14]([O:21][C:15]([C:11]4([H:30])[H:31])([H:38])[H:39])([H:36])[H:37])([H:28])[H:29])([H:32])[H:33])[H:26])[F:23])[H:25]', inchi_key='ANJWYEGMSWEJCC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437053', cmiles='[H:13][C:1]1([C:3]([N:9]([C:4]([C:2]([C:7]1([H:25])[N:10]2[C:5]([C:8]([C:6]2([H:23])[H:24])([F:11])[F:12])([H:21])[H:22])([H:15])[H:16])([H:19])[H:20])[H:26])([H:17])[H:18])[H:14]', inchi_key='NMSGIIPUOLDNTO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437054', cmiles='[H:14][c:1]1[c:2]([c:5]([c:6]([c:3]([c:4]1[F:11])[C@@:9]2([C:7]([C:8]([N:10]2[H:21])([H:18])[H:19])([H:16])[H:17])[H:20])[F:13])[F:12])[H:15]', inchi_key='UNDSWNGCHFTYSL-ZETCQYMHSA-N'), OptimizationResult(type='optimization', record_id='18437055', cmiles='[H:14][c:1]1[c:2]([c:5]([c:6]([c:3]([c:4]1[F:11])[C@@:9]2([C:7]([C:8]([N:10]2[H:21])([H:18])[H:19])([H:16])[H:17])[H:20])[F:13])[F:12])[H:15]', inchi_key='UNDSWNGCHFTYSL-ZETCQYMHSA-N'), OptimizationResult(type='optimization', record_id='18437056', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437057', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437058', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437059', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437060', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437061', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437062', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437063', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437064', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437065', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437066', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437067', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437068', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437069', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437070', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437071', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437082', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437083', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437084', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437085', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437086', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437087', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437088', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437089', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437090', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437091', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437092', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437093', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437094', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437095', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437096', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437097', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437098', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437099', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437100', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437101', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437126', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437127', cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437128', cmiles='[H:10][c:1]1[c:2]([n:8]([c:3]([n:7]1)[H:12])[C:6]2([C:4]([N:9]([C:5]2([H:15])[H:16])[H:18])([H:13])[H:14])[H:17])[H:11]', inchi_key='VEMKUJOKEUNKTH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437129', cmiles='[H:12][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:14])[I:11])[H:15])[C@@:9]2([C:7]([C:8]([N:10]2[H:21])([H:18])[H:19])([H:16])[H:17])[H:20])[H:13]', inchi_key='WMRFCADQXFCHND-VIFPVBQESA-N'), OptimizationResult(type='optimization', record_id='18437130', cmiles='[H:12][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:14])[I:11])[H:15])[C@@:9]2([C:7]([C:8]([N:10]2[H:21])([H:18])[H:19])([H:16])[H:17])[H:20])[H:13]', inchi_key='WMRFCADQXFCHND-VIFPVBQESA-N'), OptimizationResult(type='optimization', record_id='18437131', cmiles='[H:16][C:2]1([C:3]([C:10]1([H:32])[C:12]([H:33])([H:34])[C:1](=[O:14])[N:13]2[C:6]([C:4]([C:11]3([C:5]([C:7]2([H:26])[H:27])([H:22])[H:23])[C:8]([O:15][C:9]3([H:30])[H:31])([H:28])[H:29])([H:20])[H:21])([H:24])[H:25])([H:18])[H:19])[H:17]', inchi_key='BLNCDPALJKNLFX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437132', cmiles='[H:16][C:2]1([C:3]([C:10]1([H:32])[C:12]([H:33])([H:34])[C:1](=[O:14])[N:13]2[C:6]([C:4]([C:11]3([C:5]([C:7]2([H:26])[H:27])([H:22])[H:23])[C:8]([O:15][C:9]3([H:30])[H:31])([H:28])[H:29])([H:20])[H:21])([H:24])[H:25])([H:18])[H:19])[H:17]', inchi_key='BLNCDPALJKNLFX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437133', cmiles='[H:16][C:2]1([C:3]([C:10]1([H:32])[C:12]([H:33])([H:34])[C:1](=[O:14])[N:13]2[C:6]([C:4]([C:11]3([C:5]([C:7]2([H:26])[H:27])([H:22])[H:23])[C:8]([O:15][C:9]3([H:30])[H:31])([H:28])[H:29])([H:20])[H:21])([H:24])[H:25])([H:18])[H:19])[H:17]', inchi_key='BLNCDPALJKNLFX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437134', cmiles='[H:16][C:2]1([C:3]([C:10]1([H:32])[C:12]([H:33])([H:34])[C:1](=[O:14])[N:13]2[C:6]([C:4]([C:11]3([C:5]([C:7]2([H:26])[H:27])([H:22])[H:23])[C:8]([O:15][C:9]3([H:30])[H:31])([H:28])[H:29])([H:20])[H:21])([H:24])[H:25])([H:18])[H:19])[H:17]', inchi_key='BLNCDPALJKNLFX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437135', cmiles='[H:10][C:1]1([C:5]([C:2]([N:7]1[H:20])([H:12])[H:13])([H:18])[N:8]2[C:3]([C:6]([C:4]2([H:16])[H:17])([H:19])[F:9])([H:14])[H:15])[H:11]', inchi_key='GOHCCEMRDKHTIF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437136', cmiles='[H:15][C:2]1([C:3]([C:7]2([C:4]([N:11]([C:5]2([H:21])[H:22])[C:10]([H:31])([H:32])[C:1](=[O:13])[N:12]([C:8]([H:25])([H:26])[H:27])[C:9]([H:28])([H:29])[H:30])([H:19])[H:20])[O:14][C:6]1([H:23])[H:24])([H:17])[H:18])[H:16]', inchi_key='XOEKARAHTORASC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437137', cmiles='[H:15][C:2]1([C:3]([C:7]2([C:4]([N:11]([C:5]2([H:21])[H:22])[C:10]([H:31])([H:32])[C:1](=[O:13])[N:12]([C:8]([H:25])([H:26])[H:27])[C:9]([H:28])([H:29])[H:30])([H:19])[H:20])[O:14][C:6]1([H:23])[H:24])([H:17])[H:18])[H:16]', inchi_key='XOEKARAHTORASC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437138', cmiles='[H:15][C:2]1([C:3]([C:7]2([C:4]([N:11]([C:5]2([H:21])[H:22])[C:10]([H:31])([H:32])[C:1](=[O:13])[N:12]([C:8]([H:25])([H:26])[H:27])[C:9]([H:28])([H:29])[H:30])([H:19])[H:20])[O:14][C:6]1([H:23])[H:24])([H:17])[H:18])[H:16]', inchi_key='XOEKARAHTORASC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437139', cmiles='[H:15][C:2]1([C:3]([C:7]2([C:4]([N:11]([C:5]2([H:21])[H:22])[C:10]([H:31])([H:32])[C:1](=[O:13])[N:12]([C:8]([H:25])([H:26])[H:27])[C:9]([H:28])([H:29])[H:30])([H:19])[H:20])[O:14][C:6]1([H:23])[H:24])([H:17])[H:18])[H:16]', inchi_key='XOEKARAHTORASC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437140', cmiles='[H:15][C:2]1([C:3]([C:7]2([C:4]([N:11]([C:5]2([H:21])[H:22])[C:10]([H:31])([H:32])[C:1](=[O:13])[N:12]([C:8]([H:25])([H:26])[H:27])[C:9]([H:28])([H:29])[H:30])([H:19])[H:20])[O:14][C:6]1([H:23])[H:24])([H:17])[H:18])[H:16]', inchi_key='XOEKARAHTORASC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437141', cmiles='[H:15][C:2]1([C:3]([C:7]2([C:4]([N:11]([C:5]2([H:21])[H:22])[C:10]([H:31])([H:32])[C:1](=[O:13])[N:12]([C:8]([H:25])([H:26])[H:27])[C:9]([H:28])([H:29])[H:30])([H:19])[H:20])[O:14][C:6]1([H:23])[H:24])([H:17])[H:18])[H:16]', inchi_key='XOEKARAHTORASC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437167', cmiles='[H:15][C:2]1([C:3]([C:7]2([C:4]([N:11]([C:5]2([H:21])[H:22])[C:10]([H:31])([H:32])[C:1](=[O:13])[N:12]([C:8]([H:25])([H:26])[H:27])[C:9]([H:28])([H:29])[H:30])([H:19])[H:20])[O:14][C:6]1([H:23])[H:24])([H:17])[H:18])[H:16]', inchi_key='XOEKARAHTORASC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437206', cmiles='[H:15][C:2]1([C:3]([C:7]2([C:4]([N:11]([C:5]2([H:21])[H:22])[C:10]([H:31])([H:32])[C:1](=[O:13])[N:12]([C:8]([H:25])([H:26])[H:27])[C:9]([H:28])([H:29])[H:30])([H:19])[H:20])[O:14][C:6]1([H:23])[H:24])([H:17])[H:18])[H:16]', inchi_key='XOEKARAHTORASC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437207', cmiles='[H:14][c:1]1[c:2]([c:4]([o:12][c:3]1[C@:8]2([C:7]([O:13][C:6]([C:5]([N:11]2[H:28])([H:15])[H:16])([H:17])[H:18])([H:19])[H:20])[H:21])[C:10]([H:25])([H:26])[H:27])[C:9]([H:22])([H:23])[H:24]', inchi_key='KDVIAPXOXUGEND-SECBINFHSA-N'), OptimizationResult(type='optimization', record_id='18437208', cmiles='[H:14][c:1]1[c:2]([c:4]([o:12][c:3]1[C@:8]2([C:7]([O:13][C:6]([C:5]([N:11]2[H:28])([H:15])[H:16])([H:17])[H:18])([H:19])[H:20])[H:21])[C:10]([H:25])([H:26])[H:27])[C:9]([H:22])([H:23])[H:24]', inchi_key='KDVIAPXOXUGEND-SECBINFHSA-N'), OptimizationResult(type='optimization', record_id='18437209', cmiles='[H:14][c:1]1[c:2]([c:4]([o:12][c:3]1[C@:8]2([C:7]([O:13][C:6]([C:5]([N:11]2[H:28])([H:15])[H:16])([H:17])[H:18])([H:19])[H:20])[H:21])[C:10]([H:25])([H:26])[H:27])[C:9]([H:22])([H:23])[H:24]', inchi_key='KDVIAPXOXUGEND-SECBINFHSA-N'), OptimizationResult(type='optimization', record_id='18437210', cmiles='[H:14][c:1]1[c:2]([c:4]([o:12][c:3]1[C@:8]2([C:7]([O:13][C:6]([C:5]([N:11]2[H:28])([H:15])[H:16])([H:17])[H:18])([H:19])[H:20])[H:21])[C:10]([H:25])([H:26])[H:27])[C:9]([H:22])([H:23])[H:24]', inchi_key='KDVIAPXOXUGEND-SECBINFHSA-N'), OptimizationResult(type='optimization', record_id='18437211', cmiles='[H:16][c:1]1[c:2]([c:4]([s:14][c:3]1[H:18])/[C:7](=[N:10]/[N:13]([H:22])[c:5]2[n:8][n:9][c:6]([n:11]2[N:12]([H:20])[H:21])[S:15][H:23])/[H:19])[H:17]', inchi_key='VXPKITKTEJYPNZ-RUDMXATFSA-N'), OptimizationResult(type='optimization', record_id='18437212', cmiles='[H:16][c:1]1[c:2]([c:4]([s:14][c:3]1[H:18])/[C:7](=[N:10]/[N:13]([H:22])[c:5]2[n:8][n:9][c:6]([n:11]2[N:12]([H:20])[H:21])[S:15][H:23])/[H:19])[H:17]', inchi_key='VXPKITKTEJYPNZ-RUDMXATFSA-N'), OptimizationResult(type='optimization', record_id='18437213', cmiles='[H:16][c:1]1[c:2]([c:4]([s:14][c:3]1[H:18])/[C:7](=[N:10]/[N:13]([H:22])[c:5]2[n:8][n:9][c:6]([n:11]2[N:12]([H:20])[H:21])[S:15][H:23])/[H:19])[H:17]', inchi_key='VXPKITKTEJYPNZ-RUDMXATFSA-N'), OptimizationResult(type='optimization', record_id='18437214', cmiles='[H:16][c:1]1[c:2]([c:4]([s:14][c:3]1[H:18])/[C:7](=[N:10]/[N:13]([H:22])[c:5]2[n:8][n:9][c:6]([n:11]2[N:12]([H:20])[H:21])[S:15][H:23])/[H:19])[H:17]', inchi_key='VXPKITKTEJYPNZ-RUDMXATFSA-N'), OptimizationResult(type='optimization', record_id='18437215', cmiles='[H:16][c:1]1[c:2]([c:4]([s:14][c:3]1[H:18])/[C:7](=[N:10]/[N:13]([H:22])[c:5]2[n:8][n:9][c:6]([n:11]2[N:12]([H:20])[H:21])[S:15][H:23])/[H:19])[H:17]', inchi_key='VXPKITKTEJYPNZ-RUDMXATFSA-N'), OptimizationResult(type='optimization', record_id='18437216', cmiles='[H:16][c:1]1[c:2]([c:4]([s:14][c:3]1[H:18])/[C:7](=[N:10]/[N:13]([H:22])[c:5]2[n:8][n:9][c:6]([n:11]2[N:12]([H:20])[H:21])[S:15][H:23])/[H:19])[H:17]', inchi_key='VXPKITKTEJYPNZ-RUDMXATFSA-N'), OptimizationResult(type='optimization', record_id='18437217', cmiles='[H:16][c:1]1[c:2]([c:4]([s:14][c:3]1[H:18])/[C:7](=[N:10]/[N:13]([H:22])[c:5]2[n:8][n:9][c:6]([n:11]2[N:12]([H:20])[H:21])[S:15][H:23])/[H:19])[H:17]', inchi_key='VXPKITKTEJYPNZ-RUDMXATFSA-N'), OptimizationResult(type='optimization', record_id='18437218', cmiles='[H:16][c:1]1[c:2]([c:4]([s:14][c:3]1[H:18])/[C:7](=[N:10]/[N:13]([H:22])[c:5]2[n:8][n:9][c:6]([n:11]2[N:12]([H:20])[H:21])[S:15][H:23])/[H:19])[H:17]', inchi_key='VXPKITKTEJYPNZ-RUDMXATFSA-N'), OptimizationResult(type='optimization', record_id='18437219', cmiles='[H:16][c:1]1[c:2]([c:4]([s:14][c:3]1[H:18])/[C:7](=[N:10]/[N:13]([H:22])[c:5]2[n:8][n:9][c:6]([n:11]2[N:12]([H:20])[H:21])[S:15][H:23])/[H:19])[H:17]', inchi_key='VXPKITKTEJYPNZ-RUDMXATFSA-N'), OptimizationResult(type='optimization', record_id='18437220', cmiles='[H:16][c:1]1[c:2]([c:4]([s:14][c:3]1[H:18])/[C:7](=[N:10]/[N:13]([H:22])[c:5]2[n:8][n:9][c:6]([n:11]2[N:12]([H:20])[H:21])[S:15][H:23])/[H:19])[H:17]', inchi_key='VXPKITKTEJYPNZ-RUDMXATFSA-N'), OptimizationResult(type='optimization', record_id='18437221', cmiles='[H:16][c:1]1[c:2]([c:4]([s:14][c:3]1[H:18])/[C:7](=[N:10]/[N:13]([H:22])[c:5]2[n:8][n:9][c:6]([n:11]2[N:12]([H:20])[H:21])[S:15][H:23])/[H:19])[H:17]', inchi_key='VXPKITKTEJYPNZ-RUDMXATFSA-N'), OptimizationResult(type='optimization', record_id='18437222', cmiles='[H:16][c:1]1[c:2]([c:4]([s:14][c:3]1[H:18])/[C:7](=[N:10]/[N:13]([H:22])[c:5]2[n:8][n:9][c:6]([n:11]2[N:12]([H:20])[H:21])[S:15][H:23])/[H:19])[H:17]', inchi_key='VXPKITKTEJYPNZ-RUDMXATFSA-N'), OptimizationResult(type='optimization', record_id='18437223', cmiles='[H:16][c:1]1[c:2]([c:4]([s:14][c:3]1[H:18])/[C:7](=[N:10]/[N:13]([H:22])[c:5]2[n:8][n:9][c:6]([n:11]2[N:12]([H:20])[H:21])[S:15][H:23])/[H:19])[H:17]', inchi_key='VXPKITKTEJYPNZ-RUDMXATFSA-N'), OptimizationResult(type='optimization', record_id='18437224', cmiles='[H:13][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[N:8]([H:18])[N:7]([H:16])[H:17])[N+:9](=[O:11])[O-:10])[H:15])[Cl:12])[H:14]', inchi_key='HMLXAWGHSCTGQJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437225', cmiles='[H:11][c:1]1[c:2]([c:4]([n:9]([c:3]1[H:13])[H:20])[C@:8]([H:19])([C:7]2([C:5]([C:6]2([H:16])[H:17])([H:14])[H:15])[H:18])[N:10]([H:21])[H:22])[H:12]', inchi_key='OREYKKYUIVFSPB-QMMMGPOBSA-N'), OptimizationResult(type='optimization', record_id='18437226', cmiles='[H:11][c:1]1[c:2]([c:4]([n:9]([c:3]1[H:13])[H:20])[C@:8]([H:19])([C:7]2([C:5]([C:6]2([H:16])[H:17])([H:14])[H:15])[H:18])[N:10]([H:21])[H:22])[H:12]', inchi_key='OREYKKYUIVFSPB-QMMMGPOBSA-N'), OptimizationResult(type='optimization', record_id='18437227', cmiles='[H:13][c:1]1[c:2]([c:4]([s:11][c:3]1[C:8]([H:23])([H:24])[N:10]([H:26])[C:9]([H:25])([C:6]([H:17])([H:18])[H:19])[C:7]([H:20])([H:21])[H:22])[C:5]([H:14])([H:15])[H:16])[Br:12]', inchi_key='FIIDQDRVAAZYHI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437228', cmiles='[H:13][c:1]1[c:2]([c:4]([s:11][c:3]1[C:8]([H:23])([H:24])[N:10]([H:26])[C:9]([H:25])([C:6]([H:17])([H:18])[H:19])[C:7]([H:20])([H:21])[H:22])[C:5]([H:14])([H:15])[H:16])[Br:12]', inchi_key='FIIDQDRVAAZYHI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437229', cmiles='[H:13][c:1]1[c:2]([c:4]([s:11][c:3]1[C:8]([H:23])([H:24])[N:10]([H:26])[C:9]([H:25])([C:6]([H:17])([H:18])[H:19])[C:7]([H:20])([H:21])[H:22])[C:5]([H:14])([H:15])[H:16])[Br:12]', inchi_key='FIIDQDRVAAZYHI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437230', cmiles='[H:13][c:1]1[c:2]([c:4]([s:11][c:3]1[C:8]([H:23])([H:24])[N:10]([H:26])[C:9]([H:25])([C:6]([H:17])([H:18])[H:19])[C:7]([H:20])([H:21])[H:22])[C:5]([H:14])([H:15])[H:16])[Br:12]', inchi_key='FIIDQDRVAAZYHI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437231', cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSSA-N'), OptimizationResult(type='optimization', record_id='18437232', cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSSA-N'), OptimizationResult(type='optimization', record_id='18437233', cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSSA-N'), OptimizationResult(type='optimization', record_id='18437234', cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSSA-N'), OptimizationResult(type='optimization', record_id='18437235', cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSSA-N'), OptimizationResult(type='optimization', record_id='18437236', cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSSA-N'), OptimizationResult(type='optimization', record_id='18437237', cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSSA-N'), OptimizationResult(type='optimization', record_id='18437238', cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSSA-N'), OptimizationResult(type='optimization', record_id='18437239', cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSSA-N'), OptimizationResult(type='optimization', record_id='18437240', cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSSA-N'), OptimizationResult(type='optimization', record_id='18437241', cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSSA-N'), OptimizationResult(type='optimization', record_id='18437242', cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSSA-N'), OptimizationResult(type='optimization', record_id='18437243', cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSSA-N'), OptimizationResult(type='optimization', record_id='18437244', cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSSA-N'), OptimizationResult(type='optimization', record_id='18437245', cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSSA-N'), OptimizationResult(type='optimization', record_id='18437246', cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSSA-N'), OptimizationResult(type='optimization', record_id='18437247', cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSSA-N'), OptimizationResult(type='optimization', record_id='18437268', cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSSA-N'), OptimizationResult(type='optimization', record_id='18437269', cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSSA-N'), OptimizationResult(type='optimization', record_id='18437270', cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSSA-N'), OptimizationResult(type='optimization', record_id='18437271', cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSSA-N'), OptimizationResult(type='optimization', record_id='18437272', cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSSA-N'), OptimizationResult(type='optimization', record_id='18437273', cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSSA-N'), OptimizationResult(type='optimization', record_id='18437274', cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSSA-N'), OptimizationResult(type='optimization', record_id='18437275', cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSSA-N'), OptimizationResult(type='optimization', record_id='18437276', cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSSA-N'), OptimizationResult(type='optimization', record_id='18437277', cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSSA-N'), OptimizationResult(type='optimization', record_id='18437278', cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSSA-N'), OptimizationResult(type='optimization', record_id='18437279', cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSSA-N'), OptimizationResult(type='optimization', record_id='18437291', cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSSA-N'), OptimizationResult(type='optimization', record_id='18437292', cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSSA-N'), OptimizationResult(type='optimization', record_id='18437293', cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSSA-N'), OptimizationResult(type='optimization', record_id='18437294', cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSSA-N'), OptimizationResult(type='optimization', record_id='18437295', cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSSA-N'), OptimizationResult(type='optimization', record_id='18437296', cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSSA-N'), OptimizationResult(type='optimization', record_id='18437297', cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSSA-N'), OptimizationResult(type='optimization', record_id='18437298', cmiles='[H:13][c:1]1[c:3]([c:2]([c:6]([c:4]([c:5]1[O:11][C:8]([H:18])([H:19])[H:20])[C:7]([H:15])([H:16])[H:17])[F:12])[H:14])[C:9]([H:21])([H:22])[N:10]([H:23])[H:24]', inchi_key='UQBKVZYULGGXHJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437339', cmiles='[H:13][c:1]1[c:3]([c:2]([c:6]([c:4]([c:5]1[O:11][C:8]([H:18])([H:19])[H:20])[C:7]([H:15])([H:16])[H:17])[F:12])[H:14])[C:9]([H:21])([H:22])[N:10]([H:23])[H:24]', inchi_key='UQBKVZYULGGXHJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437340', cmiles='[H:13][c:1]1[c:4]([c:2]([n:9][c:3]([c:5]1[Br:12])[H:15])[H:14])[C:6](=[O:11])[N:10]([H:21])[C:8]([H:19])([H:20])[C:7]([H:16])([H:17])[H:18]', inchi_key='LBNZQARQDQMTGO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437341', cmiles='[H:13][c:1]1[c:4]([c:2]([n:9][c:3]([c:5]1[Br:12])[H:15])[H:14])[C:6](=[O:11])[N:10]([H:21])[C:8]([H:19])([H:20])[C:7]([H:16])([H:17])[H:18]', inchi_key='LBNZQARQDQMTGO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437342', cmiles='[H:17][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:15])[Cl:16])[C:5](=[O:10])[N:9]2[C:7]([C:6]([C:8]([S:14]2(=[O:11])=[O:12])([H:22])[H:23])([H:18])[H:19])([H:20])[H:21]', inchi_key='XSKJDLFMMYGXFD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437343', cmiles='[H:17][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:15])[Cl:16])[C:5](=[O:10])[N:9]2[C:7]([C:6]([C:8]([S:14]2(=[O:11])=[O:12])([H:22])[H:23])([H:18])[H:19])([H:20])[H:21]', inchi_key='XSKJDLFMMYGXFD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437344', cmiles='[H:17][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:15])[Cl:16])[C:5](=[O:10])[N:9]2[C:7]([C:6]([C:8]([S:14]2(=[O:11])=[O:12])([H:22])[H:23])([H:18])[H:19])([H:20])[H:21]', inchi_key='XSKJDLFMMYGXFD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437345', cmiles='[H:17][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:15])[Cl:16])[C:5](=[O:10])[N:9]2[C:7]([C:6]([C:8]([S:14]2(=[O:11])=[O:12])([H:22])[H:23])([H:18])[H:19])([H:20])[H:21]', inchi_key='XSKJDLFMMYGXFD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437346', cmiles='[H:23][c:2]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:26])[H:30])/[C:16](=[C:17](/[C:1]#[N:19])\\\\[c:15]2[n:20][c:14]([n:21][o:22]2)[c:11]3[c:7]([c:3]([c:6]([c:10]([c:13]3[C:18]([H:33])([H:34])[H:35])[H:31])[H:27])[H:24])[H:28])/[H:32])[H:29])[H:25]', inchi_key='OCRARNMDEABFSL-PTNGSMBKSA-N'), OptimizationResult(type='optimization', record_id='18437347', cmiles='[H:23][c:2]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:26])[H:30])/[C:16](=[C:17](/[C:1]#[N:19])\\\\[c:15]2[n:20][c:14]([n:21][o:22]2)[c:11]3[c:7]([c:3]([c:6]([c:10]([c:13]3[C:18]([H:33])([H:34])[H:35])[H:31])[H:27])[H:24])[H:28])/[H:32])[H:29])[H:25]', inchi_key='OCRARNMDEABFSL-PTNGSMBKSA-N'), OptimizationResult(type='optimization', record_id='18437348', cmiles='[H:23][c:2]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:26])[H:30])/[C:16](=[C:17](/[C:1]#[N:19])\\\\[c:15]2[n:20][c:14]([n:21][o:22]2)[c:11]3[c:7]([c:3]([c:6]([c:10]([c:13]3[C:18]([H:33])([H:34])[H:35])[H:31])[H:27])[H:24])[H:28])/[H:32])[H:29])[H:25]', inchi_key='OCRARNMDEABFSL-PTNGSMBKSA-N'), OptimizationResult(type='optimization', record_id='18437349', cmiles='[H:23][c:2]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:26])[H:30])/[C:16](=[C:17](/[C:1]#[N:19])\\\\[c:15]2[n:20][c:14]([n:21][o:22]2)[c:11]3[c:7]([c:3]([c:6]([c:10]([c:13]3[C:18]([H:33])([H:34])[H:35])[H:31])[H:27])[H:24])[H:28])/[H:32])[H:29])[H:25]', inchi_key='OCRARNMDEABFSL-PTNGSMBKSA-N'), OptimizationResult(type='optimization', record_id='18437350', cmiles='[H:23][c:2]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:26])[H:30])/[C:16](=[C:17](/[C:1]#[N:19])\\\\[c:15]2[n:20][c:14]([n:21][o:22]2)[c:11]3[c:7]([c:3]([c:6]([c:10]([c:13]3[C:18]([H:33])([H:34])[H:35])[H:31])[H:27])[H:24])[H:28])/[H:32])[H:29])[H:25]', inchi_key='OCRARNMDEABFSL-PTNGSMBKSA-N'), OptimizationResult(type='optimization', record_id='18437351', cmiles='[H:23][c:2]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:26])[H:30])/[C:16](=[C:17](/[C:1]#[N:19])\\\\[c:15]2[n:20][c:14]([n:21][o:22]2)[c:11]3[c:7]([c:3]([c:6]([c:10]([c:13]3[C:18]([H:33])([H:34])[H:35])[H:31])[H:27])[H:24])[H:28])/[H:32])[H:29])[H:25]', inchi_key='OCRARNMDEABFSL-PTNGSMBKSA-N'), OptimizationResult(type='optimization', record_id='18437364', cmiles='[H:23][c:2]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:26])[H:30])/[C:16](=[C:17](/[C:1]#[N:19])\\\\[c:15]2[n:20][c:14]([n:21][o:22]2)[c:11]3[c:7]([c:3]([c:6]([c:10]([c:13]3[C:18]([H:33])([H:34])[H:35])[H:31])[H:27])[H:24])[H:28])/[H:32])[H:29])[H:25]', inchi_key='OCRARNMDEABFSL-PTNGSMBKSA-N'), OptimizationResult(type='optimization', record_id='18437374', cmiles='[H:23][c:2]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:26])[H:30])/[C:16](=[C:17](/[C:1]#[N:19])\\\\[c:15]2[n:20][c:14]([n:21][o:22]2)[c:11]3[c:7]([c:3]([c:6]([c:10]([c:13]3[C:18]([H:33])([H:34])[H:35])[H:31])[H:27])[H:24])[H:28])/[H:32])[H:29])[H:25]', inchi_key='OCRARNMDEABFSL-PTNGSMBKSA-N'), OptimizationResult(type='optimization', record_id='18437375', cmiles='[H:23][c:2]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:26])[H:30])/[C:16](=[C:17](/[C:1]#[N:19])\\\\[c:15]2[n:20][c:14]([n:21][o:22]2)[c:11]3[c:7]([c:3]([c:6]([c:10]([c:13]3[C:18]([H:33])([H:34])[H:35])[H:31])[H:27])[H:24])[H:28])/[H:32])[H:29])[H:25]', inchi_key='OCRARNMDEABFSL-PTNGSMBKSA-N'), OptimizationResult(type='optimization', record_id='18437376', cmiles='[H:23][c:2]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:26])[H:30])/[C:16](=[C:17](/[C:1]#[N:19])\\\\[c:15]2[n:20][c:14]([n:21][o:22]2)[c:11]3[c:7]([c:3]([c:6]([c:10]([c:13]3[C:18]([H:33])([H:34])[H:35])[H:31])[H:27])[H:24])[H:28])/[H:32])[H:29])[H:25]', inchi_key='OCRARNMDEABFSL-PTNGSMBKSA-N'), OptimizationResult(type='optimization', record_id='18437377', cmiles='[H:23][c:2]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:26])[H:30])/[C:16](=[C:17](/[C:1]#[N:19])\\\\[c:15]2[n:20][c:14]([n:21][o:22]2)[c:11]3[c:7]([c:3]([c:6]([c:10]([c:13]3[C:18]([H:33])([H:34])[H:35])[H:31])[H:27])[H:24])[H:28])/[H:32])[H:29])[H:25]', inchi_key='OCRARNMDEABFSL-PTNGSMBKSA-N'), OptimizationResult(type='optimization', record_id='18437378', cmiles='[H:23][c:2]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:26])[H:30])/[C:16](=[C:17](/[C:1]#[N:19])\\\\[c:15]2[n:20][c:14]([n:21][o:22]2)[c:11]3[c:7]([c:3]([c:6]([c:10]([c:13]3[C:18]([H:33])([H:34])[H:35])[H:31])[H:27])[H:24])[H:28])/[H:32])[H:29])[H:25]', inchi_key='OCRARNMDEABFSL-PTNGSMBKSA-N'), OptimizationResult(type='optimization', record_id='18437379', cmiles='[H:23][c:2]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:26])[H:30])/[C:16](=[C:17](/[C:1]#[N:19])\\\\[c:15]2[n:20][c:14]([n:21][o:22]2)[c:11]3[c:7]([c:3]([c:6]([c:10]([c:13]3[C:18]([H:33])([H:34])[H:35])[H:31])[H:27])[H:24])[H:28])/[H:32])[H:29])[H:25]', inchi_key='OCRARNMDEABFSL-PTNGSMBKSA-N'), OptimizationResult(type='optimization', record_id='18437380', cmiles='[H:23][c:2]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:26])[H:30])/[C:16](=[C:17](/[C:1]#[N:19])\\\\[c:15]2[n:20][c:14]([n:21][o:22]2)[c:11]3[c:7]([c:3]([c:6]([c:10]([c:13]3[C:18]([H:33])([H:34])[H:35])[H:31])[H:27])[H:24])[H:28])/[H:32])[H:29])[H:25]', inchi_key='OCRARNMDEABFSL-PTNGSMBKSA-N'), OptimizationResult(type='optimization', record_id='18437381', cmiles='[H:23][c:2]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:26])[H:30])/[C:16](=[C:17](/[C:1]#[N:19])\\\\[c:15]2[n:20][c:14]([n:21][o:22]2)[c:11]3[c:7]([c:3]([c:6]([c:10]([c:13]3[C:18]([H:33])([H:34])[H:35])[H:31])[H:27])[H:24])[H:28])/[H:32])[H:29])[H:25]', inchi_key='OCRARNMDEABFSL-PTNGSMBKSA-N'), OptimizationResult(type='optimization', record_id='18437382', cmiles='[H:11][c:1]1[c:2]([c:4]([n:8]([c:3]1[H:13])[C:5]([H:14])([H:15])[H:16])[C@:7]([H:19])([C:6]([H:17])([H:18])[F:10])[N:9]([H:20])[H:21])[H:12]', inchi_key='ZSPSWWKSAGYFJC-LURJTMIESA-N'), OptimizationResult(type='optimization', record_id='18437383', cmiles='[H:11][c:1]1[c:2]([c:4]([n:8]([c:3]1[H:13])[C:5]([H:14])([H:15])[H:16])[C@:7]([H:19])([C:6]([H:17])([H:18])[F:10])[N:9]([H:20])[H:21])[H:12]', inchi_key='ZSPSWWKSAGYFJC-LURJTMIESA-N'), OptimizationResult(type='optimization', record_id='18437384', cmiles='[H:22][c:1]1[c:2]([c:4]([c:12]2[c:11]([c:3]1[H:24])[c:5]([c:8]([c:15]([c:13]2/[C:17](=[N:19]/[c:14]3[c:6]([c:9]([c:16]([c:10]([c:7]3[H:28])[H:31])[Cl:21])[H:30])[H:27])/[H:32])[O:20][C:18]([H:33])([H:34])[H:35])[H:29])[H:26])[H:25])[H:23]', inchi_key='UIVJWYFCMFKTFX-UDWIEESQSA-N'), OptimizationResult(type='optimization', record_id='18437385', cmiles='[H:15][c:2]1[c:3]([c:6]([c:4]([c:7]([c:5]1[C:1]#[N:9])[N+:10](=[O:13])[O-:11])[H:17])[C:8](=[O:12])[O:14][H:18])[H:16]', inchi_key='JVPRJKPSKHSUDO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437386', cmiles='[H:15][c:2]1[c:3]([c:6]([c:4]([c:7]([c:5]1[C:1]#[N:9])[N+:10](=[O:13])[O-:11])[H:17])[C:8](=[O:12])[O:14][H:18])[H:16]', inchi_key='JVPRJKPSKHSUDO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437387', cmiles='[H:15][c:2]1[c:3]([c:6]([c:4]([c:7]([c:5]1[C:1]#[N:9])[N+:10](=[O:13])[O-:11])[H:17])[C:8](=[O:12])[O:14][H:18])[H:16]', inchi_key='JVPRJKPSKHSUDO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437388', cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:9]([c:4]1[H:24])[n:17][c:12]([s:21]2)[N:20]([H:34])/[N:18]=[C:13](/[H:27])\\\\[c:8]3[c:6]([c:7]([n:19]([c:11]3[C:14]([H:28])([H:29])[H:30])[C:15]([H:31])([H:32])[H:33])[C:1]#[N:16])[H:26])[H:25])[H:23]', inchi_key='NQBRBZWVNATWOT-MFOYZWKCSA-N'), OptimizationResult(type='optimization', record_id='18437389', cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:9]([c:4]1[H:24])[n:17][c:12]([s:21]2)[N:20]([H:34])/[N:18]=[C:13](/[H:27])\\\\[c:8]3[c:6]([c:7]([n:19]([c:11]3[C:14]([H:28])([H:29])[H:30])[C:15]([H:31])([H:32])[H:33])[C:1]#[N:16])[H:26])[H:25])[H:23]', inchi_key='NQBRBZWVNATWOT-MFOYZWKCSA-N'), OptimizationResult(type='optimization', record_id='18437390', cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:9]([c:4]1[H:24])[n:17][c:12]([s:21]2)[N:20]([H:34])/[N:18]=[C:13](/[H:27])\\\\[c:8]3[c:6]([c:7]([n:19]([c:11]3[C:14]([H:28])([H:29])[H:30])[C:15]([H:31])([H:32])[H:33])[C:1]#[N:16])[H:26])[H:25])[H:23]', inchi_key='NQBRBZWVNATWOT-MFOYZWKCSA-N'), OptimizationResult(type='optimization', record_id='18437391', cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:9]([c:4]1[H:24])[n:17][c:12]([s:21]2)[N:20]([H:34])/[N:18]=[C:13](/[H:27])\\\\[c:8]3[c:6]([c:7]([n:19]([c:11]3[C:14]([H:28])([H:29])[H:30])[C:15]([H:31])([H:32])[H:33])[C:1]#[N:16])[H:26])[H:25])[H:23]', inchi_key='NQBRBZWVNATWOT-MFOYZWKCSA-N'), OptimizationResult(type='optimization', record_id='18437392', cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:9]([c:4]1[H:24])[n:17][c:12]([s:21]2)[N:20]([H:34])/[N:18]=[C:13](/[H:27])\\\\[c:8]3[c:6]([c:7]([n:19]([c:11]3[C:14]([H:28])([H:29])[H:30])[C:15]([H:31])([H:32])[H:33])[C:1]#[N:16])[H:26])[H:25])[H:23]', inchi_key='NQBRBZWVNATWOT-MFOYZWKCSA-N'), OptimizationResult(type='optimization', record_id='18437393', cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:9]([c:4]1[H:24])[n:17][c:12]([s:21]2)[N:20]([H:34])/[N:18]=[C:13](/[H:27])\\\\[c:8]3[c:6]([c:7]([n:19]([c:11]3[C:14]([H:28])([H:29])[H:30])[C:15]([H:31])([H:32])[H:33])[C:1]#[N:16])[H:26])[H:25])[H:23]', inchi_key='NQBRBZWVNATWOT-MFOYZWKCSA-N'), OptimizationResult(type='optimization', record_id='18437394', cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:9]([c:4]1[H:24])[n:17][c:12]([s:21]2)[N:20]([H:34])/[N:18]=[C:13](/[H:27])\\\\[c:8]3[c:6]([c:7]([n:19]([c:11]3[C:14]([H:28])([H:29])[H:30])[C:15]([H:31])([H:32])[H:33])[C:1]#[N:16])[H:26])[H:25])[H:23]', inchi_key='NQBRBZWVNATWOT-MFOYZWKCSA-N'), OptimizationResult(type='optimization', record_id='18437395', cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:9]([c:4]1[H:24])[n:17][c:12]([s:21]2)[N:20]([H:34])/[N:18]=[C:13](/[H:27])\\\\[c:8]3[c:6]([c:7]([n:19]([c:11]3[C:14]([H:28])([H:29])[H:30])[C:15]([H:31])([H:32])[H:33])[C:1]#[N:16])[H:26])[H:25])[H:23]', inchi_key='NQBRBZWVNATWOT-MFOYZWKCSA-N'), OptimizationResult(type='optimization', record_id='18437396', cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:9]([c:4]1[H:24])[n:17][c:12]([s:21]2)[N:20]([H:34])/[N:18]=[C:13](/[H:27])\\\\[c:8]3[c:6]([c:7]([n:19]([c:11]3[C:14]([H:28])([H:29])[H:30])[C:15]([H:31])([H:32])[H:33])[C:1]#[N:16])[H:26])[H:25])[H:23]', inchi_key='NQBRBZWVNATWOT-MFOYZWKCSA-N'), OptimizationResult(type='optimization', record_id='18437397', cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:9]([c:4]1[H:24])[n:17][c:12]([s:21]2)[N:20]([H:34])/[N:18]=[C:13](/[H:27])\\\\[c:8]3[c:6]([c:7]([n:19]([c:11]3[C:14]([H:28])([H:29])[H:30])[C:15]([H:31])([H:32])[H:33])[C:1]#[N:16])[H:26])[H:25])[H:23]', inchi_key='NQBRBZWVNATWOT-MFOYZWKCSA-N'), OptimizationResult(type='optimization', record_id='18437398', cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:9]([c:4]1[H:24])[n:17][c:12]([s:21]2)[N:20]([H:34])/[N:18]=[C:13](/[H:27])\\\\[c:8]3[c:6]([c:7]([n:19]([c:11]3[C:14]([H:28])([H:29])[H:30])[C:15]([H:31])([H:32])[H:33])[C:1]#[N:16])[H:26])[H:25])[H:23]', inchi_key='NQBRBZWVNATWOT-MFOYZWKCSA-N'), OptimizationResult(type='optimization', record_id='18437399', cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:9]([c:4]1[H:24])[n:17][c:12]([s:21]2)[N:20]([H:34])/[N:18]=[C:13](/[H:27])\\\\[c:8]3[c:6]([c:7]([n:19]([c:11]3[C:14]([H:28])([H:29])[H:30])[C:15]([H:31])([H:32])[H:33])[C:1]#[N:16])[H:26])[H:25])[H:23]', inchi_key='NQBRBZWVNATWOT-MFOYZWKCSA-N'), OptimizationResult(type='optimization', record_id='18437400', cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:9]([c:4]1[H:24])[n:17][c:12]([s:21]2)[N:20]([H:34])/[N:18]=[C:13](/[H:27])\\\\[c:8]3[c:6]([c:7]([n:19]([c:11]3[C:14]([H:28])([H:29])[H:30])[C:15]([H:31])([H:32])[H:33])[C:1]#[N:16])[H:26])[H:25])[H:23]', inchi_key='NQBRBZWVNATWOT-MFOYZWKCSA-N'), OptimizationResult(type='optimization', record_id='18437401', cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:9]([c:4]1[H:24])[n:17][c:12]([s:21]2)[N:20]([H:34])/[N:18]=[C:13](/[H:27])\\\\[c:8]3[c:6]([c:7]([n:19]([c:11]3[C:14]([H:28])([H:29])[H:30])[C:15]([H:31])([H:32])[H:33])[C:1]#[N:16])[H:26])[H:25])[H:23]', inchi_key='NQBRBZWVNATWOT-MFOYZWKCSA-N'), OptimizationResult(type='optimization', record_id='18437402', cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:9]([c:4]1[H:24])[n:17][c:12]([s:21]2)[N:20]([H:34])/[N:18]=[C:13](/[H:27])\\\\[c:8]3[c:6]([c:7]([n:19]([c:11]3[C:14]([H:28])([H:29])[H:30])[C:15]([H:31])([H:32])[H:33])[C:1]#[N:16])[H:26])[H:25])[H:23]', inchi_key='NQBRBZWVNATWOT-MFOYZWKCSA-N'), OptimizationResult(type='optimization', record_id='18437403', cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:9]([c:4]1[H:24])[n:17][c:12]([s:21]2)[N:20]([H:34])/[N:18]=[C:13](/[H:27])\\\\[c:8]3[c:6]([c:7]([n:19]([c:11]3[C:14]([H:28])([H:29])[H:30])[C:15]([H:31])([H:32])[H:33])[C:1]#[N:16])[H:26])[H:25])[H:23]', inchi_key='NQBRBZWVNATWOT-MFOYZWKCSA-N'), OptimizationResult(type='optimization', record_id='18437404', cmiles='[H:21][c:2]1[c:3]([c:9]([c:13]2[c:12]([c:8]1[H:27])[N:18]([C:15]([C:16]([O:20]2)([H:31])[H:32])([H:29])[H:30])[C:14](=[O:19])[c:11]3[c:6]([c:4]([c:10]([c:5]([c:7]3[H:26])[H:24])[C:1]#[N:17])[H:23])[H:25])[H:28])[H:22]', inchi_key='HORZLDWKLOQCDI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437405', cmiles='[H:21][c:2]1[c:3]([c:9]([c:13]2[c:12]([c:8]1[H:27])[N:18]([C:15]([C:16]([O:20]2)([H:31])[H:32])([H:29])[H:30])[C:14](=[O:19])[c:11]3[c:6]([c:4]([c:10]([c:5]([c:7]3[H:26])[H:24])[C:1]#[N:17])[H:23])[H:25])[H:28])[H:22]', inchi_key='HORZLDWKLOQCDI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437406', cmiles='[H:21][c:2]1[c:3]([c:9]([c:13]2[c:12]([c:8]1[H:27])[N:18]([C:15]([C:16]([O:20]2)([H:31])[H:32])([H:29])[H:30])[C:14](=[O:19])[c:11]3[c:6]([c:4]([c:10]([c:5]([c:7]3[H:26])[H:24])[C:1]#[N:17])[H:23])[H:25])[H:28])[H:22]', inchi_key='HORZLDWKLOQCDI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437407', cmiles='[H:21][c:2]1[c:3]([c:9]([c:13]2[c:12]([c:8]1[H:27])[N:18]([C:15]([C:16]([O:20]2)([H:31])[H:32])([H:29])[H:30])[C:14](=[O:19])[c:11]3[c:6]([c:4]([c:10]([c:5]([c:7]3[H:26])[H:24])[C:1]#[N:17])[H:23])[H:25])[H:28])[H:22]', inchi_key='HORZLDWKLOQCDI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437408', cmiles='[H:12][c:2]1[c:3]([n:9][c:4]([c:5]([c:6]1[C:7](=[O:10])[O:11][H:15])[C:1]#[N:8])[H:14])[H:13]', inchi_key='QFWSFAGTEUOLMZ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437409', cmiles='[H:12][c:2]1[c:3]([n:9][c:4]([c:5]([c:6]1[C:7](=[O:10])[O:11][H:15])[C:1]#[N:8])[H:14])[H:13]', inchi_key='QFWSFAGTEUOLMZ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437410', cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18437411', cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18437412', cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18437413', cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18437414', cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18437415', cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18437416', cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18437417', cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18437418', cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18437419', cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18437420', cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18437421', cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18437422', cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18437423', cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18437424', cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18437425', cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18437426', cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18437427', cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18437428', cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18437429', cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18437430', cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18437431', cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18437432', cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18437457', cmiles='[H:17][c:2]1[c:3]([c:5]([c:8]([c:6]([c:4]1[H:19])[H:21])/[N:13]=[N:14]/[c:10]2[n:12][c:9]([c:7]([n:15]2[H:22])[C:1]#[N:11])[O:16][H:23])[H:20])[H:18]', inchi_key='QJEMLMZIGQTOAG-CCEZHUSRSA-N'), OptimizationResult(type='optimization', record_id='18437458', cmiles='[H:17][c:2]1[c:3]([c:5]([c:8]([c:6]([c:4]1[H:19])[H:21])/[N:13]=[N:14]/[c:10]2[n:12][c:9]([c:7]([n:15]2[H:22])[C:1]#[N:11])[O:16][H:23])[H:20])[H:18]', inchi_key='QJEMLMZIGQTOAG-CCEZHUSRSA-N'), OptimizationResult(type='optimization', record_id='18437459', cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[N:21]([H:37])/[N:19]=[C:10](/[C:1]#[N:16])\\\\[c:8]2[n:17][n:18][c:9]3[n:20]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:24])[H:26])[I:22])[H:25]', inchi_key='VKHSVOJFWYPDRF-UYRXBGFRSA-N'), OptimizationResult(type='optimization', record_id='18437460', cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[N:21]([H:37])/[N:19]=[C:10](/[C:1]#[N:16])\\\\[c:8]2[n:17][n:18][c:9]3[n:20]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:24])[H:26])[I:22])[H:25]', inchi_key='VKHSVOJFWYPDRF-UYRXBGFRSA-N'), OptimizationResult(type='optimization', record_id='18437461', cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[N:21]([H:37])/[N:19]=[C:10](/[C:1]#[N:16])\\\\[c:8]2[n:17][n:18][c:9]3[n:20]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:24])[H:26])[I:22])[H:25]', inchi_key='VKHSVOJFWYPDRF-UYRXBGFRSA-N'), OptimizationResult(type='optimization', record_id='18437462', cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[N:21]([H:37])/[N:19]=[C:10](/[C:1]#[N:16])\\\\[c:8]2[n:17][n:18][c:9]3[n:20]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:24])[H:26])[I:22])[H:25]', inchi_key='VKHSVOJFWYPDRF-UYRXBGFRSA-N'), OptimizationResult(type='optimization', record_id='18437463', cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[N:21]([H:37])/[N:19]=[C:10](/[C:1]#[N:16])\\\\[c:8]2[n:17][n:18][c:9]3[n:20]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:24])[H:26])[I:22])[H:25]', inchi_key='VKHSVOJFWYPDRF-UYRXBGFRSA-N'), OptimizationResult(type='optimization', record_id='18437464', cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[N:21]([H:37])/[N:19]=[C:10](/[C:1]#[N:16])\\\\[c:8]2[n:17][n:18][c:9]3[n:20]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:24])[H:26])[I:22])[H:25]', inchi_key='VKHSVOJFWYPDRF-UYRXBGFRSA-N'), OptimizationResult(type='optimization', record_id='18437465', cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[N:21]([H:37])/[N:19]=[C:10](/[C:1]#[N:16])\\\\[c:8]2[n:17][n:18][c:9]3[n:20]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:24])[H:26])[I:22])[H:25]', inchi_key='VKHSVOJFWYPDRF-UYRXBGFRSA-N'), OptimizationResult(type='optimization', record_id='18437466', cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[N:21]([H:37])/[N:19]=[C:10](/[C:1]#[N:16])\\\\[c:8]2[n:17][n:18][c:9]3[n:20]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:24])[H:26])[I:22])[H:25]', inchi_key='VKHSVOJFWYPDRF-UYRXBGFRSA-N'), OptimizationResult(type='optimization', record_id='18437467', cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[N:21]([H:37])/[N:19]=[C:10](/[C:1]#[N:16])\\\\[c:8]2[n:17][n:18][c:9]3[n:20]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:24])[H:26])[I:22])[H:25]', inchi_key='VKHSVOJFWYPDRF-UYRXBGFRSA-N'), OptimizationResult(type='optimization', record_id='18437468', cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[N:21]([H:37])/[N:19]=[C:10](/[C:1]#[N:16])\\\\[c:8]2[n:17][n:18][c:9]3[n:20]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:24])[H:26])[I:22])[H:25]', inchi_key='VKHSVOJFWYPDRF-UYRXBGFRSA-N'), OptimizationResult(type='optimization', record_id='18437469', cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[N:21]([H:37])/[N:19]=[C:10](/[C:1]#[N:16])\\\\[c:8]2[n:17][n:18][c:9]3[n:20]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:24])[H:26])[I:22])[H:25]', inchi_key='VKHSVOJFWYPDRF-UYRXBGFRSA-N'), OptimizationResult(type='optimization', record_id='18437470', cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[N:21]([H:37])/[N:19]=[C:10](/[C:1]#[N:16])\\\\[c:8]2[n:17][n:18][c:9]3[n:20]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:24])[H:26])[I:22])[H:25]', inchi_key='VKHSVOJFWYPDRF-UYRXBGFRSA-N'), OptimizationResult(type='optimization', record_id='18437471', cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[N:21]([H:37])/[N:19]=[C:10](/[C:1]#[N:16])\\\\[c:8]2[n:17][n:18][c:9]3[n:20]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:24])[H:26])[I:22])[H:25]', inchi_key='VKHSVOJFWYPDRF-UYRXBGFRSA-N'), OptimizationResult(type='optimization', record_id='18437472', cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[N:21]([H:37])/[N:19]=[C:10](/[C:1]#[N:16])\\\\[c:8]2[n:17][n:18][c:9]3[n:20]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:24])[H:26])[I:22])[H:25]', inchi_key='VKHSVOJFWYPDRF-UYRXBGFRSA-N'), OptimizationResult(type='optimization', record_id='18437473', cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[N:21]([H:37])/[N:19]=[C:10](/[C:1]#[N:16])\\\\[c:8]2[n:17][n:18][c:9]3[n:20]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:24])[H:26])[I:22])[H:25]', inchi_key='VKHSVOJFWYPDRF-UYRXBGFRSA-N'), OptimizationResult(type='optimization', record_id='18437474', cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJISA-N'), OptimizationResult(type='optimization', record_id='18437475', cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJISA-N'), OptimizationResult(type='optimization', record_id='18437476', cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJISA-N'), OptimizationResult(type='optimization', record_id='18437477', cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJISA-N'), OptimizationResult(type='optimization', record_id='18437478', cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJISA-N'), OptimizationResult(type='optimization', record_id='18437533', cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJISA-N'), OptimizationResult(type='optimization', record_id='18437534', cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJISA-N'), OptimizationResult(type='optimization', record_id='18437535', cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJISA-N'), OptimizationResult(type='optimization', record_id='18437536', cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJISA-N'), OptimizationResult(type='optimization', record_id='18437537', cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJISA-N'), OptimizationResult(type='optimization', record_id='18437538', cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJISA-N'), OptimizationResult(type='optimization', record_id='18437539', cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJISA-N'), OptimizationResult(type='optimization', record_id='18437540', cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJISA-N'), OptimizationResult(type='optimization', record_id='18437541', cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJISA-N'), OptimizationResult(type='optimization', record_id='18437542', cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJISA-N'), OptimizationResult(type='optimization', record_id='18437543', cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJISA-N'), OptimizationResult(type='optimization', record_id='18437544', cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJISA-N'), OptimizationResult(type='optimization', record_id='18437545', cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJISA-N'), OptimizationResult(type='optimization', record_id='18437546', cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJISA-N'), OptimizationResult(type='optimization', record_id='18437547', cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJISA-N'), OptimizationResult(type='optimization', record_id='18437548', cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJISA-N'), OptimizationResult(type='optimization', record_id='18437549', cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJISA-N'), OptimizationResult(type='optimization', record_id='18437550', cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJISA-N'), OptimizationResult(type='optimization', record_id='18437551', cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJISA-N'), OptimizationResult(type='optimization', record_id='18437552', cmiles='[H:19][c:2]1[c:5]([c:12]([n:17][c:7]([c:8]1[C:1]#[N:16])[H:24])[N:18]([H:31])[c:11]2[c:4]([c:3]([c:9]3[c:10]([c:6]2[H:23])[C:14]([C:15]([C:13]3([H:25])[H:26])([H:29])[H:30])([H:27])[H:28])[H:20])[H:21])[H:22]', inchi_key='PCZHVJZXYHTARY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437553', cmiles='[H:19][c:2]1[c:5]([c:12]([n:17][c:7]([c:8]1[C:1]#[N:16])[H:24])[N:18]([H:31])[c:11]2[c:4]([c:3]([c:9]3[c:10]([c:6]2[H:23])[C:14]([C:15]([C:13]3([H:25])[H:26])([H:29])[H:30])([H:27])[H:28])[H:20])[H:21])[H:22]', inchi_key='PCZHVJZXYHTARY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437569', cmiles='[H:19][c:2]1[c:5]([c:12]([n:17][c:7]([c:8]1[C:1]#[N:16])[H:24])[N:18]([H:31])[c:11]2[c:4]([c:3]([c:9]3[c:10]([c:6]2[H:23])[C:14]([C:15]([C:13]3([H:25])[H:26])([H:29])[H:30])([H:27])[H:28])[H:20])[H:21])[H:22]', inchi_key='PCZHVJZXYHTARY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437570', cmiles='[H:19][c:2]1[c:5]([c:12]([n:17][c:7]([c:8]1[C:1]#[N:16])[H:24])[N:18]([H:31])[c:11]2[c:4]([c:3]([c:9]3[c:10]([c:6]2[H:23])[C:14]([C:15]([C:13]3([H:25])[H:26])([H:29])[H:30])([H:27])[H:28])[H:20])[H:21])[H:22]', inchi_key='PCZHVJZXYHTARY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437581', cmiles='[H:19][c:2]1[c:5]([c:12]([n:17][c:7]([c:8]1[C:1]#[N:16])[H:24])[N:18]([H:31])[c:11]2[c:4]([c:3]([c:9]3[c:10]([c:6]2[H:23])[C:14]([C:15]([C:13]3([H:25])[H:26])([H:29])[H:30])([H:27])[H:28])[H:20])[H:21])[H:22]', inchi_key='PCZHVJZXYHTARY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437582', cmiles='[H:19][c:2]1[c:5]([c:12]([n:17][c:7]([c:8]1[C:1]#[N:16])[H:24])[N:18]([H:31])[c:11]2[c:4]([c:3]([c:9]3[c:10]([c:6]2[H:23])[C:14]([C:15]([C:13]3([H:25])[H:26])([H:29])[H:30])([H:27])[H:28])[H:20])[H:21])[H:22]', inchi_key='PCZHVJZXYHTARY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437583', cmiles='[H:21][c:2]1[c:3]([c:5]([c:10]([c:6]([c:4]1[H:23])[H:25])/[C:15](=[C:16](/[C:1]#[N:18])\\\\[c:14]2[n:19][c:12]3[c:9]([c:11]([c:7]([c:8]([c:13]3[n:20]2[H:33])[H:27])[H:26])[C:17]([H:30])([H:31])[H:32])[H:28])/[H:29])[H:24])[H:22]', inchi_key='NRCCRFCRDDVDSV-UVTDQMKNSA-N'), OptimizationResult(type='optimization', record_id='18437584', cmiles='[H:21][c:2]1[c:3]([c:5]([c:10]([c:6]([c:4]1[H:23])[H:25])/[C:15](=[C:16](/[C:1]#[N:18])\\\\[c:14]2[n:19][c:12]3[c:9]([c:11]([c:7]([c:8]([c:13]3[n:20]2[H:33])[H:27])[H:26])[C:17]([H:30])([H:31])[H:32])[H:28])/[H:29])[H:24])[H:22]', inchi_key='NRCCRFCRDDVDSV-UVTDQMKNSA-N'), OptimizationResult(type='optimization', record_id='18437585', cmiles='[H:21][c:2]1[c:3]([c:5]([c:10]([c:6]([c:4]1[H:23])[H:25])/[C:15](=[C:16](/[C:1]#[N:18])\\\\[c:14]2[n:19][c:12]3[c:9]([c:11]([c:7]([c:8]([c:13]3[n:20]2[H:33])[H:27])[H:26])[C:17]([H:30])([H:31])[H:32])[H:28])/[H:29])[H:24])[H:22]', inchi_key='NRCCRFCRDDVDSV-UVTDQMKNSA-N'), OptimizationResult(type='optimization', record_id='18437586', cmiles='[H:19][c:2]1[c:3]([c:7]([c:8]([c:4]([c:6]1[C:12]([H:25])([H:26])[n:15]2[c:10]([c:5]([c:9]([n:14]2)[C:11]([H:22])([H:23])[H:24])[C:1]#[N:13])[N:16]([H:27])[H:28])[H:21])[Br:18])[F:17])[H:20]', inchi_key='LOBPHROIUZNLMQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437587', cmiles='[H:19][c:2]1[c:3]([c:7]([c:8]([c:4]([c:6]1[C:12]([H:25])([H:26])[n:15]2[c:10]([c:5]([c:9]([n:14]2)[C:11]([H:22])([H:23])[H:24])[C:1]#[N:13])[N:16]([H:27])[H:28])[H:21])[Br:18])[F:17])[H:20]', inchi_key='LOBPHROIUZNLMQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437588', cmiles='[H:19][c:2]1[c:3]([c:7]([c:8]([c:4]([c:6]1[C:12]([H:25])([H:26])[n:15]2[c:10]([c:5]([c:9]([n:14]2)[C:11]([H:22])([H:23])[H:24])[C:1]#[N:13])[N:16]([H:27])[H:28])[H:21])[Br:18])[F:17])[H:20]', inchi_key='LOBPHROIUZNLMQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437606', cmiles='[H:19][c:2]1[c:3]([c:7]([c:8]([c:4]([c:6]1[C:12]([H:25])([H:26])[n:15]2[c:10]([c:5]([c:9]([n:14]2)[C:11]([H:22])([H:23])[H:24])[C:1]#[N:13])[N:16]([H:27])[H:28])[H:21])[Br:18])[F:17])[H:20]', inchi_key='LOBPHROIUZNLMQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437607', cmiles='[H:19][c:2]1[c:3]([c:7]([c:8]([c:4]([c:6]1[C:12]([H:25])([H:26])[n:15]2[c:10]([c:5]([c:9]([n:14]2)[C:11]([H:22])([H:23])[H:24])[C:1]#[N:13])[N:16]([H:27])[H:28])[H:21])[Br:18])[F:17])[H:20]', inchi_key='LOBPHROIUZNLMQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437608', cmiles='[H:19][c:2]1[c:3]([c:7]([c:8]([c:4]([c:6]1[C:12]([H:25])([H:26])[n:15]2[c:10]([c:5]([c:9]([n:14]2)[C:11]([H:22])([H:23])[H:24])[C:1]#[N:13])[N:16]([H:27])[H:28])[H:21])[Br:18])[F:17])[H:20]', inchi_key='LOBPHROIUZNLMQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437609', cmiles='[H:19][c:2]1[c:3]([c:7]([c:8]([c:4]([c:6]1[C:12]([H:25])([H:26])[n:15]2[c:10]([c:5]([c:9]([n:14]2)[C:11]([H:22])([H:23])[H:24])[C:1]#[N:13])[N:16]([H:27])[H:28])[H:21])[Br:18])[F:17])[H:20]', inchi_key='LOBPHROIUZNLMQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437617', cmiles='[H:19][c:2]1[c:3]([c:7]([c:8]([c:4]([c:6]1[C:12]([H:25])([H:26])[n:15]2[c:10]([c:5]([c:9]([n:14]2)[C:11]([H:22])([H:23])[H:24])[C:1]#[N:13])[N:16]([H:27])[H:28])[H:21])[Br:18])[F:17])[H:20]', inchi_key='LOBPHROIUZNLMQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437618', cmiles='[H:19][c:2]1[c:3]([c:7]([c:8]([c:4]([c:6]1[C:12]([H:25])([H:26])[n:15]2[c:10]([c:5]([c:9]([n:14]2)[C:11]([H:22])([H:23])[H:24])[C:1]#[N:13])[N:16]([H:27])[H:28])[H:21])[Br:18])[F:17])[H:20]', inchi_key='LOBPHROIUZNLMQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437640', cmiles='[H:19][C:1]#[C:2][c:10]1[c:4]([c:3]([c:5]([c:12]([c:7]1[H:24])[N:16]([H:27])[C:14](=[O:17])[c:11]2[c:6]([c:9]([n:15][c:13]([c:8]2[H:25])[Cl:18])[H:26])[H:23])[H:22])[H:20])[H:21]', inchi_key='AFDVUIUPSSQYHJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437641', cmiles='[H:19][C:1]#[C:2][c:10]1[c:4]([c:3]([c:5]([c:12]([c:7]1[H:24])[N:16]([H:27])[C:14](=[O:17])[c:11]2[c:6]([c:9]([n:15][c:13]([c:8]2[H:25])[Cl:18])[H:26])[H:23])[H:22])[H:20])[H:21]', inchi_key='AFDVUIUPSSQYHJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437642', cmiles='[H:19][C:1]#[C:2][c:10]1[c:4]([c:3]([c:5]([c:12]([c:7]1[H:24])[N:16]([H:27])[C:14](=[O:17])[c:11]2[c:6]([c:9]([n:15][c:13]([c:8]2[H:25])[Cl:18])[H:26])[H:23])[H:22])[H:20])[H:21]', inchi_key='AFDVUIUPSSQYHJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437673', cmiles='[H:19][C:1]#[C:2][c:10]1[c:4]([c:3]([c:5]([c:12]([c:7]1[H:24])[N:16]([H:27])[C:14](=[O:17])[c:11]2[c:6]([c:9]([n:15][c:13]([c:8]2[H:25])[Cl:18])[H:26])[H:23])[H:22])[H:20])[H:21]', inchi_key='AFDVUIUPSSQYHJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437674', cmiles='[H:19][C:1]#[C:2][c:10]1[c:4]([c:3]([c:5]([c:12]([c:7]1[H:24])[N:16]([H:27])[C:14](=[O:17])[c:11]2[c:6]([c:9]([n:15][c:13]([c:8]2[H:25])[Cl:18])[H:26])[H:23])[H:22])[H:20])[H:21]', inchi_key='AFDVUIUPSSQYHJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437675', cmiles='[H:19][C:1]#[C:2][c:10]1[c:4]([c:3]([c:5]([c:12]([c:7]1[H:24])[N:16]([H:27])[C:14](=[O:17])[c:11]2[c:6]([c:9]([n:15][c:13]([c:8]2[H:25])[Cl:18])[H:26])[H:23])[H:22])[H:20])[H:21]', inchi_key='AFDVUIUPSSQYHJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437676', cmiles='[H:22][c:1]1[c:2]([c:5]([c:11]2[c:9]([c:3]1[H:24])[c:14]([n:17][c:8]([n:16]2)[H:29])[N:19]([H:31])/[N:18]=[C:15](/[H:30])\\\\[c:10]3[c:4]([c:6]([c:12]([c:13]([c:7]3[H:28])[Cl:21])[Cl:20])[H:27])[H:25])[H:26])[H:23]', inchi_key='QBSKJAJKLCDFAG-ZBKNUEDVSA-N'), OptimizationResult(type='optimization', record_id='18437677', cmiles='[H:22][c:1]1[c:2]([c:5]([c:11]2[c:9]([c:3]1[H:24])[c:14]([n:17][c:8]([n:16]2)[H:29])[N:19]([H:31])/[N:18]=[C:15](/[H:30])\\\\[c:10]3[c:4]([c:6]([c:12]([c:13]([c:7]3[H:28])[Cl:21])[Cl:20])[H:27])[H:25])[H:26])[H:23]', inchi_key='QBSKJAJKLCDFAG-ZBKNUEDVSA-N'), OptimizationResult(type='optimization', record_id='18437678', cmiles='[H:22][c:1]1[c:2]([c:5]([c:11]2[c:9]([c:3]1[H:24])[c:14]([n:17][c:8]([n:16]2)[H:29])[N:19]([H:31])/[N:18]=[C:15](/[H:30])\\\\[c:10]3[c:4]([c:6]([c:12]([c:13]([c:7]3[H:28])[Cl:21])[Cl:20])[H:27])[H:25])[H:26])[H:23]', inchi_key='QBSKJAJKLCDFAG-ZBKNUEDVSA-N'), OptimizationResult(type='optimization', record_id='18437679', cmiles='[H:22][c:1]1[c:2]([c:5]([c:11]2[c:9]([c:3]1[H:24])[c:14]([n:17][c:8]([n:16]2)[H:29])[N:19]([H:31])/[N:18]=[C:15](/[H:30])\\\\[c:10]3[c:4]([c:6]([c:12]([c:13]([c:7]3[H:28])[Cl:21])[Cl:20])[H:27])[H:25])[H:26])[H:23]', inchi_key='QBSKJAJKLCDFAG-ZBKNUEDVSA-N'), OptimizationResult(type='optimization', record_id='18437680', cmiles='[H:22][c:1]1[c:2]([c:5]([c:11]2[c:9]([c:3]1[H:24])[c:14]([n:17][c:8]([n:16]2)[H:29])[N:19]([H:31])/[N:18]=[C:15](/[H:30])\\\\[c:10]3[c:4]([c:6]([c:12]([c:13]([c:7]3[H:28])[Cl:21])[Cl:20])[H:27])[H:25])[H:26])[H:23]', inchi_key='QBSKJAJKLCDFAG-ZBKNUEDVSA-N'), OptimizationResult(type='optimization', record_id='18437681', cmiles='[H:22][c:1]1[c:2]([c:5]([c:11]2[c:9]([c:3]1[H:24])[c:14]([n:17][c:8]([n:16]2)[H:29])[N:19]([H:31])/[N:18]=[C:15](/[H:30])\\\\[c:10]3[c:4]([c:6]([c:12]([c:13]([c:7]3[H:28])[Cl:21])[Cl:20])[H:27])[H:25])[H:26])[H:23]', inchi_key='QBSKJAJKLCDFAG-ZBKNUEDVSA-N'), OptimizationResult(type='optimization', record_id='18437682', cmiles='[H:22][c:1]1[c:2]([c:5]([c:11]2[c:9]([c:3]1[H:24])[c:14]([n:17][c:8]([n:16]2)[H:29])[N:19]([H:31])/[N:18]=[C:15](/[H:30])\\\\[c:10]3[c:4]([c:6]([c:12]([c:13]([c:7]3[H:28])[Cl:21])[Cl:20])[H:27])[H:25])[H:26])[H:23]', inchi_key='QBSKJAJKLCDFAG-ZBKNUEDVSA-N'), OptimizationResult(type='optimization', record_id='18437683', cmiles='[H:22][c:1]1[c:2]([c:5]([c:11]2[c:9]([c:3]1[H:24])[c:14]([n:17][c:8]([n:16]2)[H:29])[N:19]([H:31])/[N:18]=[C:15](/[H:30])\\\\[c:10]3[c:4]([c:6]([c:12]([c:13]([c:7]3[H:28])[Cl:21])[Cl:20])[H:27])[H:25])[H:26])[H:23]', inchi_key='QBSKJAJKLCDFAG-ZBKNUEDVSA-N'), OptimizationResult(type='optimization', record_id='18437684', cmiles='[H:22][c:1]1[c:2]([c:5]([c:11]2[c:9]([c:3]1[H:24])[c:14]([n:17][c:8]([n:16]2)[H:29])[N:19]([H:31])/[N:18]=[C:15](/[H:30])\\\\[c:10]3[c:4]([c:6]([c:12]([c:13]([c:7]3[H:28])[Cl:21])[Cl:20])[H:27])[H:25])[H:26])[H:23]', inchi_key='QBSKJAJKLCDFAG-ZBKNUEDVSA-N'), OptimizationResult(type='optimization', record_id='18437685', cmiles='[H:22][c:1]1[c:2]([c:5]([c:11]2[c:9]([c:3]1[H:24])[c:14]([n:17][c:8]([n:16]2)[H:29])[N:19]([H:31])/[N:18]=[C:15](/[H:30])\\\\[c:10]3[c:4]([c:6]([c:12]([c:13]([c:7]3[H:28])[Cl:21])[Cl:20])[H:27])[H:25])[H:26])[H:23]', inchi_key='QBSKJAJKLCDFAG-ZBKNUEDVSA-N'), OptimizationResult(type='optimization', record_id='18437686', cmiles='[H:22][c:1]1[c:2]([c:5]([c:11]2[c:9]([c:3]1[H:24])[c:14]([n:17][c:8]([n:16]2)[H:29])[N:19]([H:31])/[N:18]=[C:15](/[H:30])\\\\[c:10]3[c:4]([c:6]([c:12]([c:13]([c:7]3[H:28])[Cl:21])[Cl:20])[H:27])[H:25])[H:26])[H:23]', inchi_key='QBSKJAJKLCDFAG-ZBKNUEDVSA-N'), OptimizationResult(type='optimization', record_id='18437687', cmiles='[H:22][c:1]1[c:2]([c:5]([c:11]2[c:9]([c:3]1[H:24])[c:14]([n:17][c:8]([n:16]2)[H:29])[N:19]([H:31])/[N:18]=[C:15](/[H:30])\\\\[c:10]3[c:4]([c:6]([c:12]([c:13]([c:7]3[H:28])[Cl:21])[Cl:20])[H:27])[H:25])[H:26])[H:23]', inchi_key='QBSKJAJKLCDFAG-ZBKNUEDVSA-N'), OptimizationResult(type='optimization', record_id='18437688', cmiles='[H:22][c:1]1[c:2]([c:5]([c:11]2[c:9]([c:3]1[H:24])[c:14]([n:17][c:8]([n:16]2)[H:29])[N:19]([H:31])/[N:18]=[C:15](/[H:30])\\\\[c:10]3[c:4]([c:6]([c:12]([c:13]([c:7]3[H:28])[Cl:21])[Cl:20])[H:27])[H:25])[H:26])[H:23]', inchi_key='QBSKJAJKLCDFAG-ZBKNUEDVSA-N'), OptimizationResult(type='optimization', record_id='18437689', cmiles='[H:22][c:1]1[c:2]([c:5]([c:11]2[c:9]([c:3]1[H:24])[c:14]([n:17][c:8]([n:16]2)[H:29])[N:19]([H:31])/[N:18]=[C:15](/[H:30])\\\\[c:10]3[c:4]([c:6]([c:12]([c:13]([c:7]3[H:28])[Cl:21])[Cl:20])[H:27])[H:25])[H:26])[H:23]', inchi_key='QBSKJAJKLCDFAG-ZBKNUEDVSA-N'), OptimizationResult(type='optimization', record_id='18437690', cmiles='[H:22][c:1]1[c:2]([c:5]([c:11]2[c:9]([c:3]1[H:24])[c:14]([n:17][c:8]([n:16]2)[H:29])[N:19]([H:31])/[N:18]=[C:15](/[H:30])\\\\[c:10]3[c:4]([c:6]([c:12]([c:13]([c:7]3[H:28])[Cl:21])[Cl:20])[H:27])[H:25])[H:26])[H:23]', inchi_key='QBSKJAJKLCDFAG-ZBKNUEDVSA-N'), OptimizationResult(type='optimization', record_id='18437691', cmiles='[H:22][c:1]1[c:2]([c:5]([c:11]2[c:9]([c:3]1[H:24])[c:14]([n:17][c:8]([n:16]2)[H:29])[N:19]([H:31])/[N:18]=[C:15](/[H:30])\\\\[c:10]3[c:4]([c:6]([c:12]([c:13]([c:7]3[H:28])[Cl:21])[Cl:20])[H:27])[H:25])[H:26])[H:23]', inchi_key='QBSKJAJKLCDFAG-ZBKNUEDVSA-N'), OptimizationResult(type='optimization', record_id='18437692', cmiles='[H:22][c:1]1[c:2]([c:8]([n:15][n:14][c:6]1[c:9]2[n:16][c:10]([o:18][n:17]2)[c:7]3[c:5]4[c:4]([c:3]([s:21]3)[H:24])[O:19][C:11]([C:12]([O:20]4)([H:27])[H:28])([H:25])[H:26])[C:13]([H:29])([H:30])[H:31])[H:23]', inchi_key='MXJJNULONHGLTR-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437693', cmiles='[H:22][c:1]1[c:2]([c:8]([n:15][n:14][c:6]1[c:9]2[n:16][c:10]([o:18][n:17]2)[c:7]3[c:5]4[c:4]([c:3]([s:21]3)[H:24])[O:19][C:11]([C:12]([O:20]4)([H:27])[H:28])([H:25])[H:26])[C:13]([H:29])([H:30])[H:31])[H:23]', inchi_key='MXJJNULONHGLTR-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437694', cmiles='[H:22][c:1]1[c:2]([c:8]([n:15][n:14][c:6]1[c:9]2[n:16][c:10]([o:18][n:17]2)[c:7]3[c:5]4[c:4]([c:3]([s:21]3)[H:24])[O:19][C:11]([C:12]([O:20]4)([H:27])[H:28])([H:25])[H:26])[C:13]([H:29])([H:30])[H:31])[H:23]', inchi_key='MXJJNULONHGLTR-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437695', cmiles='[H:22][c:1]1[c:2]([c:8]([n:15][n:14][c:6]1[c:9]2[n:16][c:10]([o:18][n:17]2)[c:7]3[c:5]4[c:4]([c:3]([s:21]3)[H:24])[O:19][C:11]([C:12]([O:20]4)([H:27])[H:28])([H:25])[H:26])[C:13]([H:29])([H:30])[H:31])[H:23]', inchi_key='MXJJNULONHGLTR-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437696', cmiles='[H:22][c:1]1[c:2]([c:8]([n:15][n:14][c:6]1[c:9]2[n:16][c:10]([o:18][n:17]2)[c:7]3[c:5]4[c:4]([c:3]([s:21]3)[H:24])[O:19][C:11]([C:12]([O:20]4)([H:27])[H:28])([H:25])[H:26])[C:13]([H:29])([H:30])[H:31])[H:23]', inchi_key='MXJJNULONHGLTR-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437697', cmiles='[H:22][c:1]1[c:2]([c:8]([n:15][n:14][c:6]1[c:9]2[n:16][c:10]([o:18][n:17]2)[c:7]3[c:5]4[c:4]([c:3]([s:21]3)[H:24])[O:19][C:11]([C:12]([O:20]4)([H:27])[H:28])([H:25])[H:26])[C:13]([H:29])([H:30])[H:31])[H:23]', inchi_key='MXJJNULONHGLTR-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437698', cmiles='[H:22][c:1]1[c:2]([c:8]([n:15][n:14][c:6]1[c:9]2[n:16][c:10]([o:18][n:17]2)[c:7]3[c:5]4[c:4]([c:3]([s:21]3)[H:24])[O:19][C:11]([C:12]([O:20]4)([H:27])[H:28])([H:25])[H:26])[C:13]([H:29])([H:30])[H:31])[H:23]', inchi_key='MXJJNULONHGLTR-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437699', cmiles='[H:22][c:1]1[c:2]([c:8]([n:15][n:14][c:6]1[c:9]2[n:16][c:10]([o:18][n:17]2)[c:7]3[c:5]4[c:4]([c:3]([s:21]3)[H:24])[O:19][C:11]([C:12]([O:20]4)([H:27])[H:28])([H:25])[H:26])[C:13]([H:29])([H:30])[H:31])[H:23]', inchi_key='MXJJNULONHGLTR-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437700', cmiles='[H:12][c:1]1[c:2]([n:9][c:3]([c:5]([c:4]1[C@@:8]2([C:6]([C:7]([N:10]2[H:20])([H:17])[H:18])([H:15])[H:16])[H:19])[Cl:11])[H:14])[H:13]', inchi_key='OGZNZSWRKQXDLA-QMMMGPOBSA-N'), OptimizationResult(type='optimization', record_id='18437701', cmiles='[H:12][c:1]1[c:2]([n:9][c:3]([c:5]([c:4]1[C@@:8]2([C:6]([C:7]([N:10]2[H:20])([H:17])[H:18])([H:15])[H:16])[H:19])[Cl:11])[H:14])[H:13]', inchi_key='OGZNZSWRKQXDLA-QMMMGPOBSA-N'), OptimizationResult(type='optimization', record_id='18437718', cmiles='[H:22][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:24])[C:15]([H:43])([H:44])[N@@:17]2[C:11]([C@@:13]3([C:7]([C:6]([C:9]2([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[C:8]([C:10]([N@:18]([C:12]3([H:38])[H:39])[S:21](=[O:19])(=[O:20])[C:14]([H:40])([H:41])[H:42])([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[H:25])[H:23]', inchi_key='ZCNTWSCKSSRKQK-OAHLLOKOSA-N'), OptimizationResult(type='optimization', record_id='18437719', cmiles='[H:22][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:24])[C:15]([H:43])([H:44])[N@@:17]2[C:11]([C@@:13]3([C:7]([C:6]([C:9]2([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[C:8]([C:10]([N@:18]([C:12]3([H:38])[H:39])[S:21](=[O:19])(=[O:20])[C:14]([H:40])([H:41])[H:42])([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[H:25])[H:23]', inchi_key='ZCNTWSCKSSRKQK-OAHLLOKOSA-N'), OptimizationResult(type='optimization', record_id='18437720', cmiles='[H:22][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:24])[C:15]([H:43])([H:44])[N@@:17]2[C:11]([C@@:13]3([C:7]([C:6]([C:9]2([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[C:8]([C:10]([N@:18]([C:12]3([H:38])[H:39])[S:21](=[O:19])(=[O:20])[C:14]([H:40])([H:41])[H:42])([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[H:25])[H:23]', inchi_key='ZCNTWSCKSSRKQK-OAHLLOKOSA-N'), OptimizationResult(type='optimization', record_id='18437721', cmiles='[H:22][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:24])[C:15]([H:43])([H:44])[N@@:17]2[C:11]([C@@:13]3([C:7]([C:6]([C:9]2([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[C:8]([C:10]([N@:18]([C:12]3([H:38])[H:39])[S:21](=[O:19])(=[O:20])[C:14]([H:40])([H:41])[H:42])([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[H:25])[H:23]', inchi_key='ZCNTWSCKSSRKQK-OAHLLOKOSA-N'), OptimizationResult(type='optimization', record_id='18437722', cmiles='[H:22][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:24])[C:15]([H:43])([H:44])[N@@:17]2[C:11]([C@@:13]3([C:7]([C:6]([C:9]2([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[C:8]([C:10]([N@:18]([C:12]3([H:38])[H:39])[S:21](=[O:19])(=[O:20])[C:14]([H:40])([H:41])[H:42])([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[H:25])[H:23]', inchi_key='ZCNTWSCKSSRKQK-OAHLLOKOSA-N'), OptimizationResult(type='optimization', record_id='18437723', cmiles='[H:22][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:24])[C:15]([H:43])([H:44])[N@@:17]2[C:11]([C@@:13]3([C:7]([C:6]([C:9]2([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[C:8]([C:10]([N@:18]([C:12]3([H:38])[H:39])[S:21](=[O:19])(=[O:20])[C:14]([H:40])([H:41])[H:42])([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[H:25])[H:23]', inchi_key='ZCNTWSCKSSRKQK-OAHLLOKOSA-N'), OptimizationResult(type='optimization', record_id='18437724', cmiles='[H:22][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:24])[C:15]([H:43])([H:44])[N@@:17]2[C:11]([C@@:13]3([C:7]([C:6]([C:9]2([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[C:8]([C:10]([N@:18]([C:12]3([H:38])[H:39])[S:21](=[O:19])(=[O:20])[C:14]([H:40])([H:41])[H:42])([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[H:25])[H:23]', inchi_key='ZCNTWSCKSSRKQK-OAHLLOKOSA-N'), OptimizationResult(type='optimization', record_id='18437725', cmiles='[H:22][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:24])[C:15]([H:43])([H:44])[N@@:17]2[C:11]([C@@:13]3([C:7]([C:6]([C:9]2([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[C:8]([C:10]([N@:18]([C:12]3([H:38])[H:39])[S:21](=[O:19])(=[O:20])[C:14]([H:40])([H:41])[H:42])([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[H:25])[H:23]', inchi_key='ZCNTWSCKSSRKQK-OAHLLOKOSA-N'), OptimizationResult(type='optimization', record_id='18437726', cmiles='[H:22][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:24])[C:15]([H:43])([H:44])[N@@:17]2[C:11]([C@@:13]3([C:7]([C:6]([C:9]2([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[C:8]([C:10]([N@:18]([C:12]3([H:38])[H:39])[S:21](=[O:19])(=[O:20])[C:14]([H:40])([H:41])[H:42])([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[H:25])[H:23]', inchi_key='ZCNTWSCKSSRKQK-OAHLLOKOSA-N'), OptimizationResult(type='optimization', record_id='18437727', cmiles='[H:22][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:24])[C:15]([H:43])([H:44])[N@@:17]2[C:11]([C@@:13]3([C:7]([C:6]([C:9]2([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[C:8]([C:10]([N@:18]([C:12]3([H:38])[H:39])[S:21](=[O:19])(=[O:20])[C:14]([H:40])([H:41])[H:42])([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[H:25])[H:23]', inchi_key='ZCNTWSCKSSRKQK-OAHLLOKOSA-N'), OptimizationResult(type='optimization', record_id='18437728', cmiles='[H:22][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:24])[C:15]([H:43])([H:44])[N@@:17]2[C:11]([C@@:13]3([C:7]([C:6]([C:9]2([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[C:8]([C:10]([N@:18]([C:12]3([H:38])[H:39])[S:21](=[O:19])(=[O:20])[C:14]([H:40])([H:41])[H:42])([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[H:25])[H:23]', inchi_key='ZCNTWSCKSSRKQK-OAHLLOKOSA-N'), OptimizationResult(type='optimization', record_id='18437729', cmiles='[H:22][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:24])[C:15]([H:43])([H:44])[N@@:17]2[C:11]([C@@:13]3([C:7]([C:6]([C:9]2([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[C:8]([C:10]([N@:18]([C:12]3([H:38])[H:39])[S:21](=[O:19])(=[O:20])[C:14]([H:40])([H:41])[H:42])([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[H:25])[H:23]', inchi_key='ZCNTWSCKSSRKQK-OAHLLOKOSA-N'), OptimizationResult(type='optimization', record_id='18437730', cmiles='[H:22][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:24])[C:15]([H:43])([H:44])[N@@:17]2[C:11]([C@@:13]3([C:7]([C:6]([C:9]2([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[C:8]([C:10]([N@:18]([C:12]3([H:38])[H:39])[S:21](=[O:19])(=[O:20])[C:14]([H:40])([H:41])[H:42])([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[H:25])[H:23]', inchi_key='ZCNTWSCKSSRKQK-OAHLLOKOSA-N'), OptimizationResult(type='optimization', record_id='18437731', cmiles='[H:22][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:24])[C:15]([H:43])([H:44])[N@@:17]2[C:11]([C@@:13]3([C:7]([C:6]([C:9]2([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[C:8]([C:10]([N@:18]([C:12]3([H:38])[H:39])[S:21](=[O:19])(=[O:20])[C:14]([H:40])([H:41])[H:42])([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[H:25])[H:23]', inchi_key='ZCNTWSCKSSRKQK-OAHLLOKOSA-N'), OptimizationResult(type='optimization', record_id='18437732', cmiles='[H:22][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:24])[C:15]([H:43])([H:44])[N@@:17]2[C:11]([C@@:13]3([C:7]([C:6]([C:9]2([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[C:8]([C:10]([N@:18]([C:12]3([H:38])[H:39])[S:21](=[O:19])(=[O:20])[C:14]([H:40])([H:41])[H:42])([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[H:25])[H:23]', inchi_key='ZCNTWSCKSSRKQK-OAHLLOKOSA-N'), OptimizationResult(type='optimization', record_id='18437756', cmiles='[H:22][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:24])[C:15]([H:43])([H:44])[N@@:17]2[C:11]([C@@:13]3([C:7]([C:6]([C:9]2([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[C:8]([C:10]([N@:18]([C:12]3([H:38])[H:39])[S:21](=[O:19])(=[O:20])[C:14]([H:40])([H:41])[H:42])([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[H:25])[H:23]', inchi_key='ZCNTWSCKSSRKQK-OAHLLOKOSA-N'), OptimizationResult(type='optimization', record_id='18437757', cmiles='[H:22][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:24])[C:15]([H:43])([H:44])[N@@:17]2[C:11]([C@@:13]3([C:7]([C:6]([C:9]2([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[C:8]([C:10]([N@:18]([C:12]3([H:38])[H:39])[S:21](=[O:19])(=[O:20])[C:14]([H:40])([H:41])[H:42])([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[H:25])[H:23]', inchi_key='ZCNTWSCKSSRKQK-OAHLLOKOSA-N'), OptimizationResult(type='optimization', record_id='18437758', cmiles='[H:22][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:24])[C:15]([H:43])([H:44])[N@@:17]2[C:11]([C@@:13]3([C:7]([C:6]([C:9]2([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[C:8]([C:10]([N@:18]([C:12]3([H:38])[H:39])[S:21](=[O:19])(=[O:20])[C:14]([H:40])([H:41])[H:42])([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[H:25])[H:23]', inchi_key='ZCNTWSCKSSRKQK-OAHLLOKOSA-N'), OptimizationResult(type='optimization', record_id='18437759', cmiles='[H:25][c:2]1[c:3]([c:10]([c:9]([c:12]([c:4]1[H:27])/[N:21]=[C:17](/[H:33])\\\\[c:11]2[c:15]([n:20][n:22]([c:16]2[Cl:24])[c:13]3[c:5]([c:7]([c:14]([c:8]([c:6]3[H:29])[H:31])[F:23])[H:30])[H:28])[C:18]([H:34])([H:35])[H:36])[H:32])[C:1]#[N:19])[H:26]', inchi_key='SERUBGWRMXQLMJ-JJFYIABZSA-N'), OptimizationResult(type='optimization', record_id='18437760', cmiles='[H:25][c:2]1[c:3]([c:10]([c:9]([c:12]([c:4]1[H:27])/[N:21]=[C:17](/[H:33])\\\\[c:11]2[c:15]([n:20][n:22]([c:16]2[Cl:24])[c:13]3[c:5]([c:7]([c:14]([c:8]([c:6]3[H:29])[H:31])[F:23])[H:30])[H:28])[C:18]([H:34])([H:35])[H:36])[H:32])[C:1]#[N:19])[H:26]', inchi_key='SERUBGWRMXQLMJ-JJFYIABZSA-N'), OptimizationResult(type='optimization', record_id='18437761', cmiles='[H:25][c:2]1[c:3]([c:10]([c:9]([c:12]([c:4]1[H:27])/[N:21]=[C:17](/[H:33])\\\\[c:11]2[c:15]([n:20][n:22]([c:16]2[Cl:24])[c:13]3[c:5]([c:7]([c:14]([c:8]([c:6]3[H:29])[H:31])[F:23])[H:30])[H:28])[C:18]([H:34])([H:35])[H:36])[H:32])[C:1]#[N:19])[H:26]', inchi_key='SERUBGWRMXQLMJ-JJFYIABZSA-N'), OptimizationResult(type='optimization', record_id='18437762', cmiles='[H:25][c:2]1[c:3]([c:10]([c:9]([c:12]([c:4]1[H:27])/[N:21]=[C:17](/[H:33])\\\\[c:11]2[c:15]([n:20][n:22]([c:16]2[Cl:24])[c:13]3[c:5]([c:7]([c:14]([c:8]([c:6]3[H:29])[H:31])[F:23])[H:30])[H:28])[C:18]([H:34])([H:35])[H:36])[H:32])[C:1]#[N:19])[H:26]', inchi_key='SERUBGWRMXQLMJ-JJFYIABZSA-N'), OptimizationResult(type='optimization', record_id='18437763', cmiles='[H:22][c:2]1[c:4]([c:10]([c:5]([c:3]([c:9]1[C:1]#[N:18])[H:23])[H:25])[C:14](=[O:20])[N:19]2[c:12]3[c:8]([c:11]([c:6]([c:7]([c:13]3[O:21][C:16]([C:15]2([H:29])[H:30])([H:31])[H:32])[H:27])[H:26])[C:17]([H:33])([H:34])[H:35])[H:28])[H:24]', inchi_key='YEUKKEXTEYCKFN-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437764', cmiles='[H:22][c:2]1[c:4]([c:10]([c:5]([c:3]([c:9]1[C:1]#[N:18])[H:23])[H:25])[C:14](=[O:20])[N:19]2[c:12]3[c:8]([c:11]([c:6]([c:7]([c:13]3[O:21][C:16]([C:15]2([H:29])[H:30])([H:31])[H:32])[H:27])[H:26])[C:17]([H:33])([H:34])[H:35])[H:28])[H:24]', inchi_key='YEUKKEXTEYCKFN-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437765', cmiles='[H:22][c:2]1[c:4]([c:10]([c:5]([c:3]([c:9]1[C:1]#[N:18])[H:23])[H:25])[C:14](=[O:20])[N:19]2[c:12]3[c:8]([c:11]([c:6]([c:7]([c:13]3[O:21][C:16]([C:15]2([H:29])[H:30])([H:31])[H:32])[H:27])[H:26])[C:17]([H:33])([H:34])[H:35])[H:28])[H:24]', inchi_key='YEUKKEXTEYCKFN-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437766', cmiles='[H:22][c:2]1[c:4]([c:10]([c:5]([c:3]([c:9]1[C:1]#[N:18])[H:23])[H:25])[C:14](=[O:20])[N:19]2[c:12]3[c:8]([c:11]([c:6]([c:7]([c:13]3[O:21][C:16]([C:15]2([H:29])[H:30])([H:31])[H:32])[H:27])[H:26])[C:17]([H:33])([H:34])[H:35])[H:28])[H:24]', inchi_key='YEUKKEXTEYCKFN-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437767', cmiles='[H:13][c:2]1[c:3]([c:7]([c:4]([c:6]([c:5]1[C:1]#[N:10])[O:11][C:9]([H:19])([H:20])[C:8]([H:16])([H:17])[H:18])[H:15])[Br:12])[H:14]', inchi_key='BYYLYSYPEWKIPJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437768', cmiles='[H:13][c:2]1[c:3]([c:7]([c:6]([c:4]([c:5]1[C:1]#[N:9])[H:15])[C:8](=[O:10])[O:11][H:16])[Cl:12])[H:14]', inchi_key='OZNRJPYVSBAJLX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437769', cmiles='[H:13][c:2]1[c:3]([c:7]([c:6]([c:4]([c:5]1[C:1]#[N:9])[H:15])[C:8](=[O:10])[O:11][H:16])[Cl:12])[H:14]', inchi_key='OZNRJPYVSBAJLX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437770', cmiles='[H:25][c:2]1[c:3]([c:6](=[O:22])[n:19]([c:5]([c:4]1[C:8](=[O:24])[N:21]2[C:14]([C@@:15]3([C:7](=[O:23])[N:20]([C:12]([C:9]([C:10]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:17]([H:41])([H:42])[H:43])[C:11]([C:13]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:16]([H:38])([H:39])[H:40])[H:44])[C:1]#[N:18]', inchi_key='CBCLYNCDROLTJV-KRWDZBQOSA-N'), OptimizationResult(type='optimization', record_id='18437771', cmiles='[H:25][c:2]1[c:3]([c:6](=[O:22])[n:19]([c:5]([c:4]1[C:8](=[O:24])[N:21]2[C:14]([C@@:15]3([C:7](=[O:23])[N:20]([C:12]([C:9]([C:10]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:17]([H:41])([H:42])[H:43])[C:11]([C:13]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:16]([H:38])([H:39])[H:40])[H:44])[C:1]#[N:18]', inchi_key='CBCLYNCDROLTJV-KRWDZBQOSA-N'), OptimizationResult(type='optimization', record_id='18437772', cmiles='[H:25][c:2]1[c:3]([c:6](=[O:22])[n:19]([c:5]([c:4]1[C:8](=[O:24])[N:21]2[C:14]([C@@:15]3([C:7](=[O:23])[N:20]([C:12]([C:9]([C:10]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:17]([H:41])([H:42])[H:43])[C:11]([C:13]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:16]([H:38])([H:39])[H:40])[H:44])[C:1]#[N:18]', inchi_key='CBCLYNCDROLTJV-KRWDZBQOSA-N'), OptimizationResult(type='optimization', record_id='18437773', cmiles='[H:25][c:2]1[c:3]([c:6](=[O:22])[n:19]([c:5]([c:4]1[C:8](=[O:24])[N:21]2[C:14]([C@@:15]3([C:7](=[O:23])[N:20]([C:12]([C:9]([C:10]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:17]([H:41])([H:42])[H:43])[C:11]([C:13]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:16]([H:38])([H:39])[H:40])[H:44])[C:1]#[N:18]', inchi_key='CBCLYNCDROLTJV-KRWDZBQOSA-N'), OptimizationResult(type='optimization', record_id='18437774', cmiles='[H:25][c:2]1[c:3]([c:6](=[O:22])[n:19]([c:5]([c:4]1[C:8](=[O:24])[N:21]2[C:14]([C@@:15]3([C:7](=[O:23])[N:20]([C:12]([C:9]([C:10]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:17]([H:41])([H:42])[H:43])[C:11]([C:13]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:16]([H:38])([H:39])[H:40])[H:44])[C:1]#[N:18]', inchi_key='CBCLYNCDROLTJV-KRWDZBQOSA-N'), OptimizationResult(type='optimization', record_id='18437775', cmiles='[H:25][c:2]1[c:3]([c:6](=[O:22])[n:19]([c:5]([c:4]1[C:8](=[O:24])[N:21]2[C:14]([C@@:15]3([C:7](=[O:23])[N:20]([C:12]([C:9]([C:10]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:17]([H:41])([H:42])[H:43])[C:11]([C:13]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:16]([H:38])([H:39])[H:40])[H:44])[C:1]#[N:18]', inchi_key='CBCLYNCDROLTJV-KRWDZBQOSA-N'), OptimizationResult(type='optimization', record_id='18437776', cmiles='[H:25][c:2]1[c:3]([c:6](=[O:22])[n:19]([c:5]([c:4]1[C:8](=[O:24])[N:21]2[C:14]([C@@:15]3([C:7](=[O:23])[N:20]([C:12]([C:9]([C:10]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:17]([H:41])([H:42])[H:43])[C:11]([C:13]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:16]([H:38])([H:39])[H:40])[H:44])[C:1]#[N:18]', inchi_key='CBCLYNCDROLTJV-KRWDZBQOSA-N'), OptimizationResult(type='optimization', record_id='18437777', cmiles='[H:25][c:2]1[c:3]([c:6](=[O:22])[n:19]([c:5]([c:4]1[C:8](=[O:24])[N:21]2[C:14]([C@@:15]3([C:7](=[O:23])[N:20]([C:12]([C:9]([C:10]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:17]([H:41])([H:42])[H:43])[C:11]([C:13]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:16]([H:38])([H:39])[H:40])[H:44])[C:1]#[N:18]', inchi_key='CBCLYNCDROLTJV-KRWDZBQOSA-N'), OptimizationResult(type='optimization', record_id='18437778', cmiles='[H:25][c:2]1[c:3]([c:6](=[O:22])[n:19]([c:5]([c:4]1[C:8](=[O:24])[N:21]2[C:14]([C@@:15]3([C:7](=[O:23])[N:20]([C:12]([C:9]([C:10]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:17]([H:41])([H:42])[H:43])[C:11]([C:13]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:16]([H:38])([H:39])[H:40])[H:44])[C:1]#[N:18]', inchi_key='CBCLYNCDROLTJV-KRWDZBQOSA-N'), OptimizationResult(type='optimization', record_id='18437779', cmiles='[H:25][c:2]1[c:3]([c:6](=[O:22])[n:19]([c:5]([c:4]1[C:8](=[O:24])[N:21]2[C:14]([C@@:15]3([C:7](=[O:23])[N:20]([C:12]([C:9]([C:10]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:17]([H:41])([H:42])[H:43])[C:11]([C:13]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:16]([H:38])([H:39])[H:40])[H:44])[C:1]#[N:18]', inchi_key='CBCLYNCDROLTJV-KRWDZBQOSA-N'), OptimizationResult(type='optimization', record_id='18437780', cmiles='[H:25][c:2]1[c:3]([c:6](=[O:22])[n:19]([c:5]([c:4]1[C:8](=[O:24])[N:21]2[C:14]([C@@:15]3([C:7](=[O:23])[N:20]([C:12]([C:9]([C:10]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:17]([H:41])([H:42])[H:43])[C:11]([C:13]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:16]([H:38])([H:39])[H:40])[H:44])[C:1]#[N:18]', inchi_key='CBCLYNCDROLTJV-KRWDZBQOSA-N'), OptimizationResult(type='optimization', record_id='18437781', cmiles='[H:21][c:2]1[c:3]([c:7]([c:5]([c:9]([c:4]1[H:23])/[N:16]=[N:17]/[c:10]2[c:8]([c:6]([c:11](=[O:19])[n:18]([c:12]2[O:20][H:32])[H:31])[C:1]#[N:15])[C:14]([H:28])([H:29])[H:30])[H:24])[C:13]([H:25])([H:26])[H:27])[H:22]', inchi_key='PSTXMNJURSNPTF-ISLYRVAYSA-N'), OptimizationResult(type='optimization', record_id='18437782', cmiles='[H:21][c:2]1[c:3]([c:7]([c:5]([c:9]([c:4]1[H:23])/[N:16]=[N:17]/[c:10]2[c:8]([c:6]([c:11](=[O:19])[n:18]([c:12]2[O:20][H:32])[H:31])[C:1]#[N:15])[C:14]([H:28])([H:29])[H:30])[H:24])[C:13]([H:25])([H:26])[H:27])[H:22]', inchi_key='PSTXMNJURSNPTF-ISLYRVAYSA-N'), OptimizationResult(type='optimization', record_id='18437783', cmiles='[H:21][c:2]1[c:3]([c:7]([c:5]([c:9]([c:4]1[H:23])/[N:16]=[N:17]/[c:10]2[c:8]([c:6]([c:11](=[O:19])[n:18]([c:12]2[O:20][H:32])[H:31])[C:1]#[N:15])[C:14]([H:28])([H:29])[H:30])[H:24])[C:13]([H:25])([H:26])[H:27])[H:22]', inchi_key='PSTXMNJURSNPTF-ISLYRVAYSA-N'), OptimizationResult(type='optimization', record_id='18437784', cmiles='[H:21][c:2]1[c:3]([c:7]([c:5]([c:9]([c:4]1[H:23])/[N:16]=[N:17]/[c:10]2[c:8]([c:6]([c:11](=[O:19])[n:18]([c:12]2[O:20][H:32])[H:31])[C:1]#[N:15])[C:14]([H:28])([H:29])[H:30])[H:24])[C:13]([H:25])([H:26])[H:27])[H:22]', inchi_key='PSTXMNJURSNPTF-ISLYRVAYSA-N'), OptimizationResult(type='optimization', record_id='18437785', cmiles='[H:13][c:2]1[c:3]([c:5]([n:11][c:6]([c:4]1[H:15])[Br:12])[C:9]2([C:7]([C:8]2([H:18])[H:19])([H:16])[H:17])[C:1]#[N:10])[H:14]', inchi_key='UNCKVSPYCDOOSJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437786', cmiles='[H:13][c:2]1[c:3]([c:5]([n:11][c:6]([c:4]1[H:15])[Br:12])[C:9]2([C:7]([C:8]2([H:18])[H:19])([H:16])[H:17])[C:1]#[N:10])[H:14]', inchi_key='UNCKVSPYCDOOSJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437787', cmiles='[H:13][c:2]1[c:3]([c:5]([n:11][c:6]([c:4]1[H:15])[Br:12])[C:9]2([C:7]([C:8]2([H:18])[H:19])([H:16])[H:17])[C:1]#[N:10])[H:14]', inchi_key='UNCKVSPYCDOOSJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437788', cmiles='[H:13][c:2]1[c:3]([c:5]([n:11][c:6]([c:4]1[H:15])[Br:12])[C:9]2([C:7]([C:8]2([H:18])[H:19])([H:16])[H:17])[C:1]#[N:10])[H:14]', inchi_key='UNCKVSPYCDOOSJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437789', cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTSA-N'), OptimizationResult(type='optimization', record_id='18437790', cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTSA-N'), OptimizationResult(type='optimization', record_id='18437791', cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTSA-N'), OptimizationResult(type='optimization', record_id='18437792', cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTSA-N'), OptimizationResult(type='optimization', record_id='18437793', cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTSA-N'), OptimizationResult(type='optimization', record_id='18437794', cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTSA-N'), OptimizationResult(type='optimization', record_id='18437795', cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTSA-N'), OptimizationResult(type='optimization', record_id='18437796', cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTSA-N'), OptimizationResult(type='optimization', record_id='18437797', cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTSA-N'), OptimizationResult(type='optimization', record_id='18437798', cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTSA-N'), OptimizationResult(type='optimization', record_id='18437799', cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTSA-N'), OptimizationResult(type='optimization', record_id='18437800', cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTSA-N'), OptimizationResult(type='optimization', record_id='18437801', cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTSA-N'), OptimizationResult(type='optimization', record_id='18437802', cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTSA-N'), OptimizationResult(type='optimization', record_id='18437803', cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTSA-N'), OptimizationResult(type='optimization', record_id='18437804', cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTSA-N'), OptimizationResult(type='optimization', record_id='18437805', cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTSA-N'), OptimizationResult(type='optimization', record_id='18437806', cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTSA-N'), OptimizationResult(type='optimization', record_id='18437807', cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTSA-N'), OptimizationResult(type='optimization', record_id='18437808', cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTSA-N'), OptimizationResult(type='optimization', record_id='18437809', cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTSA-N'), OptimizationResult(type='optimization', record_id='18437810', cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTSA-N'), OptimizationResult(type='optimization', record_id='18437811', cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTSA-N'), OptimizationResult(type='optimization', record_id='18437812', cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTSA-N'), OptimizationResult(type='optimization', record_id='18437813', cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTSA-N'), OptimizationResult(type='optimization', record_id='18437814', cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTSA-N'), OptimizationResult(type='optimization', record_id='18437815', cmiles='[H:22][c:2]1[c:4]([c:10]([c:5]([c:3]([c:7]1/[C:13](=[N:16]\\\\[N:17]([H:27])[c:11]2[c:9]([c:8]([c:6]([c:12]([n:15]2)[Cl:20])[C:1]#[N:14])[Cl:18])[Cl:19])/[H:26])[H:23])[H:25])[Br:21])[H:24]', inchi_key='UZPOPDRNJBNUPP-SWNXQHNESA-N'), OptimizationResult(type='optimization', record_id='18437816', cmiles='[H:22][c:2]1[c:4]([c:10]([c:5]([c:3]([c:7]1/[C:13](=[N:16]\\\\[N:17]([H:27])[c:11]2[c:9]([c:8]([c:6]([c:12]([n:15]2)[Cl:20])[C:1]#[N:14])[Cl:18])[Cl:19])/[H:26])[H:23])[H:25])[Br:21])[H:24]', inchi_key='UZPOPDRNJBNUPP-SWNXQHNESA-N'), OptimizationResult(type='optimization', record_id='18437817', cmiles='[H:22][c:2]1[c:4]([c:10]([c:5]([c:3]([c:7]1/[C:13](=[N:16]\\\\[N:17]([H:27])[c:11]2[c:9]([c:8]([c:6]([c:12]([n:15]2)[Cl:20])[C:1]#[N:14])[Cl:18])[Cl:19])/[H:26])[H:23])[H:25])[Br:21])[H:24]', inchi_key='UZPOPDRNJBNUPP-SWNXQHNESA-N'), OptimizationResult(type='optimization', record_id='18437818', cmiles='[H:22][c:2]1[c:4]([c:10]([c:5]([c:3]([c:7]1/[C:13](=[N:16]\\\\[N:17]([H:27])[c:11]2[c:9]([c:8]([c:6]([c:12]([n:15]2)[Cl:20])[C:1]#[N:14])[Cl:18])[Cl:19])/[H:26])[H:23])[H:25])[Br:21])[H:24]', inchi_key='UZPOPDRNJBNUPP-SWNXQHNESA-N'), OptimizationResult(type='optimization', record_id='18437819', cmiles='[H:22][c:2]1[c:4]([c:10]([c:5]([c:3]([c:7]1/[C:13](=[N:16]\\\\[N:17]([H:27])[c:11]2[c:9]([c:8]([c:6]([c:12]([n:15]2)[Cl:20])[C:1]#[N:14])[Cl:18])[Cl:19])/[H:26])[H:23])[H:25])[Br:21])[H:24]', inchi_key='UZPOPDRNJBNUPP-SWNXQHNESA-N'), OptimizationResult(type='optimization', record_id='18437820', cmiles='[H:22][c:2]1[c:4]([c:10]([c:5]([c:3]([c:7]1/[C:13](=[N:16]\\\\[N:17]([H:27])[c:11]2[c:9]([c:8]([c:6]([c:12]([n:15]2)[Cl:20])[C:1]#[N:14])[Cl:18])[Cl:19])/[H:26])[H:23])[H:25])[Br:21])[H:24]', inchi_key='UZPOPDRNJBNUPP-SWNXQHNESA-N'), OptimizationResult(type='optimization', record_id='18437821', cmiles='[H:22][c:2]1[c:4]([c:10]([c:5]([c:3]([c:7]1/[C:13](=[N:16]\\\\[N:17]([H:27])[c:11]2[c:9]([c:8]([c:6]([c:12]([n:15]2)[Cl:20])[C:1]#[N:14])[Cl:18])[Cl:19])/[H:26])[H:23])[H:25])[Br:21])[H:24]', inchi_key='UZPOPDRNJBNUPP-SWNXQHNESA-N'), OptimizationResult(type='optimization', record_id='18437822', cmiles='[H:22][c:2]1[c:4]([c:10]([c:5]([c:3]([c:7]1/[C:13](=[N:16]\\\\[N:17]([H:27])[c:11]2[c:9]([c:8]([c:6]([c:12]([n:15]2)[Cl:20])[C:1]#[N:14])[Cl:18])[Cl:19])/[H:26])[H:23])[H:25])[Br:21])[H:24]', inchi_key='UZPOPDRNJBNUPP-SWNXQHNESA-N'), OptimizationResult(type='optimization', record_id='18437823', cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:8]([c:4]1[H:24])[c:9]([c:6]([c:11]([n:18]2)[C:14]([H:27])([H:28])[H:29])[H:26])[C:16]([H:33])([H:34])[n:20]3[c:13]([c:7]([c:12]([n:19]3)[C:15]([H:30])([H:31])[H:32])[C:1]#[N:17])[N:21]([H:35])[H:36])[H:25])[H:23]', inchi_key='CRKOKSCFBIGVIC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437824', cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:8]([c:4]1[H:24])[c:9]([c:6]([c:11]([n:18]2)[C:14]([H:27])([H:28])[H:29])[H:26])[C:16]([H:33])([H:34])[n:20]3[c:13]([c:7]([c:12]([n:19]3)[C:15]([H:30])([H:31])[H:32])[C:1]#[N:17])[N:21]([H:35])[H:36])[H:25])[H:23]', inchi_key='CRKOKSCFBIGVIC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437825', cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:8]([c:4]1[H:24])[c:9]([c:6]([c:11]([n:18]2)[C:14]([H:27])([H:28])[H:29])[H:26])[C:16]([H:33])([H:34])[n:20]3[c:13]([c:7]([c:12]([n:19]3)[C:15]([H:30])([H:31])[H:32])[C:1]#[N:17])[N:21]([H:35])[H:36])[H:25])[H:23]', inchi_key='CRKOKSCFBIGVIC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437826', cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:8]([c:4]1[H:24])[c:9]([c:6]([c:11]([n:18]2)[C:14]([H:27])([H:28])[H:29])[H:26])[C:16]([H:33])([H:34])[n:20]3[c:13]([c:7]([c:12]([n:19]3)[C:15]([H:30])([H:31])[H:32])[C:1]#[N:17])[N:21]([H:35])[H:36])[H:25])[H:23]', inchi_key='CRKOKSCFBIGVIC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437827', cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:8]([c:4]1[H:24])[c:9]([c:6]([c:11]([n:18]2)[C:14]([H:27])([H:28])[H:29])[H:26])[C:16]([H:33])([H:34])[n:20]3[c:13]([c:7]([c:12]([n:19]3)[C:15]([H:30])([H:31])[H:32])[C:1]#[N:17])[N:21]([H:35])[H:36])[H:25])[H:23]', inchi_key='CRKOKSCFBIGVIC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437828', cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:8]([c:4]1[H:24])[c:9]([c:6]([c:11]([n:18]2)[C:14]([H:27])([H:28])[H:29])[H:26])[C:16]([H:33])([H:34])[n:20]3[c:13]([c:7]([c:12]([n:19]3)[C:15]([H:30])([H:31])[H:32])[C:1]#[N:17])[N:21]([H:35])[H:36])[H:25])[H:23]', inchi_key='CRKOKSCFBIGVIC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437858', cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:8]([c:4]1[H:24])[c:9]([c:6]([c:11]([n:18]2)[C:14]([H:27])([H:28])[H:29])[H:26])[C:16]([H:33])([H:34])[n:20]3[c:13]([c:7]([c:12]([n:19]3)[C:15]([H:30])([H:31])[H:32])[C:1]#[N:17])[N:21]([H:35])[H:36])[H:25])[H:23]', inchi_key='CRKOKSCFBIGVIC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437859', cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:8]([c:4]1[H:24])[c:9]([c:6]([c:11]([n:18]2)[C:14]([H:27])([H:28])[H:29])[H:26])[C:16]([H:33])([H:34])[n:20]3[c:13]([c:7]([c:12]([n:19]3)[C:15]([H:30])([H:31])[H:32])[C:1]#[N:17])[N:21]([H:35])[H:36])[H:25])[H:23]', inchi_key='CRKOKSCFBIGVIC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437898', cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:8]([c:4]1[H:24])[c:9]([c:6]([c:11]([n:18]2)[C:14]([H:27])([H:28])[H:29])[H:26])[C:16]([H:33])([H:34])[n:20]3[c:13]([c:7]([c:12]([n:19]3)[C:15]([H:30])([H:31])[H:32])[C:1]#[N:17])[N:21]([H:35])[H:36])[H:25])[H:23]', inchi_key='CRKOKSCFBIGVIC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437899', cmiles='[H:15][c:1]1[c:2]([c:4]([n:9][c:5]([c:3]1[Cl:12])[Cl:13])[C:8]([H:19])([H:20])[Br:14])[C:6](=[O:10])[O:11][C:7]([H:16])([H:17])[H:18]', inchi_key='HUVWNVSMCZUJCM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437900', cmiles='[H:15][c:1]1[c:2]([c:4]([n:9][c:5]([c:3]1[Cl:12])[Cl:13])[C:8]([H:19])([H:20])[Br:14])[C:6](=[O:10])[O:11][C:7]([H:16])([H:17])[H:18]', inchi_key='HUVWNVSMCZUJCM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437901', cmiles='[H:15][c:1]1[c:3]([c:5]2[c:4]([c:2]([c:6]1[Br:14])[H:16])[O:11][C:8]([O:12]2)([H:17])[H:18])[C:7](=[O:10])[O:13][C:9]([H:19])([H:20])[H:21]', inchi_key='LCYYWZCNOLIBQE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437902', cmiles='[H:15][c:1]1[c:3]([c:5]2[c:4]([c:2]([c:6]1[Br:14])[H:16])[O:11][C:8]([O:12]2)([H:17])[H:18])[C:7](=[O:10])[O:13][C:9]([H:19])([H:20])[H:21]', inchi_key='LCYYWZCNOLIBQE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437903', cmiles='[H:18][c:1]1[c:2]([c:6]2[c:4]([c:5]([n:14]([c:7]2[c:8]([c:3]1[H:20])[Br:17])[C:9](=[O:15])[O:16][C:13]([C:10]([H:23])([H:24])[H:25])([C:11]([H:26])([H:27])[H:28])[C:12]([H:29])([H:30])[H:31])[H:22])[H:21])[H:19]', inchi_key='QKTLZTNNVUGEOY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437904', cmiles='[H:18][c:1]1[c:2]([c:6]2[c:4]([c:5]([n:14]([c:7]2[c:8]([c:3]1[H:20])[Br:17])[C:9](=[O:15])[O:16][C:13]([C:10]([H:23])([H:24])[H:25])([C:11]([H:26])([H:27])[H:28])[C:12]([H:29])([H:30])[H:31])[H:22])[H:21])[H:19]', inchi_key='QKTLZTNNVUGEOY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437905', cmiles='[H:21][c:1]1[c:8]([c:15](=[O:18])[o:19][c:13]2[c:10]1[c:9]([c:12]([c:2]([c:5]2[H:25])[H:22])/[N:17]=[N:16]/[c:11]3[c:3]([c:6]([c:14]([c:7]([c:4]3[H:24])[H:27])[Br:20])[H:26])[H:23])[H:29])[H:28]', inchi_key='NBCALFBSXDQDOI-ISLYRVAYSA-N'), OptimizationResult(type='optimization', record_id='18437906', cmiles='[H:24][c:1]1[c:3]([c:2]([c:5](=[O:20])[n:17]([c:4]1[C:15]([H:38])([H:39])[H:40])[H:44])[C:7](=[O:22])[N:19]2[C:10]([C:8]([C:13]3([C:9]([C:11]2([H:31])[H:32])([H:27])[H:28])[C:12]([N:18]([C:6](=[O:21])[O:23]3)[C:16]([H:41])([H:42])[H:43])([H:33])[H:34])([H:25])[H:26])([H:29])[H:30])[C:14]([H:35])([H:36])[H:37]', inchi_key='IWFXAKREZFBWAL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437907', cmiles='[H:24][c:1]1[c:3]([c:2]([c:5](=[O:20])[n:17]([c:4]1[C:15]([H:38])([H:39])[H:40])[H:44])[C:7](=[O:22])[N:19]2[C:10]([C:8]([C:13]3([C:9]([C:11]2([H:31])[H:32])([H:27])[H:28])[C:12]([N:18]([C:6](=[O:21])[O:23]3)[C:16]([H:41])([H:42])[H:43])([H:33])[H:34])([H:25])[H:26])([H:29])[H:30])[C:14]([H:35])([H:36])[H:37]', inchi_key='IWFXAKREZFBWAL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437908', cmiles='[H:24][c:1]1[c:3]([c:2]([c:5](=[O:20])[n:17]([c:4]1[C:15]([H:38])([H:39])[H:40])[H:44])[C:7](=[O:22])[N:19]2[C:10]([C:8]([C:13]3([C:9]([C:11]2([H:31])[H:32])([H:27])[H:28])[C:12]([N:18]([C:6](=[O:21])[O:23]3)[C:16]([H:41])([H:42])[H:43])([H:33])[H:34])([H:25])[H:26])([H:29])[H:30])[C:14]([H:35])([H:36])[H:37]', inchi_key='IWFXAKREZFBWAL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437909', cmiles='[H:24][c:1]1[c:3]([c:2]([c:5](=[O:20])[n:17]([c:4]1[C:15]([H:38])([H:39])[H:40])[H:44])[C:7](=[O:22])[N:19]2[C:10]([C:8]([C:13]3([C:9]([C:11]2([H:31])[H:32])([H:27])[H:28])[C:12]([N:18]([C:6](=[O:21])[O:23]3)[C:16]([H:41])([H:42])[H:43])([H:33])[H:34])([H:25])[H:26])([H:29])[H:30])[C:14]([H:35])([H:36])[H:37]', inchi_key='IWFXAKREZFBWAL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437910', cmiles='[H:24][c:1]1[c:3]([c:2]([c:5](=[O:20])[n:17]([c:4]1[C:15]([H:38])([H:39])[H:40])[H:44])[C:7](=[O:22])[N:19]2[C:10]([C:8]([C:13]3([C:9]([C:11]2([H:31])[H:32])([H:27])[H:28])[C:12]([N:18]([C:6](=[O:21])[O:23]3)[C:16]([H:41])([H:42])[H:43])([H:33])[H:34])([H:25])[H:26])([H:29])[H:30])[C:14]([H:35])([H:36])[H:37]', inchi_key='IWFXAKREZFBWAL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437911', cmiles='[H:24][c:1]1[c:3]([c:2]([c:5](=[O:20])[n:17]([c:4]1[C:15]([H:38])([H:39])[H:40])[H:44])[C:7](=[O:22])[N:19]2[C:10]([C:8]([C:13]3([C:9]([C:11]2([H:31])[H:32])([H:27])[H:28])[C:12]([N:18]([C:6](=[O:21])[O:23]3)[C:16]([H:41])([H:42])[H:43])([H:33])[H:34])([H:25])[H:26])([H:29])[H:30])[C:14]([H:35])([H:36])[H:37]', inchi_key='IWFXAKREZFBWAL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437912', cmiles='[H:24][c:1]1[c:3]([c:2]([c:5](=[O:20])[n:17]([c:4]1[C:15]([H:38])([H:39])[H:40])[H:44])[C:7](=[O:22])[N:19]2[C:10]([C:8]([C:13]3([C:9]([C:11]2([H:31])[H:32])([H:27])[H:28])[C:12]([N:18]([C:6](=[O:21])[O:23]3)[C:16]([H:41])([H:42])[H:43])([H:33])[H:34])([H:25])[H:26])([H:29])[H:30])[C:14]([H:35])([H:36])[H:37]', inchi_key='IWFXAKREZFBWAL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437913', cmiles='[H:24][c:1]1[c:3]([c:2]([c:5](=[O:20])[n:17]([c:4]1[C:15]([H:38])([H:39])[H:40])[H:44])[C:7](=[O:22])[N:19]2[C:10]([C:8]([C:13]3([C:9]([C:11]2([H:31])[H:32])([H:27])[H:28])[C:12]([N:18]([C:6](=[O:21])[O:23]3)[C:16]([H:41])([H:42])[H:43])([H:33])[H:34])([H:25])[H:26])([H:29])[H:30])[C:14]([H:35])([H:36])[H:37]', inchi_key='IWFXAKREZFBWAL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437914', cmiles='[H:24][c:1]1[c:3]([c:2]([c:5](=[O:20])[n:17]([c:4]1[C:15]([H:38])([H:39])[H:40])[H:44])[C:7](=[O:22])[N:19]2[C:10]([C:8]([C:13]3([C:9]([C:11]2([H:31])[H:32])([H:27])[H:28])[C:12]([N:18]([C:6](=[O:21])[O:23]3)[C:16]([H:41])([H:42])[H:43])([H:33])[H:34])([H:25])[H:26])([H:29])[H:30])[C:14]([H:35])([H:36])[H:37]', inchi_key='IWFXAKREZFBWAL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437915', cmiles='[H:24][c:1]1[c:3]([c:2]([c:5](=[O:20])[n:17]([c:4]1[C:15]([H:38])([H:39])[H:40])[H:44])[C:7](=[O:22])[N:19]2[C:10]([C:8]([C:13]3([C:9]([C:11]2([H:31])[H:32])([H:27])[H:28])[C:12]([N:18]([C:6](=[O:21])[O:23]3)[C:16]([H:41])([H:42])[H:43])([H:33])[H:34])([H:25])[H:26])([H:29])[H:30])[C:14]([H:35])([H:36])[H:37]', inchi_key='IWFXAKREZFBWAL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437916', cmiles='[H:24][c:1]1[c:3]([c:2]([c:5](=[O:20])[n:17]([c:4]1[C:15]([H:38])([H:39])[H:40])[H:44])[C:7](=[O:22])[N:19]2[C:10]([C:8]([C:13]3([C:9]([C:11]2([H:31])[H:32])([H:27])[H:28])[C:12]([N:18]([C:6](=[O:21])[O:23]3)[C:16]([H:41])([H:42])[H:43])([H:33])[H:34])([H:25])[H:26])([H:29])[H:30])[C:14]([H:35])([H:36])[H:37]', inchi_key='IWFXAKREZFBWAL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437917', cmiles='[H:24][c:1]1[c:3]([c:2]([c:5](=[O:20])[n:17]([c:4]1[C:15]([H:38])([H:39])[H:40])[H:44])[C:7](=[O:22])[N:19]2[C:10]([C:8]([C:13]3([C:9]([C:11]2([H:31])[H:32])([H:27])[H:28])[C:12]([N:18]([C:6](=[O:21])[O:23]3)[C:16]([H:41])([H:42])[H:43])([H:33])[H:34])([H:25])[H:26])([H:29])[H:30])[C:14]([H:35])([H:36])[H:37]', inchi_key='IWFXAKREZFBWAL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437918', cmiles='[H:24][c:1]1[c:3]([c:2]([c:5](=[O:20])[n:17]([c:4]1[C:15]([H:38])([H:39])[H:40])[H:44])[C:7](=[O:22])[N:19]2[C:10]([C:8]([C:13]3([C:9]([C:11]2([H:31])[H:32])([H:27])[H:28])[C:12]([N:18]([C:6](=[O:21])[O:23]3)[C:16]([H:41])([H:42])[H:43])([H:33])[H:34])([H:25])[H:26])([H:29])[H:30])[C:14]([H:35])([H:36])[H:37]', inchi_key='IWFXAKREZFBWAL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437919', cmiles='[H:24][c:1]1[c:3]([c:2]([c:5](=[O:20])[n:17]([c:4]1[C:15]([H:38])([H:39])[H:40])[H:44])[C:7](=[O:22])[N:19]2[C:10]([C:8]([C:13]3([C:9]([C:11]2([H:31])[H:32])([H:27])[H:28])[C:12]([N:18]([C:6](=[O:21])[O:23]3)[C:16]([H:41])([H:42])[H:43])([H:33])[H:34])([H:25])[H:26])([H:29])[H:30])[C:14]([H:35])([H:36])[H:37]', inchi_key='IWFXAKREZFBWAL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437920', cmiles='[H:18][C:2]1([C:3]([C:5]([C:9]2([C:4]1([H:22])[H:23])[C:8]([N:14]([C:6]([C:7]([N:15]2[C:1](=[O:16])[O:17][C:13]([C:10]([H:32])([H:33])[H:34])([C:11]([H:35])([H:36])[H:37])[C:12]([H:38])([H:39])[H:40])([H:28])[H:29])([H:26])[H:27])[H:41])([H:30])[H:31])([H:24])[H:25])([H:20])[H:21])[H:19]', inchi_key='ZFRIOZGQSDKGRT-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437921', cmiles='[H:18][C:2]1([C:3]([C:5]([C:9]2([C:4]1([H:22])[H:23])[C:8]([N:14]([C:6]([C:7]([N:15]2[C:1](=[O:16])[O:17][C:13]([C:10]([H:32])([H:33])[H:34])([C:11]([H:35])([H:36])[H:37])[C:12]([H:38])([H:39])[H:40])([H:28])[H:29])([H:26])[H:27])[H:41])([H:30])[H:31])([H:24])[H:25])([H:20])[H:21])[H:19]', inchi_key='ZFRIOZGQSDKGRT-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437922', cmiles='[H:18][C:2]1([C:3]([C:5]([C:9]2([C:4]1([H:22])[H:23])[C:8]([N:14]([C:6]([C:7]([N:15]2[C:1](=[O:16])[O:17][C:13]([C:10]([H:32])([H:33])[H:34])([C:11]([H:35])([H:36])[H:37])[C:12]([H:38])([H:39])[H:40])([H:28])[H:29])([H:26])[H:27])[H:41])([H:30])[H:31])([H:24])[H:25])([H:20])[H:21])[H:19]', inchi_key='ZFRIOZGQSDKGRT-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437923', cmiles='[H:18][C:2]1([C:3]([C:5]([C:9]2([C:4]1([H:22])[H:23])[C:8]([N:14]([C:6]([C:7]([N:15]2[C:1](=[O:16])[O:17][C:13]([C:10]([H:32])([H:33])[H:34])([C:11]([H:35])([H:36])[H:37])[C:12]([H:38])([H:39])[H:40])([H:28])[H:29])([H:26])[H:27])[H:41])([H:30])[H:31])([H:24])[H:25])([H:20])[H:21])[H:19]', inchi_key='ZFRIOZGQSDKGRT-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437924', cmiles='[H:18][C:2]1([C:3]([C:5]([C:9]2([C:4]1([H:22])[H:23])[C:8]([N:14]([C:6]([C:7]([N:15]2[C:1](=[O:16])[O:17][C:13]([C:10]([H:32])([H:33])[H:34])([C:11]([H:35])([H:36])[H:37])[C:12]([H:38])([H:39])[H:40])([H:28])[H:29])([H:26])[H:27])[H:41])([H:30])[H:31])([H:24])[H:25])([H:20])[H:21])[H:19]', inchi_key='ZFRIOZGQSDKGRT-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437925', cmiles='[H:18][C:2]1([C:3]([C:5]([C:9]2([C:4]1([H:22])[H:23])[C:8]([N:14]([C:6]([C:7]([N:15]2[C:1](=[O:16])[O:17][C:13]([C:10]([H:32])([H:33])[H:34])([C:11]([H:35])([H:36])[H:37])[C:12]([H:38])([H:39])[H:40])([H:28])[H:29])([H:26])[H:27])[H:41])([H:30])[H:31])([H:24])[H:25])([H:20])[H:21])[H:19]', inchi_key='ZFRIOZGQSDKGRT-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437926', cmiles='[H:15][c:2]1[c:4]([c:3]([c:7]([c:6]([c:5]1[N+:10](=[O:12])[O-:11])[O:13][C:8]([H:17])([H:18])[H:19])[F:14])[H:16])[C:1]#[N:9]', inchi_key='FJTDBKZTKOLNDJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437927', cmiles='[H:26][c:2]1[c:3]([c:5]([c:10]([c:6]([c:4]1[H:28])[H:30])[n:23]2[c:14]([c:8]([c:12]([n:21]2)[C:19]([H:38])([H:39])[H:40])/[C:15](=[N:22]\\\\[c:13]3[c:7]([c:9]4[c:11]([s:24]3)[C:17]([C:18]([C:16]4([H:32])[H:33])([H:36])[H:37])([H:34])[H:35])[C:1]#[N:20])/[H:31])[Cl:25])[H:29])[H:27]', inchi_key='ZMNUVZYXHGBFHZ-JJFYIABZSA-N'), OptimizationResult(type='optimization', record_id='18437928', cmiles='[H:26][c:2]1[c:3]([c:5]([c:10]([c:6]([c:4]1[H:28])[H:30])[n:23]2[c:14]([c:8]([c:12]([n:21]2)[C:19]([H:38])([H:39])[H:40])/[C:15](=[N:22]\\\\[c:13]3[c:7]([c:9]4[c:11]([s:24]3)[C:17]([C:18]([C:16]4([H:32])[H:33])([H:36])[H:37])([H:34])[H:35])[C:1]#[N:20])/[H:31])[Cl:25])[H:29])[H:27]', inchi_key='ZMNUVZYXHGBFHZ-JJFYIABZSA-N'), OptimizationResult(type='optimization', record_id='18437929', cmiles='[H:26][c:2]1[c:3]([c:5]([c:10]([c:6]([c:4]1[H:28])[H:30])[n:23]2[c:14]([c:8]([c:12]([n:21]2)[C:19]([H:38])([H:39])[H:40])/[C:15](=[N:22]\\\\[c:13]3[c:7]([c:9]4[c:11]([s:24]3)[C:17]([C:18]([C:16]4([H:32])[H:33])([H:36])[H:37])([H:34])[H:35])[C:1]#[N:20])/[H:31])[Cl:25])[H:29])[H:27]', inchi_key='ZMNUVZYXHGBFHZ-JJFYIABZSA-N'), OptimizationResult(type='optimization', record_id='18437930', cmiles='[H:26][c:2]1[c:3]([c:5]([c:10]([c:6]([c:4]1[H:28])[H:30])[n:23]2[c:14]([c:8]([c:12]([n:21]2)[C:19]([H:38])([H:39])[H:40])/[C:15](=[N:22]\\\\[c:13]3[c:7]([c:9]4[c:11]([s:24]3)[C:17]([C:18]([C:16]4([H:32])[H:33])([H:36])[H:37])([H:34])[H:35])[C:1]#[N:20])/[H:31])[Cl:25])[H:29])[H:27]', inchi_key='ZMNUVZYXHGBFHZ-JJFYIABZSA-N'), OptimizationResult(type='optimization', record_id='18437931', cmiles='[H:14][c:2]1[c:3]([c:7]([c:4]([c:6]([c:5]1[O:11][C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:1]#[N:10])[F:12])[H:16])[Cl:13])[H:15]', inchi_key='YYMSBFOYQOXXRN-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437932', cmiles='[H:14][c:2]1[c:3]([c:7]([c:4]([c:6]([c:5]1[O:11][C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:1]#[N:10])[F:12])[H:16])[Cl:13])[H:15]', inchi_key='YYMSBFOYQOXXRN-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437933', cmiles='[H:14][c:2]1[c:3]([c:7]([c:4]([c:6]([c:5]1[O:11][C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:1]#[N:10])[F:12])[H:16])[Cl:13])[H:15]', inchi_key='YYMSBFOYQOXXRN-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437934', cmiles='[H:14][c:2]1[c:3]([c:7]([c:4]([c:6]([c:5]1[O:11][C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:1]#[N:10])[F:12])[H:16])[Cl:13])[H:15]', inchi_key='YYMSBFOYQOXXRN-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437935', cmiles='[H:14][c:2]1[c:3]([c:7]([c:4]([c:6]([c:5]1[O:11][C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:1]#[N:10])[F:12])[H:16])[Cl:13])[H:15]', inchi_key='YYMSBFOYQOXXRN-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437936', cmiles='[H:14][c:2]1[c:3]([c:7]([c:4]([c:6]([c:5]1[O:11][C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:1]#[N:10])[F:12])[H:16])[Cl:13])[H:15]', inchi_key='YYMSBFOYQOXXRN-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437937', cmiles='[H:14][c:2]1[c:3]([c:7]([c:4]([c:5]([c:6]1[C:8](=[O:11])[O:12][C:9]([H:17])([H:18])[H:19])[C:1]#[N:10])[H:16])[Br:13])[H:15]', inchi_key='APAVVMSHHACFQV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437938', cmiles='[H:14][c:2]1[c:3]([c:7]([c:4]([c:5]([c:6]1[C:8](=[O:11])[O:12][C:9]([H:17])([H:18])[H:19])[C:1]#[N:10])[H:16])[Br:13])[H:15]', inchi_key='APAVVMSHHACFQV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437939', cmiles='[H:22][c:2]1[c:4]([c:9]([c:5]([c:3]([c:7]1[C:13]([H:26])([H:27])[H:28])[H:23])[H:25])/[N:17]=[N:18]/[c:10]2[c:8]([c:6]([c:11](=[O:20])[n:19]([c:12]2[O:21][H:35])[C:15]([H:32])([H:33])[H:34])[C:1]#[N:16])[C:14]([H:29])([H:30])[H:31])[H:24]', inchi_key='PCGMMJGFYYSNKW-ISLYRVAYSA-N'), OptimizationResult(type='optimization', record_id='18437940', cmiles='[H:17][c:2]1[c:3]([c:7]([c:4]([c:5]([c:6]1[Cl:15])[N:13]([H:26])[C:8](=[O:14])[C:11]([C:1]#[N:12])([C:9]([H:20])([H:21])[H:22])[C:10]([H:23])([H:24])[H:25])[H:19])[I:16])[H:18]', inchi_key='RXFVDJZELUAYGV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437941', cmiles='[H:17][c:2]1[c:3]([c:7]([c:4]([c:5]([c:6]1[Cl:15])[N:13]([H:26])[C:8](=[O:14])[C:11]([C:1]#[N:12])([C:9]([H:20])([H:21])[H:22])[C:10]([H:23])([H:24])[H:25])[H:19])[I:16])[H:18]', inchi_key='RXFVDJZELUAYGV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437942', cmiles='[H:17][c:2]1[c:3]([c:7]([c:4]([c:5]([c:6]1[Cl:15])[N:13]([H:26])[C:8](=[O:14])[C:11]([C:1]#[N:12])([C:9]([H:20])([H:21])[H:22])[C:10]([H:23])([H:24])[H:25])[H:19])[I:16])[H:18]', inchi_key='RXFVDJZELUAYGV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437943', cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[C:16]([H:37])([H:38])[H:39])[H:24])[H:26])[N:22]([H:40])/[N:20]=[C:10](/[C:1]#[N:17])\\\\[c:8]2[n:18][n:19][c:9]3[n:21]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:25]', inchi_key='GCFYHIBFHKAVSY-RGEXLXHISA-N'), OptimizationResult(type='optimization', record_id='18437944', cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[C:16]([H:37])([H:38])[H:39])[H:24])[H:26])[N:22]([H:40])/[N:20]=[C:10](/[C:1]#[N:17])\\\\[c:8]2[n:18][n:19][c:9]3[n:21]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:25]', inchi_key='GCFYHIBFHKAVSY-RGEXLXHISA-N'), OptimizationResult(type='optimization', record_id='18437945', cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[C:16]([H:37])([H:38])[H:39])[H:24])[H:26])[N:22]([H:40])/[N:20]=[C:10](/[C:1]#[N:17])\\\\[c:8]2[n:18][n:19][c:9]3[n:21]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:25]', inchi_key='GCFYHIBFHKAVSY-RGEXLXHISA-N'), OptimizationResult(type='optimization', record_id='18437946', cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[C:16]([H:37])([H:38])[H:39])[H:24])[H:26])[N:22]([H:40])/[N:20]=[C:10](/[C:1]#[N:17])\\\\[c:8]2[n:18][n:19][c:9]3[n:21]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:25]', inchi_key='GCFYHIBFHKAVSY-RGEXLXHISA-N'), OptimizationResult(type='optimization', record_id='18437947', cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[C:16]([H:37])([H:38])[H:39])[H:24])[H:26])[N:22]([H:40])/[N:20]=[C:10](/[C:1]#[N:17])\\\\[c:8]2[n:18][n:19][c:9]3[n:21]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:25]', inchi_key='GCFYHIBFHKAVSY-RGEXLXHISA-N'), OptimizationResult(type='optimization', record_id='18437948', cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[C:16]([H:37])([H:38])[H:39])[H:24])[H:26])[N:22]([H:40])/[N:20]=[C:10](/[C:1]#[N:17])\\\\[c:8]2[n:18][n:19][c:9]3[n:21]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:25]', inchi_key='GCFYHIBFHKAVSY-RGEXLXHISA-N'), OptimizationResult(type='optimization', record_id='18437949', cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[C:16]([H:37])([H:38])[H:39])[H:24])[H:26])[N:22]([H:40])/[N:20]=[C:10](/[C:1]#[N:17])\\\\[c:8]2[n:18][n:19][c:9]3[n:21]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:25]', inchi_key='GCFYHIBFHKAVSY-RGEXLXHISA-N'), OptimizationResult(type='optimization', record_id='18437950', cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[C:16]([H:37])([H:38])[H:39])[H:24])[H:26])[N:22]([H:40])/[N:20]=[C:10](/[C:1]#[N:17])\\\\[c:8]2[n:18][n:19][c:9]3[n:21]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:25]', inchi_key='GCFYHIBFHKAVSY-RGEXLXHISA-N'), OptimizationResult(type='optimization', record_id='18437951', cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[C:16]([H:37])([H:38])[H:39])[H:24])[H:26])[N:22]([H:40])/[N:20]=[C:10](/[C:1]#[N:17])\\\\[c:8]2[n:18][n:19][c:9]3[n:21]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:25]', inchi_key='GCFYHIBFHKAVSY-RGEXLXHISA-N'), OptimizationResult(type='optimization', record_id='18437952', cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[C:16]([H:37])([H:38])[H:39])[H:24])[H:26])[N:22]([H:40])/[N:20]=[C:10](/[C:1]#[N:17])\\\\[c:8]2[n:18][n:19][c:9]3[n:21]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:25]', inchi_key='GCFYHIBFHKAVSY-RGEXLXHISA-N'), OptimizationResult(type='optimization', record_id='18437953', cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[C:16]([H:37])([H:38])[H:39])[H:24])[H:26])[N:22]([H:40])/[N:20]=[C:10](/[C:1]#[N:17])\\\\[c:8]2[n:18][n:19][c:9]3[n:21]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:25]', inchi_key='GCFYHIBFHKAVSY-RGEXLXHISA-N'), OptimizationResult(type='optimization', record_id='18437954', cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[C:16]([H:37])([H:38])[H:39])[H:24])[H:26])[N:22]([H:40])/[N:20]=[C:10](/[C:1]#[N:17])\\\\[c:8]2[n:18][n:19][c:9]3[n:21]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:25]', inchi_key='GCFYHIBFHKAVSY-RGEXLXHISA-N'), OptimizationResult(type='optimization', record_id='18437955', cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[C:16]([H:37])([H:38])[H:39])[H:24])[H:26])[N:22]([H:40])/[N:20]=[C:10](/[C:1]#[N:17])\\\\[c:8]2[n:18][n:19][c:9]3[n:21]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:25]', inchi_key='GCFYHIBFHKAVSY-RGEXLXHISA-N'), OptimizationResult(type='optimization', record_id='18437956', cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[C:16]([H:37])([H:38])[H:39])[H:24])[H:26])[N:22]([H:40])/[N:20]=[C:10](/[C:1]#[N:17])\\\\[c:8]2[n:18][n:19][c:9]3[n:21]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:25]', inchi_key='GCFYHIBFHKAVSY-RGEXLXHISA-N'), OptimizationResult(type='optimization', record_id='18437957', cmiles='[H:19][c:2]1[n:13][c:5]([c:4]([s:18]1)/[C:8](=[N:15]/[N:16]([H:29])[c:6]2[c:3]([n:14][c:7]([o:17]2)[C:10]([H:23])([H:24])[H:25])[C:1]#[N:12])/[C:11]([H:26])([H:27])[H:28])[C:9]([H:20])([H:21])[H:22]', inchi_key='PWHDQLXNHRNSAW-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18437958', cmiles='[H:19][c:2]1[n:13][c:5]([c:4]([s:18]1)/[C:8](=[N:15]/[N:16]([H:29])[c:6]2[c:3]([n:14][c:7]([o:17]2)[C:10]([H:23])([H:24])[H:25])[C:1]#[N:12])/[C:11]([H:26])([H:27])[H:28])[C:9]([H:20])([H:21])[H:22]', inchi_key='PWHDQLXNHRNSAW-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18437959', cmiles='[H:19][c:2]1[n:13][c:5]([c:4]([s:18]1)/[C:8](=[N:15]/[N:16]([H:29])[c:6]2[c:3]([n:14][c:7]([o:17]2)[C:10]([H:23])([H:24])[H:25])[C:1]#[N:12])/[C:11]([H:26])([H:27])[H:28])[C:9]([H:20])([H:21])[H:22]', inchi_key='PWHDQLXNHRNSAW-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18437960', cmiles='[H:19][c:2]1[n:13][c:5]([c:4]([s:18]1)/[C:8](=[N:15]/[N:16]([H:29])[c:6]2[c:3]([n:14][c:7]([o:17]2)[C:10]([H:23])([H:24])[H:25])[C:1]#[N:12])/[C:11]([H:26])([H:27])[H:28])[C:9]([H:20])([H:21])[H:22]', inchi_key='PWHDQLXNHRNSAW-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18437961', cmiles='[H:19][c:2]1[n:13][c:5]([c:4]([s:18]1)/[C:8](=[N:15]/[N:16]([H:29])[c:6]2[c:3]([n:14][c:7]([o:17]2)[C:10]([H:23])([H:24])[H:25])[C:1]#[N:12])/[C:11]([H:26])([H:27])[H:28])[C:9]([H:20])([H:21])[H:22]', inchi_key='PWHDQLXNHRNSAW-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18437962', cmiles='[H:19][c:2]1[n:13][c:5]([c:4]([s:18]1)/[C:8](=[N:15]/[N:16]([H:29])[c:6]2[c:3]([n:14][c:7]([o:17]2)[C:10]([H:23])([H:24])[H:25])[C:1]#[N:12])/[C:11]([H:26])([H:27])[H:28])[C:9]([H:20])([H:21])[H:22]', inchi_key='PWHDQLXNHRNSAW-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18437963', cmiles='[H:19][c:2]1[n:13][c:5]([c:4]([s:18]1)/[C:8](=[N:15]/[N:16]([H:29])[c:6]2[c:3]([n:14][c:7]([o:17]2)[C:10]([H:23])([H:24])[H:25])[C:1]#[N:12])/[C:11]([H:26])([H:27])[H:28])[C:9]([H:20])([H:21])[H:22]', inchi_key='PWHDQLXNHRNSAW-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18437964', cmiles='[H:19][c:2]1[n:13][c:5]([c:4]([s:18]1)/[C:8](=[N:15]/[N:16]([H:29])[c:6]2[c:3]([n:14][c:7]([o:17]2)[C:10]([H:23])([H:24])[H:25])[C:1]#[N:12])/[C:11]([H:26])([H:27])[H:28])[C:9]([H:20])([H:21])[H:22]', inchi_key='PWHDQLXNHRNSAW-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18437965', cmiles='[H:19][c:2]1[n:13][c:5]([c:4]([s:18]1)/[C:8](=[N:15]/[N:16]([H:29])[c:6]2[c:3]([n:14][c:7]([o:17]2)[C:10]([H:23])([H:24])[H:25])[C:1]#[N:12])/[C:11]([H:26])([H:27])[H:28])[C:9]([H:20])([H:21])[H:22]', inchi_key='PWHDQLXNHRNSAW-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18437966', cmiles='[H:19][c:2]1[n:13][c:5]([c:4]([s:18]1)/[C:8](=[N:15]/[N:16]([H:29])[c:6]2[c:3]([n:14][c:7]([o:17]2)[C:10]([H:23])([H:24])[H:25])[C:1]#[N:12])/[C:11]([H:26])([H:27])[H:28])[C:9]([H:20])([H:21])[H:22]', inchi_key='PWHDQLXNHRNSAW-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18437967', cmiles='[H:19][c:2]1[n:13][c:5]([c:4]([s:18]1)/[C:8](=[N:15]/[N:16]([H:29])[c:6]2[c:3]([n:14][c:7]([o:17]2)[C:10]([H:23])([H:24])[H:25])[C:1]#[N:12])/[C:11]([H:26])([H:27])[H:28])[C:9]([H:20])([H:21])[H:22]', inchi_key='PWHDQLXNHRNSAW-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18437968', cmiles='[H:19][c:2]1[n:13][c:5]([c:4]([s:18]1)/[C:8](=[N:15]/[N:16]([H:29])[c:6]2[c:3]([n:14][c:7]([o:17]2)[C:10]([H:23])([H:24])[H:25])[C:1]#[N:12])/[C:11]([H:26])([H:27])[H:28])[C:9]([H:20])([H:21])[H:22]', inchi_key='PWHDQLXNHRNSAW-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18437969', cmiles='[H:19][c:2]1[n:13][c:5]([c:4]([s:18]1)/[C:8](=[N:15]/[N:16]([H:29])[c:6]2[c:3]([n:14][c:7]([o:17]2)[C:10]([H:23])([H:24])[H:25])[C:1]#[N:12])/[C:11]([H:26])([H:27])[H:28])[C:9]([H:20])([H:21])[H:22]', inchi_key='PWHDQLXNHRNSAW-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18437970', cmiles='[H:19][c:2]1[n:13][c:5]([c:4]([s:18]1)/[C:8](=[N:15]/[N:16]([H:29])[c:6]2[c:3]([n:14][c:7]([o:17]2)[C:10]([H:23])([H:24])[H:25])[C:1]#[N:12])/[C:11]([H:26])([H:27])[H:28])[C:9]([H:20])([H:21])[H:22]', inchi_key='PWHDQLXNHRNSAW-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18437971', cmiles='[H:19][c:2]1[n:13][c:5]([c:4]([s:18]1)/[C:8](=[N:15]/[N:16]([H:29])[c:6]2[c:3]([n:14][c:7]([o:17]2)[C:10]([H:23])([H:24])[H:25])[C:1]#[N:12])/[C:11]([H:26])([H:27])[H:28])[C:9]([H:20])([H:21])[H:22]', inchi_key='PWHDQLXNHRNSAW-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18437972', cmiles='[H:19][c:2]1[n:13][c:5]([c:4]([s:18]1)/[C:8](=[N:15]/[N:16]([H:29])[c:6]2[c:3]([n:14][c:7]([o:17]2)[C:10]([H:23])([H:24])[H:25])[C:1]#[N:12])/[C:11]([H:26])([H:27])[H:28])[C:9]([H:20])([H:21])[H:22]', inchi_key='PWHDQLXNHRNSAW-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18437973', cmiles='[H:20][c:2]1[c:4]([c:8]([c:5]([c:3]([c:7]1[C:1]#[N:15])[H:21])[H:23])/[C:12](=[N:18]/[N:19]([H:32])[c:11]2[n:16][c:9]([c:6]([c:10]([n:17]2)[C:14]([H:29])([H:30])[H:31])[H:24])[C:13]([H:26])([H:27])[H:28])/[H:25])[H:22]', inchi_key='JUQSTRULORDUJK-CXUHLZMHSA-N'), OptimizationResult(type='optimization', record_id='18437974', cmiles='[H:20][c:2]1[c:4]([c:8]([c:5]([c:3]([c:7]1[C:1]#[N:15])[H:21])[H:23])/[C:12](=[N:18]/[N:19]([H:32])[c:11]2[n:16][c:9]([c:6]([c:10]([n:17]2)[C:14]([H:29])([H:30])[H:31])[H:24])[C:13]([H:26])([H:27])[H:28])/[H:25])[H:22]', inchi_key='JUQSTRULORDUJK-CXUHLZMHSA-N'), OptimizationResult(type='optimization', record_id='18437975', cmiles='[H:20][c:2]1[c:4]([c:8]([c:5]([c:3]([c:7]1[C:1]#[N:15])[H:21])[H:23])/[C:12](=[N:18]/[N:19]([H:32])[c:11]2[n:16][c:9]([c:6]([c:10]([n:17]2)[C:14]([H:29])([H:30])[H:31])[H:24])[C:13]([H:26])([H:27])[H:28])/[H:25])[H:22]', inchi_key='JUQSTRULORDUJK-CXUHLZMHSA-N'), OptimizationResult(type='optimization', record_id='18437976', cmiles='[H:18][c:2]1[c:3]([c:7]([c:11]([c:10]([c:6]1[H:22])[C:1]#[N:15])[c:14]2[n:16][c:12]3[c:8]([c:4]([c:5]([c:9]([c:13]3[n:17]2[H:26])[H:25])[H:21])[H:20])[H:24])[H:23])[H:19]', inchi_key='QDFTUAOALSHOGT-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437977', cmiles='[H:14][c:1]1[c:2]([c:5]([n:7][c:4]([c:3]1[N+:8](=[O:11])[O-:9])[C:6](=[O:10])[O:12][H:16])[Cl:13])[H:15]', inchi_key='MHDMSQFCLBRNES-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437978', cmiles='[H:14][c:1]1[c:2]([c:5]([n:7][c:4]([c:3]1[N+:8](=[O:11])[O-:9])[C:6](=[O:10])[O:12][H:16])[Cl:13])[H:15]', inchi_key='MHDMSQFCLBRNES-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437979', cmiles='[H:14][c:1]1[c:2]([c:5]([n:7][c:4]([c:3]1[N+:8](=[O:11])[O-:9])[C:6](=[O:10])[O:12][H:16])[Cl:13])[H:15]', inchi_key='MHDMSQFCLBRNES-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437980', cmiles='[H:17][c:1]1[c:2]([c:6]([c:8]([c:7]([c:5]1[C:10](=[O:12])[c:9]2[n:11][c:3]([c:4]([s:16]2)[H:20])[H:19])[F:14])[F:15])[F:13])[H:18]', inchi_key='NKNPQQIFIGZDJS-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437981', cmiles='[H:17][c:1]1[c:2]([c:6]([c:8]([c:7]([c:5]1[C:10](=[O:12])[c:9]2[n:11][c:3]([c:4]([s:16]2)[H:20])[H:19])[F:14])[F:15])[F:13])[H:18]', inchi_key='NKNPQQIFIGZDJS-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437982', cmiles='[H:17][c:1]1[c:2]([c:6]([c:8]([c:7]([c:5]1[C:10](=[O:12])[c:9]2[n:11][c:3]([c:4]([s:16]2)[H:20])[H:19])[F:14])[F:15])[F:13])[H:18]', inchi_key='NKNPQQIFIGZDJS-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437983', cmiles='[H:17][c:1]1[c:2]([c:6]([c:8]([c:7]([c:5]1[C:10](=[O:12])[c:9]2[n:11][c:3]([c:4]([s:16]2)[H:20])[H:19])[F:14])[F:15])[F:13])[H:18]', inchi_key='NKNPQQIFIGZDJS-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437984', cmiles='[H:17][c:1]1[c:2]([c:6]([c:8]([c:7]([c:5]1[C:10](=[O:12])[c:9]2[n:11][c:3]([c:4]([s:16]2)[H:20])[H:19])[F:14])[F:15])[F:13])[H:18]', inchi_key='NKNPQQIFIGZDJS-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437985', cmiles='[H:17][c:1]1[c:2]([c:6]([c:8]([c:7]([c:5]1[C:10](=[O:12])[c:9]2[n:11][c:3]([c:4]([s:16]2)[H:20])[H:19])[F:14])[F:15])[F:13])[H:18]', inchi_key='NKNPQQIFIGZDJS-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437986', cmiles='[H:17][c:1]1[c:2]([c:6]([c:8]([c:7]([c:5]1[C:10](=[O:12])[c:9]2[n:11][c:3]([c:4]([s:16]2)[H:20])[H:19])[F:14])[F:15])[F:13])[H:18]', inchi_key='NKNPQQIFIGZDJS-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437987', cmiles='[H:17][c:1]1[c:2]([c:6]([c:8]([c:7]([c:5]1[C:10](=[O:12])[c:9]2[n:11][c:3]([c:4]([s:16]2)[H:20])[H:19])[F:14])[F:15])[F:13])[H:18]', inchi_key='NKNPQQIFIGZDJS-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437988', cmiles='[H:12][c:1]1[c:3]([c:6]([c:4]([c:2]([c:5]1/[C:7](=[N:8]\\\\[O:10][H:18])/[N:9]([H:16])[H:17])[H:13])[H:15])[Br:11])[H:14]', inchi_key='KCHIZOZPSSURRB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437989', cmiles='[H:14][c:1]1[c:3]([c:2]([c:4]([c:5]([n:9]1)[Cl:13])[Cl:12])[C@:8]2([C:6]([C:7]([N:10]2[H:20])([H:17])[H:18])([H:15])[H:16])[H:19])[Cl:11]', inchi_key='SWYQIKPWYDXMNF-RXMQYKEDSA-N'), OptimizationResult(type='optimization', record_id='18437990', cmiles='[H:14][c:1]1[c:3]([c:2]([c:4]([c:5]([n:9]1)[Cl:13])[Cl:12])[C@:8]2([C:6]([C:7]([N:10]2[H:20])([H:17])[H:18])([H:15])[H:16])[H:19])[Cl:11]', inchi_key='SWYQIKPWYDXMNF-RXMQYKEDSA-N'), OptimizationResult(type='optimization', record_id='18437991', cmiles='[H:14][c:1]1[c:2]([c:3]([n:9][c:4]([n:8]1)[O:11][C:6]([H:15])([H:16])[H:17])[C:5](=[O:10])[O:12][C:7]([H:18])([H:19])[H:20])[Br:13]', inchi_key='SSCVAIBESXHRRL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437992', cmiles='[H:14][c:1]1[c:2]([c:3]([n:9][c:4]([n:8]1)[O:11][C:6]([H:15])([H:16])[H:17])[C:5](=[O:10])[O:12][C:7]([H:18])([H:19])[H:20])[Br:13]', inchi_key='SSCVAIBESXHRRL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437993', cmiles='[H:43][C@@:13]12[C@:15]([C:12]([N@:19]([C:9]([C:8]1([H:33])[H:34])([H:35])[H:36])[C:17]([H:47])([H:48])[H:49])([H:41])[H:42])([C:11]([N:18]([C:10]2([H:37])[H:38])[C:1](=[O:20])[C:14]3([C:6]([C:4]([C:3]([C:5]([C:7]3([H:31])[H:32])([H:27])[H:28])([H:23])[H:24])([H:25])[H:26])([H:29])[H:30])[C:16]([H:44])([H:45])[H:46])([H:39])[H:40])[C:2](=[O:21])[O:22][H:50]', inchi_key='HJYNTEVWPICQOB-DYVFJYSZSA-N'), OptimizationResult(type='optimization', record_id='18437994', cmiles='[H:43][C@@:13]12[C@:15]([C:12]([N@:19]([C:9]([C:8]1([H:33])[H:34])([H:35])[H:36])[C:17]([H:47])([H:48])[H:49])([H:41])[H:42])([C:11]([N:18]([C:10]2([H:37])[H:38])[C:1](=[O:20])[C:14]3([C:6]([C:4]([C:3]([C:5]([C:7]3([H:31])[H:32])([H:27])[H:28])([H:23])[H:24])([H:25])[H:26])([H:29])[H:30])[C:16]([H:44])([H:45])[H:46])([H:39])[H:40])[C:2](=[O:21])[O:22][H:50]', inchi_key='HJYNTEVWPICQOB-DYVFJYSZSA-N'), OptimizationResult(type='optimization', record_id='18437995', cmiles='[H:43][C@@:13]12[C@:15]([C:12]([N@:19]([C:9]([C:8]1([H:33])[H:34])([H:35])[H:36])[C:17]([H:47])([H:48])[H:49])([H:41])[H:42])([C:11]([N:18]([C:10]2([H:37])[H:38])[C:1](=[O:20])[C:14]3([C:6]([C:4]([C:3]([C:5]([C:7]3([H:31])[H:32])([H:27])[H:28])([H:23])[H:24])([H:25])[H:26])([H:29])[H:30])[C:16]([H:44])([H:45])[H:46])([H:39])[H:40])[C:2](=[O:21])[O:22][H:50]', inchi_key='HJYNTEVWPICQOB-DYVFJYSZSA-N'), OptimizationResult(type='optimization', record_id='18437996', cmiles='[H:43][C@@:13]12[C@:15]([C:12]([N@:19]([C:9]([C:8]1([H:33])[H:34])([H:35])[H:36])[C:17]([H:47])([H:48])[H:49])([H:41])[H:42])([C:11]([N:18]([C:10]2([H:37])[H:38])[C:1](=[O:20])[C:14]3([C:6]([C:4]([C:3]([C:5]([C:7]3([H:31])[H:32])([H:27])[H:28])([H:23])[H:24])([H:25])[H:26])([H:29])[H:30])[C:16]([H:44])([H:45])[H:46])([H:39])[H:40])[C:2](=[O:21])[O:22][H:50]', inchi_key='HJYNTEVWPICQOB-DYVFJYSZSA-N'), OptimizationResult(type='optimization', record_id='18437997', cmiles='[H:19][c:1]1[c:2]([c:5]2[c:6]([c:8]([c:3]1[H:21])[Br:18])[n:14]([c:4]([c:7]2[O:16][H:32])[H:22])[C:9](=[O:15])[O:17][C:13]([C:10]([H:23])([H:24])[H:25])([C:11]([H:26])([H:27])[H:28])[C:12]([H:29])([H:30])[H:31])[H:20]', inchi_key='NVGOTYUVLHTFSJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437998', cmiles='[H:19][c:1]1[c:2]([c:5]2[c:6]([c:8]([c:3]1[H:21])[Br:18])[n:14]([c:4]([c:7]2[O:16][H:32])[H:22])[C:9](=[O:15])[O:17][C:13]([C:10]([H:23])([H:24])[H:25])([C:11]([H:26])([H:27])[H:28])[C:12]([H:29])([H:30])[H:31])[H:20]', inchi_key='NVGOTYUVLHTFSJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18437999', cmiles='[H:15][c:1]1[c:2]([c:5]([s:13][c:3]1[H:17])/[C:8](=[N:11]\\\\[N:12]([H:23])[c:7]2[n:10][c:6]([c:4]([s:14]2)[H:18])[C:9]([H:20])([H:21])[H:22])/[H:19])[H:16]', inchi_key='GAHVWBBCLMJFJM-YHYXMXQVSA-N'), OptimizationResult(type='optimization', record_id='18438000', cmiles='[H:15][c:1]1[c:2]([c:5]([s:13][c:3]1[H:17])/[C:8](=[N:11]\\\\[N:12]([H:23])[c:7]2[n:10][c:6]([c:4]([s:14]2)[H:18])[C:9]([H:20])([H:21])[H:22])/[H:19])[H:16]', inchi_key='GAHVWBBCLMJFJM-YHYXMXQVSA-N'), OptimizationResult(type='optimization', record_id='18438001', cmiles='[H:15][c:1]1[c:2]([c:5]([s:13][c:3]1[H:17])/[C:8](=[N:11]\\\\[N:12]([H:23])[c:7]2[n:10][c:6]([c:4]([s:14]2)[H:18])[C:9]([H:20])([H:21])[H:22])/[H:19])[H:16]', inchi_key='GAHVWBBCLMJFJM-YHYXMXQVSA-N'), OptimizationResult(type='optimization', record_id='18438002', cmiles='[H:15][c:1]1[c:2]([c:5]([s:13][c:3]1[H:17])/[C:8](=[N:11]\\\\[N:12]([H:23])[c:7]2[n:10][c:6]([c:4]([s:14]2)[H:18])[C:9]([H:20])([H:21])[H:22])/[H:19])[H:16]', inchi_key='GAHVWBBCLMJFJM-YHYXMXQVSA-N'), OptimizationResult(type='optimization', record_id='18438003', cmiles='[H:15][c:1]1[c:2]([c:5]([s:13][c:3]1[H:17])/[C:8](=[N:11]\\\\[N:12]([H:23])[c:7]2[n:10][c:6]([c:4]([s:14]2)[H:18])[C:9]([H:20])([H:21])[H:22])/[H:19])[H:16]', inchi_key='GAHVWBBCLMJFJM-YHYXMXQVSA-N'), OptimizationResult(type='optimization', record_id='18438004', cmiles='[H:15][c:1]1[c:2]([c:5]([s:13][c:3]1[H:17])/[C:8](=[N:11]\\\\[N:12]([H:23])[c:7]2[n:10][c:6]([c:4]([s:14]2)[H:18])[C:9]([H:20])([H:21])[H:22])/[H:19])[H:16]', inchi_key='GAHVWBBCLMJFJM-YHYXMXQVSA-N'), OptimizationResult(type='optimization', record_id='18438005', cmiles='[H:15][c:1]1[c:2]([c:5]([s:13][c:3]1[H:17])/[C:8](=[N:11]\\\\[N:12]([H:23])[c:7]2[n:10][c:6]([c:4]([s:14]2)[H:18])[C:9]([H:20])([H:21])[H:22])/[H:19])[H:16]', inchi_key='GAHVWBBCLMJFJM-YHYXMXQVSA-N'), OptimizationResult(type='optimization', record_id='18438006', cmiles='[H:15][c:1]1[c:2]([c:5]([s:13][c:3]1[H:17])/[C:8](=[N:11]\\\\[N:12]([H:23])[c:7]2[n:10][c:6]([c:4]([s:14]2)[H:18])[C:9]([H:20])([H:21])[H:22])/[H:19])[H:16]', inchi_key='GAHVWBBCLMJFJM-YHYXMXQVSA-N'), OptimizationResult(type='optimization', record_id='18438007', cmiles='[H:15][c:1]1[c:2]([c:5]([s:13][c:3]1[H:17])/[C:8](=[N:11]\\\\[N:12]([H:23])[c:7]2[n:10][c:6]([c:4]([s:14]2)[H:18])[C:9]([H:20])([H:21])[H:22])/[H:19])[H:16]', inchi_key='GAHVWBBCLMJFJM-YHYXMXQVSA-N'), OptimizationResult(type='optimization', record_id='18438008', cmiles='[H:15][c:1]1[c:2]([c:5]([s:13][c:3]1[H:17])/[C:8](=[N:11]\\\\[N:12]([H:23])[c:7]2[n:10][c:6]([c:4]([s:14]2)[H:18])[C:9]([H:20])([H:21])[H:22])/[H:19])[H:16]', inchi_key='GAHVWBBCLMJFJM-YHYXMXQVSA-N'), OptimizationResult(type='optimization', record_id='18438009', cmiles='[H:15][c:1]1[c:2]([c:5]([s:13][c:3]1[H:17])/[C:8](=[N:11]\\\\[N:12]([H:23])[c:7]2[n:10][c:6]([c:4]([s:14]2)[H:18])[C:9]([H:20])([H:21])[H:22])/[H:19])[H:16]', inchi_key='GAHVWBBCLMJFJM-YHYXMXQVSA-N'), OptimizationResult(type='optimization', record_id='18438010', cmiles='[H:15][c:1]1[c:2]([c:5]([s:13][c:3]1[H:17])/[C:8](=[N:11]\\\\[N:12]([H:23])[c:7]2[n:10][c:6]([c:4]([s:14]2)[H:18])[C:9]([H:20])([H:21])[H:22])/[H:19])[H:16]', inchi_key='GAHVWBBCLMJFJM-YHYXMXQVSA-N'), OptimizationResult(type='optimization', record_id='18438011', cmiles='[H:15][c:1]1[c:2]([c:5]([s:13][c:3]1[H:17])/[C:8](=[N:11]\\\\[N:12]([H:23])[c:7]2[n:10][c:6]([c:4]([s:14]2)[H:18])[C:9]([H:20])([H:21])[H:22])/[H:19])[H:16]', inchi_key='GAHVWBBCLMJFJM-YHYXMXQVSA-N'), OptimizationResult(type='optimization', record_id='18438012', cmiles='[H:8][c:1]1[c:2]([s:7][c:3]([n:5]1)[C:4](=[O:6])[H:10])[H:9]', inchi_key='ZGTFNNUASMWGTM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438058', cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[N+:12](=[O:16])[O-:14])[H:21])[c:7]2[n:9][c:8]([n:10][n:11]2[H:22])[N+:13](=[O:17])[O-:15])[H:19]', inchi_key='NGLKJOZBEWWSRB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438059', cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[N+:12](=[O:16])[O-:14])[H:21])[c:7]2[n:9][c:8]([n:10][n:11]2[H:22])[N+:13](=[O:17])[O-:15])[H:19]', inchi_key='NGLKJOZBEWWSRB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438060', cmiles='[H:9][C:3]([H:10])([H:11])[c:1]1[n:5][c:2]([n:7]([n:6]1)[H:14])[C:4]([H:12])([H:13])[N:8]([H:15])[H:16]', inchi_key='YADGRHBCQYSHSZ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438061', cmiles='[H:9][C:3]([H:10])([H:11])[c:1]1[n:5][c:2]([n:7]([n:6]1)[H:14])[C:4]([H:12])([H:13])[N:8]([H:15])[H:16]', inchi_key='YADGRHBCQYSHSZ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438062', cmiles='[H:9][c:1]1[c:2]([n:7]([c:3]([n:5]1)/[C:4](=[N:6]\\\\[O:8][H:13])/[H:11])[H:12])[H:10]', inchi_key='UFKWQRUCZNBSDY-CLTKARDFSA-N'), OptimizationResult(type='optimization', record_id='18438063', cmiles='[H:9][c:1]1[c:2]([n:7]([c:3]([n:5]1)/[C:4](=[N:6]\\\\[O:8][H:13])/[H:11])[H:12])[H:10]', inchi_key='UFKWQRUCZNBSDY-CLTKARDFSA-N'), OptimizationResult(type='optimization', record_id='18438064', cmiles='[H:21][C:5]1([C:6]([C:10]([C:12]2([C:9]1([H:29])[H:30])[C:3](=[O:18])[N:17]([C:4](=[O:19])[N:16]2[H:36])[C:13]([H:34])([H:35])[c:2]3[n:14][c:1]([o:20][n:15]3)[C:11]4([C:7]([C:8]4([H:27])[H:28])([H:25])[H:26])[H:33])([H:31])[H:32])([H:23])[H:24])[H:22]', inchi_key='RHLZHSRZAQYIPB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438065', cmiles='[H:21][C:5]1([C:6]([C:10]([C:12]2([C:9]1([H:29])[H:30])[C:3](=[O:18])[N:17]([C:4](=[O:19])[N:16]2[H:36])[C:13]([H:34])([H:35])[c:2]3[n:14][c:1]([o:20][n:15]3)[C:11]4([C:7]([C:8]4([H:27])[H:28])([H:25])[H:26])[H:33])([H:31])[H:32])([H:23])[H:24])[H:22]', inchi_key='RHLZHSRZAQYIPB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438066', cmiles='[H:21][C:5]1([C:6]([C:10]([C:12]2([C:9]1([H:29])[H:30])[C:3](=[O:18])[N:17]([C:4](=[O:19])[N:16]2[H:36])[C:13]([H:34])([H:35])[c:2]3[n:14][c:1]([o:20][n:15]3)[C:11]4([C:7]([C:8]4([H:27])[H:28])([H:25])[H:26])[H:33])([H:31])[H:32])([H:23])[H:24])[H:22]', inchi_key='RHLZHSRZAQYIPB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438067', cmiles='[H:21][C:5]1([C:6]([C:10]([C:12]2([C:9]1([H:29])[H:30])[C:3](=[O:18])[N:17]([C:4](=[O:19])[N:16]2[H:36])[C:13]([H:34])([H:35])[c:2]3[n:14][c:1]([o:20][n:15]3)[C:11]4([C:7]([C:8]4([H:27])[H:28])([H:25])[H:26])[H:33])([H:31])[H:32])([H:23])[H:24])[H:22]', inchi_key='RHLZHSRZAQYIPB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438068', cmiles='[H:21][C:5]1([C:6]([C:10]([C:12]2([C:9]1([H:29])[H:30])[C:3](=[O:18])[N:17]([C:4](=[O:19])[N:16]2[H:36])[C:13]([H:34])([H:35])[c:2]3[n:14][c:1]([o:20][n:15]3)[C:11]4([C:7]([C:8]4([H:27])[H:28])([H:25])[H:26])[H:33])([H:31])[H:32])([H:23])[H:24])[H:22]', inchi_key='RHLZHSRZAQYIPB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438069', cmiles='[H:21][C:5]1([C:6]([C:10]([C:12]2([C:9]1([H:29])[H:30])[C:3](=[O:18])[N:17]([C:4](=[O:19])[N:16]2[H:36])[C:13]([H:34])([H:35])[c:2]3[n:14][c:1]([o:20][n:15]3)[C:11]4([C:7]([C:8]4([H:27])[H:28])([H:25])[H:26])[H:33])([H:31])[H:32])([H:23])[H:24])[H:22]', inchi_key='RHLZHSRZAQYIPB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438070', cmiles='[H:21][C:5]1([C:6]([C:10]([C:12]2([C:9]1([H:29])[H:30])[C:3](=[O:18])[N:17]([C:4](=[O:19])[N:16]2[H:36])[C:13]([H:34])([H:35])[c:2]3[n:14][c:1]([o:20][n:15]3)[C:11]4([C:7]([C:8]4([H:27])[H:28])([H:25])[H:26])[H:33])([H:31])[H:32])([H:23])[H:24])[H:22]', inchi_key='RHLZHSRZAQYIPB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438071', cmiles='[H:21][C:5]1([C:6]([C:10]([C:12]2([C:9]1([H:29])[H:30])[C:3](=[O:18])[N:17]([C:4](=[O:19])[N:16]2[H:36])[C:13]([H:34])([H:35])[c:2]3[n:14][c:1]([o:20][n:15]3)[C:11]4([C:7]([C:8]4([H:27])[H:28])([H:25])[H:26])[H:33])([H:31])[H:32])([H:23])[H:24])[H:22]', inchi_key='RHLZHSRZAQYIPB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438072', cmiles='[H:21][C:5]1([C:6]([C:10]([C:12]2([C:9]1([H:29])[H:30])[C:3](=[O:18])[N:17]([C:4](=[O:19])[N:16]2[H:36])[C:13]([H:34])([H:35])[c:2]3[n:14][c:1]([o:20][n:15]3)[C:11]4([C:7]([C:8]4([H:27])[H:28])([H:25])[H:26])[H:33])([H:31])[H:32])([H:23])[H:24])[H:22]', inchi_key='RHLZHSRZAQYIPB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438073', cmiles='[H:21][C:5]1([C:6]([C:10]([C:12]2([C:9]1([H:29])[H:30])[C:3](=[O:18])[N:17]([C:4](=[O:19])[N:16]2[H:36])[C:13]([H:34])([H:35])[c:2]3[n:14][c:1]([o:20][n:15]3)[C:11]4([C:7]([C:8]4([H:27])[H:28])([H:25])[H:26])[H:33])([H:31])[H:32])([H:23])[H:24])[H:22]', inchi_key='RHLZHSRZAQYIPB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438074', cmiles='[H:21][C:5]1([C:6]([C:10]([C:12]2([C:9]1([H:29])[H:30])[C:3](=[O:18])[N:17]([C:4](=[O:19])[N:16]2[H:36])[C:13]([H:34])([H:35])[c:2]3[n:14][c:1]([o:20][n:15]3)[C:11]4([C:7]([C:8]4([H:27])[H:28])([H:25])[H:26])[H:33])([H:31])[H:32])([H:23])[H:24])[H:22]', inchi_key='RHLZHSRZAQYIPB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438075', cmiles='[H:21][C:5]1([C:6]([C:10]([C:12]2([C:9]1([H:29])[H:30])[C:3](=[O:18])[N:17]([C:4](=[O:19])[N:16]2[H:36])[C:13]([H:34])([H:35])[c:2]3[n:14][c:1]([o:20][n:15]3)[C:11]4([C:7]([C:8]4([H:27])[H:28])([H:25])[H:26])[H:33])([H:31])[H:32])([H:23])[H:24])[H:22]', inchi_key='RHLZHSRZAQYIPB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438076', cmiles='[H:21][C:5]1([C:6]([C:10]([C:12]2([C:9]1([H:29])[H:30])[C:3](=[O:18])[N:17]([C:4](=[O:19])[N:16]2[H:36])[C:13]([H:34])([H:35])[c:2]3[n:14][c:1]([o:20][n:15]3)[C:11]4([C:7]([C:8]4([H:27])[H:28])([H:25])[H:26])[H:33])([H:31])[H:32])([H:23])[H:24])[H:22]', inchi_key='RHLZHSRZAQYIPB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438077', cmiles='[H:21][C:5]1([C:6]([C:10]([C:12]2([C:9]1([H:29])[H:30])[C:3](=[O:18])[N:17]([C:4](=[O:19])[N:16]2[H:36])[C:13]([H:34])([H:35])[c:2]3[n:14][c:1]([o:20][n:15]3)[C:11]4([C:7]([C:8]4([H:27])[H:28])([H:25])[H:26])[H:33])([H:31])[H:32])([H:23])[H:24])[H:22]', inchi_key='RHLZHSRZAQYIPB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438078', cmiles='[H:13][c:1]1[c:2]([c:5]([c:6]([c:3]([c:4]1/[C:7](=[N:8]\\\\[O:10][H:18])/[N:9]([H:16])[H:17])[H:15])[Br:12])[F:11])[H:14]', inchi_key='VDRMGMVSAHIQPD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438079', cmiles='[H:13][c:1]1[c:2]([c:5]([c:6]([c:3]([c:4]1/[C:7](=[N:8]\\\\[O:10][H:18])/[N:9]([H:16])[H:17])[H:15])[Br:12])[F:11])[H:14]', inchi_key='VDRMGMVSAHIQPD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438080', cmiles='[H:26][c:1]1[c:2]([c:4]([c:8]2[c:7]([c:3]1[H:28])[c:5]([c:6]([c:11]([c:9]2/[C:17](=[N:19]/[c:10]3[c:12]([c:14]([c:16]([c:15]([c:13]3[F:22])[F:24])[F:25])[F:23])[F:21])/[H:32])[O:20][C:18]([H:33])([H:34])[H:35])[H:31])[H:30])[H:29])[H:27]', inchi_key='SWGKJUBQDOWRBA-KTZMUZOWSA-N'), OptimizationResult(type='optimization', record_id='18438081', cmiles='[H:26][c:1]1[c:2]([c:4]([c:8]2[c:7]([c:3]1[H:28])[c:5]([c:6]([c:11]([c:9]2/[C:17](=[N:19]/[c:10]3[c:12]([c:14]([c:16]([c:15]([c:13]3[F:22])[F:24])[F:25])[F:23])[F:21])/[H:32])[O:20][C:18]([H:33])([H:34])[H:35])[H:31])[H:30])[H:29])[H:27]', inchi_key='SWGKJUBQDOWRBA-KTZMUZOWSA-N'), OptimizationResult(type='optimization', record_id='18438082', cmiles='[H:26][c:1]1[c:2]([c:4]([c:8]2[c:7]([c:3]1[H:28])[c:5]([c:6]([c:11]([c:9]2/[C:17](=[N:19]/[c:10]3[c:12]([c:14]([c:16]([c:15]([c:13]3[F:22])[F:24])[F:25])[F:23])[F:21])/[H:32])[O:20][C:18]([H:33])([H:34])[H:35])[H:31])[H:30])[H:29])[H:27]', inchi_key='SWGKJUBQDOWRBA-KTZMUZOWSA-N'), OptimizationResult(type='optimization', record_id='18438083', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[c:7]3[c:10]([n:20]2[H:40])[C:14]([C:17]([N:21]([C:13]3([H:29])[H:30])[C:12](=[O:22])[c:9]4[c:5]([c:11]([o:23][n:19]4)[C:18]5([C:15]([C:16]5([H:35])[H:36])([H:33])[H:34])[H:39])[H:28])([H:37])[H:38])([H:31])[H:32])[H:27])[H:25]', inchi_key='OJOHWWUCBXZVHB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438084', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[c:7]3[c:10]([n:20]2[H:40])[C:14]([C:17]([N:21]([C:13]3([H:29])[H:30])[C:12](=[O:22])[c:9]4[c:5]([c:11]([o:23][n:19]4)[C:18]5([C:15]([C:16]5([H:35])[H:36])([H:33])[H:34])[H:39])[H:28])([H:37])[H:38])([H:31])[H:32])[H:27])[H:25]', inchi_key='OJOHWWUCBXZVHB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438085', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[c:7]3[c:10]([n:20]2[H:40])[C:14]([C:17]([N:21]([C:13]3([H:29])[H:30])[C:12](=[O:22])[c:9]4[c:5]([c:11]([o:23][n:19]4)[C:18]5([C:15]([C:16]5([H:35])[H:36])([H:33])[H:34])[H:39])[H:28])([H:37])[H:38])([H:31])[H:32])[H:27])[H:25]', inchi_key='OJOHWWUCBXZVHB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438086', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[c:7]3[c:10]([n:20]2[H:40])[C:14]([C:17]([N:21]([C:13]3([H:29])[H:30])[C:12](=[O:22])[c:9]4[c:5]([c:11]([o:23][n:19]4)[C:18]5([C:15]([C:16]5([H:35])[H:36])([H:33])[H:34])[H:39])[H:28])([H:37])[H:38])([H:31])[H:32])[H:27])[H:25]', inchi_key='OJOHWWUCBXZVHB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438087', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[c:7]3[c:10]([n:20]2[H:40])[C:14]([C:17]([N:21]([C:13]3([H:29])[H:30])[C:12](=[O:22])[c:9]4[c:5]([c:11]([o:23][n:19]4)[C:18]5([C:15]([C:16]5([H:35])[H:36])([H:33])[H:34])[H:39])[H:28])([H:37])[H:38])([H:31])[H:32])[H:27])[H:25]', inchi_key='OJOHWWUCBXZVHB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438088', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[c:7]3[c:10]([n:20]2[H:40])[C:14]([C:17]([N:21]([C:13]3([H:29])[H:30])[C:12](=[O:22])[c:9]4[c:5]([c:11]([o:23][n:19]4)[C:18]5([C:15]([C:16]5([H:35])[H:36])([H:33])[H:34])[H:39])[H:28])([H:37])[H:38])([H:31])[H:32])[H:27])[H:25]', inchi_key='OJOHWWUCBXZVHB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438089', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[c:7]3[c:10]([n:20]2[H:40])[C:14]([C:17]([N:21]([C:13]3([H:29])[H:30])[C:12](=[O:22])[c:9]4[c:5]([c:11]([o:23][n:19]4)[C:18]5([C:15]([C:16]5([H:35])[H:36])([H:33])[H:34])[H:39])[H:28])([H:37])[H:38])([H:31])[H:32])[H:27])[H:25]', inchi_key='OJOHWWUCBXZVHB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438090', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[c:7]3[c:10]([n:20]2[H:40])[C:14]([C:17]([N:21]([C:13]3([H:29])[H:30])[C:12](=[O:22])[c:9]4[c:5]([c:11]([o:23][n:19]4)[C:18]5([C:15]([C:16]5([H:35])[H:36])([H:33])[H:34])[H:39])[H:28])([H:37])[H:38])([H:31])[H:32])[H:27])[H:25]', inchi_key='OJOHWWUCBXZVHB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438091', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[c:7]3[c:10]([n:20]2[H:40])[C:14]([C:17]([N:21]([C:13]3([H:29])[H:30])[C:12](=[O:22])[c:9]4[c:5]([c:11]([o:23][n:19]4)[C:18]5([C:15]([C:16]5([H:35])[H:36])([H:33])[H:34])[H:39])[H:28])([H:37])[H:38])([H:31])[H:32])[H:27])[H:25]', inchi_key='OJOHWWUCBXZVHB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438092', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[c:7]3[c:10]([n:20]2[H:40])[C:14]([C:17]([N:21]([C:13]3([H:29])[H:30])[C:12](=[O:22])[c:9]4[c:5]([c:11]([o:23][n:19]4)[C:18]5([C:15]([C:16]5([H:35])[H:36])([H:33])[H:34])[H:39])[H:28])([H:37])[H:38])([H:31])[H:32])[H:27])[H:25]', inchi_key='OJOHWWUCBXZVHB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438093', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[c:7]3[c:10]([n:20]2[H:40])[C:14]([C:17]([N:21]([C:13]3([H:29])[H:30])[C:12](=[O:22])[c:9]4[c:5]([c:11]([o:23][n:19]4)[C:18]5([C:15]([C:16]5([H:35])[H:36])([H:33])[H:34])[H:39])[H:28])([H:37])[H:38])([H:31])[H:32])[H:27])[H:25]', inchi_key='OJOHWWUCBXZVHB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438094', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[c:7]3[c:10]([n:20]2[H:40])[C:14]([C:17]([N:21]([C:13]3([H:29])[H:30])[C:12](=[O:22])[c:9]4[c:5]([c:11]([o:23][n:19]4)[C:18]5([C:15]([C:16]5([H:35])[H:36])([H:33])[H:34])[H:39])[H:28])([H:37])[H:38])([H:31])[H:32])[H:27])[H:25]', inchi_key='OJOHWWUCBXZVHB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438095', cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[c:7]3[c:10]([n:20]2[H:40])[C:14]([C:17]([N:21]([C:13]3([H:29])[H:30])[C:12](=[O:22])[c:9]4[c:5]([c:11]([o:23][n:19]4)[C:18]5([C:15]([C:16]5([H:35])[H:36])([H:33])[H:34])[H:39])[H:28])([H:37])[H:38])([H:31])[H:32])[H:27])[H:25]', inchi_key='OJOHWWUCBXZVHB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438096', cmiles='[H:20][c:1]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:24])/[C:14](=[N:16]\\\\[N:17]([H:29])[c:13]2[n:15][c:10]3[c:6]([c:2]([c:3]([c:7]([c:11]3[o:18]2)[H:26])[H:22])[H:21])[H:25])/[H:28])[Br:19])[H:27])[H:23]', inchi_key='RCWXPSMXNMRUDU-SXGWCWSVSA-N'), OptimizationResult(type='optimization', record_id='18438097', cmiles='[H:20][c:1]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:24])/[C:14](=[N:16]\\\\[N:17]([H:29])[c:13]2[n:15][c:10]3[c:6]([c:2]([c:3]([c:7]([c:11]3[o:18]2)[H:26])[H:22])[H:21])[H:25])/[H:28])[Br:19])[H:27])[H:23]', inchi_key='RCWXPSMXNMRUDU-SXGWCWSVSA-N'), OptimizationResult(type='optimization', record_id='18438098', cmiles='[H:20][c:1]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:24])/[C:14](=[N:16]\\\\[N:17]([H:29])[c:13]2[n:15][c:10]3[c:6]([c:2]([c:3]([c:7]([c:11]3[o:18]2)[H:26])[H:22])[H:21])[H:25])/[H:28])[Br:19])[H:27])[H:23]', inchi_key='RCWXPSMXNMRUDU-SXGWCWSVSA-N'), OptimizationResult(type='optimization', record_id='18438099', cmiles='[H:20][c:1]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:24])/[C:14](=[N:16]\\\\[N:17]([H:29])[c:13]2[n:15][c:10]3[c:6]([c:2]([c:3]([c:7]([c:11]3[o:18]2)[H:26])[H:22])[H:21])[H:25])/[H:28])[Br:19])[H:27])[H:23]', inchi_key='RCWXPSMXNMRUDU-SXGWCWSVSA-N'), OptimizationResult(type='optimization', record_id='18438100', cmiles='[H:20][c:1]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:24])/[C:14](=[N:16]\\\\[N:17]([H:29])[c:13]2[n:15][c:10]3[c:6]([c:2]([c:3]([c:7]([c:11]3[o:18]2)[H:26])[H:22])[H:21])[H:25])/[H:28])[Br:19])[H:27])[H:23]', inchi_key='RCWXPSMXNMRUDU-SXGWCWSVSA-N'), OptimizationResult(type='optimization', record_id='18438101', cmiles='[H:20][c:1]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:24])/[C:14](=[N:16]\\\\[N:17]([H:29])[c:13]2[n:15][c:10]3[c:6]([c:2]([c:3]([c:7]([c:11]3[o:18]2)[H:26])[H:22])[H:21])[H:25])/[H:28])[Br:19])[H:27])[H:23]', inchi_key='RCWXPSMXNMRUDU-SXGWCWSVSA-N'), OptimizationResult(type='optimization', record_id='18438102', cmiles='[H:20][c:1]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:24])/[C:14](=[N:16]\\\\[N:17]([H:29])[c:13]2[n:15][c:10]3[c:6]([c:2]([c:3]([c:7]([c:11]3[o:18]2)[H:26])[H:22])[H:21])[H:25])/[H:28])[Br:19])[H:27])[H:23]', inchi_key='RCWXPSMXNMRUDU-SXGWCWSVSA-N'), OptimizationResult(type='optimization', record_id='18438103', cmiles='[H:20][c:1]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:24])/[C:14](=[N:16]\\\\[N:17]([H:29])[c:13]2[n:15][c:10]3[c:6]([c:2]([c:3]([c:7]([c:11]3[o:18]2)[H:26])[H:22])[H:21])[H:25])/[H:28])[Br:19])[H:27])[H:23]', inchi_key='RCWXPSMXNMRUDU-SXGWCWSVSA-N'), OptimizationResult(type='optimization', record_id='18438104', cmiles='[H:20][c:1]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:24])/[C:14](=[N:16]\\\\[N:17]([H:29])[c:13]2[n:15][c:10]3[c:6]([c:2]([c:3]([c:7]([c:11]3[o:18]2)[H:26])[H:22])[H:21])[H:25])/[H:28])[Br:19])[H:27])[H:23]', inchi_key='RCWXPSMXNMRUDU-SXGWCWSVSA-N'), OptimizationResult(type='optimization', record_id='18438105', cmiles='[H:20][c:1]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:24])/[C:14](=[N:16]\\\\[N:17]([H:29])[c:13]2[n:15][c:10]3[c:6]([c:2]([c:3]([c:7]([c:11]3[o:18]2)[H:26])[H:22])[H:21])[H:25])/[H:28])[Br:19])[H:27])[H:23]', inchi_key='RCWXPSMXNMRUDU-SXGWCWSVSA-N'), OptimizationResult(type='optimization', record_id='18438106', cmiles='[H:20][c:1]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:24])/[C:14](=[N:16]\\\\[N:17]([H:29])[c:13]2[n:15][c:10]3[c:6]([c:2]([c:3]([c:7]([c:11]3[o:18]2)[H:26])[H:22])[H:21])[H:25])/[H:28])[Br:19])[H:27])[H:23]', inchi_key='RCWXPSMXNMRUDU-SXGWCWSVSA-N'), OptimizationResult(type='optimization', record_id='18438107', cmiles='[H:20][c:1]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:24])/[C:14](=[N:16]\\\\[N:17]([H:29])[c:13]2[n:15][c:10]3[c:6]([c:2]([c:3]([c:7]([c:11]3[o:18]2)[H:26])[H:22])[H:21])[H:25])/[H:28])[Br:19])[H:27])[H:23]', inchi_key='RCWXPSMXNMRUDU-SXGWCWSVSA-N'), OptimizationResult(type='optimization', record_id='18438108', cmiles='[H:20][c:1]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:24])/[C:14](=[N:16]\\\\[N:17]([H:29])[c:13]2[n:15][c:10]3[c:6]([c:2]([c:3]([c:7]([c:11]3[o:18]2)[H:26])[H:22])[H:21])[H:25])/[H:28])[Br:19])[H:27])[H:23]', inchi_key='RCWXPSMXNMRUDU-SXGWCWSVSA-N'), OptimizationResult(type='optimization', record_id='18438109', cmiles='[H:20][c:1]1[c:2]([c:7]([c:4]([c:9]([c:3]1[H:22])[Cl:19])[H:23])[N:15]([H:29])/[N:14]=[C:12](\\\\[H:25])/[c:6]2[c:8]([c:5]([c:10]([o:17][c:11]2=[O:16])[C:13]([H:26])([H:27])[H:28])[H:24])[O:18][H:30])[H:21]', inchi_key='HQNCBAFTTWGXIT-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18438110', cmiles='[H:20][c:1]1[c:2]([c:7]([c:4]([c:9]([c:3]1[H:22])[Cl:19])[H:23])[N:15]([H:29])/[N:14]=[C:12](\\\\[H:25])/[c:6]2[c:8]([c:5]([c:10]([o:17][c:11]2=[O:16])[C:13]([H:26])([H:27])[H:28])[H:24])[O:18][H:30])[H:21]', inchi_key='HQNCBAFTTWGXIT-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18438111', cmiles='[H:20][c:1]1[c:2]([c:7]([c:4]([c:9]([c:3]1[H:22])[Cl:19])[H:23])[N:15]([H:29])/[N:14]=[C:12](\\\\[H:25])/[c:6]2[c:8]([c:5]([c:10]([o:17][c:11]2=[O:16])[C:13]([H:26])([H:27])[H:28])[H:24])[O:18][H:30])[H:21]', inchi_key='HQNCBAFTTWGXIT-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18438112', cmiles='[H:20][c:1]1[c:2]([c:7]([c:4]([c:9]([c:3]1[H:22])[Cl:19])[H:23])[N:15]([H:29])/[N:14]=[C:12](\\\\[H:25])/[c:6]2[c:8]([c:5]([c:10]([o:17][c:11]2=[O:16])[C:13]([H:26])([H:27])[H:28])[H:24])[O:18][H:30])[H:21]', inchi_key='HQNCBAFTTWGXIT-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18438113', cmiles='[H:20][c:1]1[c:2]([c:7]([c:4]([c:9]([c:3]1[H:22])[Cl:19])[H:23])[N:15]([H:29])/[N:14]=[C:12](\\\\[H:25])/[c:6]2[c:8]([c:5]([c:10]([o:17][c:11]2=[O:16])[C:13]([H:26])([H:27])[H:28])[H:24])[O:18][H:30])[H:21]', inchi_key='HQNCBAFTTWGXIT-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18438114', cmiles='[H:20][c:1]1[c:2]([c:7]([c:4]([c:9]([c:3]1[H:22])[Cl:19])[H:23])[N:15]([H:29])/[N:14]=[C:12](\\\\[H:25])/[c:6]2[c:8]([c:5]([c:10]([o:17][c:11]2=[O:16])[C:13]([H:26])([H:27])[H:28])[H:24])[O:18][H:30])[H:21]', inchi_key='HQNCBAFTTWGXIT-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18438115', cmiles='[H:20][c:1]1[c:2]([c:7]([c:4]([c:9]([c:3]1[H:22])[Cl:19])[H:23])[N:15]([H:29])/[N:14]=[C:12](\\\\[H:25])/[c:6]2[c:8]([c:5]([c:10]([o:17][c:11]2=[O:16])[C:13]([H:26])([H:27])[H:28])[H:24])[O:18][H:30])[H:21]', inchi_key='HQNCBAFTTWGXIT-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18438116', cmiles='[H:20][c:1]1[c:2]([c:7]([c:4]([c:9]([c:3]1[H:22])[Cl:19])[H:23])[N:15]([H:29])/[N:14]=[C:12](\\\\[H:25])/[c:6]2[c:8]([c:5]([c:10]([o:17][c:11]2=[O:16])[C:13]([H:26])([H:27])[H:28])[H:24])[O:18][H:30])[H:21]', inchi_key='HQNCBAFTTWGXIT-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18438117', cmiles='[H:20][c:1]1[c:2]([c:7]([c:4]([c:9]([c:3]1[H:22])[Cl:19])[H:23])[N:15]([H:29])/[N:14]=[C:12](\\\\[H:25])/[c:6]2[c:8]([c:5]([c:10]([o:17][c:11]2=[O:16])[C:13]([H:26])([H:27])[H:28])[H:24])[O:18][H:30])[H:21]', inchi_key='HQNCBAFTTWGXIT-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18438118', cmiles='[H:20][c:1]1[c:2]([c:7]([c:4]([c:9]([c:3]1[H:22])[Cl:19])[H:23])[N:15]([H:29])/[N:14]=[C:12](\\\\[H:25])/[c:6]2[c:8]([c:5]([c:10]([o:17][c:11]2=[O:16])[C:13]([H:26])([H:27])[H:28])[H:24])[O:18][H:30])[H:21]', inchi_key='HQNCBAFTTWGXIT-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18438119', cmiles='[H:20][c:1]1[c:2]([c:7]([c:4]([c:9]([c:3]1[H:22])[Cl:19])[H:23])[N:15]([H:29])/[N:14]=[C:12](\\\\[H:25])/[c:6]2[c:8]([c:5]([c:10]([o:17][c:11]2=[O:16])[C:13]([H:26])([H:27])[H:28])[H:24])[O:18][H:30])[H:21]', inchi_key='HQNCBAFTTWGXIT-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18438120', cmiles='[H:20][c:1]1[c:2]([c:7]([c:4]([c:9]([c:3]1[H:22])[Cl:19])[H:23])[N:15]([H:29])/[N:14]=[C:12](\\\\[H:25])/[c:6]2[c:8]([c:5]([c:10]([o:17][c:11]2=[O:16])[C:13]([H:26])([H:27])[H:28])[H:24])[O:18][H:30])[H:21]', inchi_key='HQNCBAFTTWGXIT-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18438121', cmiles='[H:20][c:1]1[c:2]([c:7]([c:4]([c:9]([c:3]1[H:22])[Cl:19])[H:23])[N:15]([H:29])/[N:14]=[C:12](\\\\[H:25])/[c:6]2[c:8]([c:5]([c:10]([o:17][c:11]2=[O:16])[C:13]([H:26])([H:27])[H:28])[H:24])[O:18][H:30])[H:21]', inchi_key='HQNCBAFTTWGXIT-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18438122', cmiles='[H:20][c:1]1[c:2]([c:7]([c:4]([c:9]([c:3]1[H:22])[Cl:19])[H:23])[N:15]([H:29])/[N:14]=[C:12](\\\\[H:25])/[c:6]2[c:8]([c:5]([c:10]([o:17][c:11]2=[O:16])[C:13]([H:26])([H:27])[H:28])[H:24])[O:18][H:30])[H:21]', inchi_key='HQNCBAFTTWGXIT-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18438123', cmiles='[H:21][c:1]1[n:14][c:7]([c:2]2[c:4]([n:16][o:20][c:8]2[n:15]1)[C:9]([H:22])([H:23])[H:24])[N@:18]([C:12]([H:31])([H:32])[H:33])[C:13]([H:34])([H:35])[c:3]3[c:5]([n:17][o:19][c:6]3[C:11]([H:28])([H:29])[H:30])[C:10]([H:25])([H:26])[H:27]', inchi_key='SCYYFXKIWJQKOI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438124', cmiles='[H:21][c:1]1[n:14][c:7]([c:2]2[c:4]([n:16][o:20][c:8]2[n:15]1)[C:9]([H:22])([H:23])[H:24])[N@:18]([C:12]([H:31])([H:32])[H:33])[C:13]([H:34])([H:35])[c:3]3[c:5]([n:17][o:19][c:6]3[C:11]([H:28])([H:29])[H:30])[C:10]([H:25])([H:26])[H:27]', inchi_key='SCYYFXKIWJQKOI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438125', cmiles='[H:21][c:1]1[n:14][c:7]([c:2]2[c:4]([n:16][o:20][c:8]2[n:15]1)[C:9]([H:22])([H:23])[H:24])[N@:18]([C:12]([H:31])([H:32])[H:33])[C:13]([H:34])([H:35])[c:3]3[c:5]([n:17][o:19][c:6]3[C:11]([H:28])([H:29])[H:30])[C:10]([H:25])([H:26])[H:27]', inchi_key='SCYYFXKIWJQKOI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438126', cmiles='[H:21][c:1]1[n:14][c:7]([c:2]2[c:4]([n:16][o:20][c:8]2[n:15]1)[C:9]([H:22])([H:23])[H:24])[N@:18]([C:12]([H:31])([H:32])[H:33])[C:13]([H:34])([H:35])[c:3]3[c:5]([n:17][o:19][c:6]3[C:11]([H:28])([H:29])[H:30])[C:10]([H:25])([H:26])[H:27]', inchi_key='SCYYFXKIWJQKOI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438127', cmiles='[H:21][c:1]1[n:14][c:7]([c:2]2[c:4]([n:16][o:20][c:8]2[n:15]1)[C:9]([H:22])([H:23])[H:24])[N@:18]([C:12]([H:31])([H:32])[H:33])[C:13]([H:34])([H:35])[c:3]3[c:5]([n:17][o:19][c:6]3[C:11]([H:28])([H:29])[H:30])[C:10]([H:25])([H:26])[H:27]', inchi_key='SCYYFXKIWJQKOI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438128', cmiles='[H:21][c:1]1[n:14][c:7]([c:2]2[c:4]([n:16][o:20][c:8]2[n:15]1)[C:9]([H:22])([H:23])[H:24])[N@:18]([C:12]([H:31])([H:32])[H:33])[C:13]([H:34])([H:35])[c:3]3[c:5]([n:17][o:19][c:6]3[C:11]([H:28])([H:29])[H:30])[C:10]([H:25])([H:26])[H:27]', inchi_key='SCYYFXKIWJQKOI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438129', cmiles='[H:21][c:1]1[n:14][c:7]([c:2]2[c:4]([n:16][o:20][c:8]2[n:15]1)[C:9]([H:22])([H:23])[H:24])[N@:18]([C:12]([H:31])([H:32])[H:33])[C:13]([H:34])([H:35])[c:3]3[c:5]([n:17][o:19][c:6]3[C:11]([H:28])([H:29])[H:30])[C:10]([H:25])([H:26])[H:27]', inchi_key='SCYYFXKIWJQKOI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438130', cmiles='[H:21][c:1]1[n:14][c:7]([c:2]2[c:4]([n:16][o:20][c:8]2[n:15]1)[C:9]([H:22])([H:23])[H:24])[N@:18]([C:12]([H:31])([H:32])[H:33])[C:13]([H:34])([H:35])[c:3]3[c:5]([n:17][o:19][c:6]3[C:11]([H:28])([H:29])[H:30])[C:10]([H:25])([H:26])[H:27]', inchi_key='SCYYFXKIWJQKOI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438131', cmiles='[H:21][c:1]1[n:14][c:7]([c:2]2[c:4]([n:16][o:20][c:8]2[n:15]1)[C:9]([H:22])([H:23])[H:24])[N@:18]([C:12]([H:31])([H:32])[H:33])[C:13]([H:34])([H:35])[c:3]3[c:5]([n:17][o:19][c:6]3[C:11]([H:28])([H:29])[H:30])[C:10]([H:25])([H:26])[H:27]', inchi_key='SCYYFXKIWJQKOI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438132', cmiles='[H:21][c:1]1[n:14][c:7]([c:2]2[c:4]([n:16][o:20][c:8]2[n:15]1)[C:9]([H:22])([H:23])[H:24])[N@:18]([C:12]([H:31])([H:32])[H:33])[C:13]([H:34])([H:35])[c:3]3[c:5]([n:17][o:19][c:6]3[C:11]([H:28])([H:29])[H:30])[C:10]([H:25])([H:26])[H:27]', inchi_key='SCYYFXKIWJQKOI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438133', cmiles='[H:21][c:1]1[n:14][c:7]([c:2]2[c:4]([n:16][o:20][c:8]2[n:15]1)[C:9]([H:22])([H:23])[H:24])[N@:18]([C:12]([H:31])([H:32])[H:33])[C:13]([H:34])([H:35])[c:3]3[c:5]([n:17][o:19][c:6]3[C:11]([H:28])([H:29])[H:30])[C:10]([H:25])([H:26])[H:27]', inchi_key='SCYYFXKIWJQKOI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438134', cmiles='[H:24][c:1]1[c:2]([s:23][c:3]([n:18]1)[C:17]([H:47])([H:48])[N@@:20]2[C:12]([C@@:16]3([C:4](=[O:21])[N:19]([C:10]([C:5]([C:6]3([H:28])[H:29])([H:26])[H:27])([H:36])[H:37])[C:15]4([C:8]([C:13]([O:22][C:14]([C:9]4([H:34])[H:35])([H:44])[H:45])([H:42])[H:43])([H:32])[H:33])[H:46])[C:7]([C:11]2([H:38])[H:39])([H:30])[H:31])([H:40])[H:41])[H:25]', inchi_key='BMAMZZAGBSHIHM-KRWDZBQOSA-N'), OptimizationResult(type='optimization', record_id='18438135', cmiles='[H:24][c:1]1[c:2]([s:23][c:3]([n:18]1)[C:17]([H:47])([H:48])[N@@:20]2[C:12]([C@@:16]3([C:4](=[O:21])[N:19]([C:10]([C:5]([C:6]3([H:28])[H:29])([H:26])[H:27])([H:36])[H:37])[C:15]4([C:8]([C:13]([O:22][C:14]([C:9]4([H:34])[H:35])([H:44])[H:45])([H:42])[H:43])([H:32])[H:33])[H:46])[C:7]([C:11]2([H:38])[H:39])([H:30])[H:31])([H:40])[H:41])[H:25]', inchi_key='BMAMZZAGBSHIHM-KRWDZBQOSA-N'), OptimizationResult(type='optimization', record_id='18438136', cmiles='[H:24][c:1]1[c:2]([s:23][c:3]([n:18]1)[C:17]([H:47])([H:48])[N@@:20]2[C:12]([C@@:16]3([C:4](=[O:21])[N:19]([C:10]([C:5]([C:6]3([H:28])[H:29])([H:26])[H:27])([H:36])[H:37])[C:15]4([C:8]([C:13]([O:22][C:14]([C:9]4([H:34])[H:35])([H:44])[H:45])([H:42])[H:43])([H:32])[H:33])[H:46])[C:7]([C:11]2([H:38])[H:39])([H:30])[H:31])([H:40])[H:41])[H:25]', inchi_key='BMAMZZAGBSHIHM-KRWDZBQOSA-N'), OptimizationResult(type='optimization', record_id='18438137', cmiles='[H:24][c:1]1[c:2]([s:23][c:3]([n:18]1)[C:17]([H:47])([H:48])[N@@:20]2[C:12]([C@@:16]3([C:4](=[O:21])[N:19]([C:10]([C:5]([C:6]3([H:28])[H:29])([H:26])[H:27])([H:36])[H:37])[C:15]4([C:8]([C:13]([O:22][C:14]([C:9]4([H:34])[H:35])([H:44])[H:45])([H:42])[H:43])([H:32])[H:33])[H:46])[C:7]([C:11]2([H:38])[H:39])([H:30])[H:31])([H:40])[H:41])[H:25]', inchi_key='BMAMZZAGBSHIHM-KRWDZBQOSA-N'), OptimizationResult(type='optimization', record_id='18438138', cmiles='[H:24][c:1]1[c:2]([s:23][c:3]([n:18]1)[C:17]([H:47])([H:48])[N@@:20]2[C:12]([C@@:16]3([C:4](=[O:21])[N:19]([C:10]([C:5]([C:6]3([H:28])[H:29])([H:26])[H:27])([H:36])[H:37])[C:15]4([C:8]([C:13]([O:22][C:14]([C:9]4([H:34])[H:35])([H:44])[H:45])([H:42])[H:43])([H:32])[H:33])[H:46])[C:7]([C:11]2([H:38])[H:39])([H:30])[H:31])([H:40])[H:41])[H:25]', inchi_key='BMAMZZAGBSHIHM-KRWDZBQOSA-N'), OptimizationResult(type='optimization', record_id='18438139', cmiles='[H:24][c:1]1[c:2]([s:23][c:3]([n:18]1)[C:17]([H:47])([H:48])[N@@:20]2[C:12]([C@@:16]3([C:4](=[O:21])[N:19]([C:10]([C:5]([C:6]3([H:28])[H:29])([H:26])[H:27])([H:36])[H:37])[C:15]4([C:8]([C:13]([O:22][C:14]([C:9]4([H:34])[H:35])([H:44])[H:45])([H:42])[H:43])([H:32])[H:33])[H:46])[C:7]([C:11]2([H:38])[H:39])([H:30])[H:31])([H:40])[H:41])[H:25]', inchi_key='BMAMZZAGBSHIHM-KRWDZBQOSA-N'), OptimizationResult(type='optimization', record_id='18438140', cmiles='[H:24][c:1]1[c:2]([s:23][c:3]([n:18]1)[C:17]([H:47])([H:48])[N@@:20]2[C:12]([C@@:16]3([C:4](=[O:21])[N:19]([C:10]([C:5]([C:6]3([H:28])[H:29])([H:26])[H:27])([H:36])[H:37])[C:15]4([C:8]([C:13]([O:22][C:14]([C:9]4([H:34])[H:35])([H:44])[H:45])([H:42])[H:43])([H:32])[H:33])[H:46])[C:7]([C:11]2([H:38])[H:39])([H:30])[H:31])([H:40])[H:41])[H:25]', inchi_key='BMAMZZAGBSHIHM-KRWDZBQOSA-N'), OptimizationResult(type='optimization', record_id='18438141', cmiles='[H:24][c:1]1[c:2]([s:23][c:3]([n:18]1)[C:17]([H:47])([H:48])[N@@:20]2[C:12]([C@@:16]3([C:4](=[O:21])[N:19]([C:10]([C:5]([C:6]3([H:28])[H:29])([H:26])[H:27])([H:36])[H:37])[C:15]4([C:8]([C:13]([O:22][C:14]([C:9]4([H:34])[H:35])([H:44])[H:45])([H:42])[H:43])([H:32])[H:33])[H:46])[C:7]([C:11]2([H:38])[H:39])([H:30])[H:31])([H:40])[H:41])[H:25]', inchi_key='BMAMZZAGBSHIHM-KRWDZBQOSA-N'), OptimizationResult(type='optimization', record_id='18438142', cmiles='[H:24][c:1]1[c:2]([s:23][c:3]([n:18]1)[C:17]([H:47])([H:48])[N@@:20]2[C:12]([C@@:16]3([C:4](=[O:21])[N:19]([C:10]([C:5]([C:6]3([H:28])[H:29])([H:26])[H:27])([H:36])[H:37])[C:15]4([C:8]([C:13]([O:22][C:14]([C:9]4([H:34])[H:35])([H:44])[H:45])([H:42])[H:43])([H:32])[H:33])[H:46])[C:7]([C:11]2([H:38])[H:39])([H:30])[H:31])([H:40])[H:41])[H:25]', inchi_key='BMAMZZAGBSHIHM-KRWDZBQOSA-N'), OptimizationResult(type='optimization', record_id='18438143', cmiles='[H:24][c:1]1[c:2]([s:23][c:3]([n:18]1)[C:17]([H:47])([H:48])[N@@:20]2[C:12]([C@@:16]3([C:4](=[O:21])[N:19]([C:10]([C:5]([C:6]3([H:28])[H:29])([H:26])[H:27])([H:36])[H:37])[C:15]4([C:8]([C:13]([O:22][C:14]([C:9]4([H:34])[H:35])([H:44])[H:45])([H:42])[H:43])([H:32])[H:33])[H:46])[C:7]([C:11]2([H:38])[H:39])([H:30])[H:31])([H:40])[H:41])[H:25]', inchi_key='BMAMZZAGBSHIHM-KRWDZBQOSA-N'), OptimizationResult(type='optimization', record_id='18438144', cmiles='[H:24][c:1]1[c:2]([s:23][c:3]([n:18]1)[C:17]([H:47])([H:48])[N@@:20]2[C:12]([C@@:16]3([C:4](=[O:21])[N:19]([C:10]([C:5]([C:6]3([H:28])[H:29])([H:26])[H:27])([H:36])[H:37])[C:15]4([C:8]([C:13]([O:22][C:14]([C:9]4([H:34])[H:35])([H:44])[H:45])([H:42])[H:43])([H:32])[H:33])[H:46])[C:7]([C:11]2([H:38])[H:39])([H:30])[H:31])([H:40])[H:41])[H:25]', inchi_key='BMAMZZAGBSHIHM-KRWDZBQOSA-N'), OptimizationResult(type='optimization', record_id='18438145', cmiles='[H:24][c:1]1[c:2]([s:23][c:3]([n:18]1)[C:17]([H:47])([H:48])[N@@:20]2[C:12]([C@@:16]3([C:4](=[O:21])[N:19]([C:10]([C:5]([C:6]3([H:28])[H:29])([H:26])[H:27])([H:36])[H:37])[C:15]4([C:8]([C:13]([O:22][C:14]([C:9]4([H:34])[H:35])([H:44])[H:45])([H:42])[H:43])([H:32])[H:33])[H:46])[C:7]([C:11]2([H:38])[H:39])([H:30])[H:31])([H:40])[H:41])[H:25]', inchi_key='BMAMZZAGBSHIHM-KRWDZBQOSA-N'), OptimizationResult(type='optimization', record_id='18438146', cmiles='[H:24][c:1]1[c:2]([s:23][c:3]([n:18]1)[C:17]([H:47])([H:48])[N@@:20]2[C:12]([C@@:16]3([C:4](=[O:21])[N:19]([C:10]([C:5]([C:6]3([H:28])[H:29])([H:26])[H:27])([H:36])[H:37])[C:15]4([C:8]([C:13]([O:22][C:14]([C:9]4([H:34])[H:35])([H:44])[H:45])([H:42])[H:43])([H:32])[H:33])[H:46])[C:7]([C:11]2([H:38])[H:39])([H:30])[H:31])([H:40])[H:41])[H:25]', inchi_key='BMAMZZAGBSHIHM-KRWDZBQOSA-N'), OptimizationResult(type='optimization', record_id='18438147', cmiles='[H:24][c:1]1[c:2]([s:23][c:3]([n:18]1)[C:17]([H:47])([H:48])[N@@:20]2[C:12]([C@@:16]3([C:4](=[O:21])[N:19]([C:10]([C:5]([C:6]3([H:28])[H:29])([H:26])[H:27])([H:36])[H:37])[C:15]4([C:8]([C:13]([O:22][C:14]([C:9]4([H:34])[H:35])([H:44])[H:45])([H:42])[H:43])([H:32])[H:33])[H:46])[C:7]([C:11]2([H:38])[H:39])([H:30])[H:31])([H:40])[H:41])[H:25]', inchi_key='BMAMZZAGBSHIHM-KRWDZBQOSA-N'), OptimizationResult(type='optimization', record_id='18438148', cmiles='[H:24][c:1]1[c:2]([c:5]2[c:7]([n:14][c:3]1[H:26])[S:22][C:11]([C:10]([N@:17]2[S:23](=[O:20])(=[O:21])[c:6]3[c:4]([n:15]([c:9](=[O:19])[n:16]([c:8]3=[O:18])[C:13]([H:35])([H:36])[H:37])[C:12]([H:32])([H:33])[H:34])[H:27])([H:28])[H:29])([H:30])[H:31])[H:25]', inchi_key='BPBYUPQSORJAMT-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438149', cmiles='[H:24][c:1]1[c:2]([c:5]2[c:7]([n:14][c:3]1[H:26])[S:22][C:11]([C:10]([N@:17]2[S:23](=[O:20])(=[O:21])[c:6]3[c:4]([n:15]([c:9](=[O:19])[n:16]([c:8]3=[O:18])[C:13]([H:35])([H:36])[H:37])[C:12]([H:32])([H:33])[H:34])[H:27])([H:28])[H:29])([H:30])[H:31])[H:25]', inchi_key='BPBYUPQSORJAMT-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438150', cmiles='[H:24][c:1]1[c:2]([c:5]2[c:7]([n:14][c:3]1[H:26])[S:22][C:11]([C:10]([N@:17]2[S:23](=[O:20])(=[O:21])[c:6]3[c:4]([n:15]([c:9](=[O:19])[n:16]([c:8]3=[O:18])[C:13]([H:35])([H:36])[H:37])[C:12]([H:32])([H:33])[H:34])[H:27])([H:28])[H:29])([H:30])[H:31])[H:25]', inchi_key='BPBYUPQSORJAMT-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438151', cmiles='[H:24][c:1]1[c:2]([c:5]2[c:7]([n:14][c:3]1[H:26])[S:22][C:11]([C:10]([N@:17]2[S:23](=[O:20])(=[O:21])[c:6]3[c:4]([n:15]([c:9](=[O:19])[n:16]([c:8]3=[O:18])[C:13]([H:35])([H:36])[H:37])[C:12]([H:32])([H:33])[H:34])[H:27])([H:28])[H:29])([H:30])[H:31])[H:25]', inchi_key='BPBYUPQSORJAMT-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438152', cmiles='[H:24][c:1]1[c:2]([c:5]2[c:7]([n:14][c:3]1[H:26])[S:22][C:11]([C:10]([N@:17]2[S:23](=[O:20])(=[O:21])[c:6]3[c:4]([n:15]([c:9](=[O:19])[n:16]([c:8]3=[O:18])[C:13]([H:35])([H:36])[H:37])[C:12]([H:32])([H:33])[H:34])[H:27])([H:28])[H:29])([H:30])[H:31])[H:25]', inchi_key='BPBYUPQSORJAMT-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438153', cmiles='[H:24][c:1]1[c:2]([c:5]2[c:7]([n:14][c:3]1[H:26])[S:22][C:11]([C:10]([N@:17]2[S:23](=[O:20])(=[O:21])[c:6]3[c:4]([n:15]([c:9](=[O:19])[n:16]([c:8]3=[O:18])[C:13]([H:35])([H:36])[H:37])[C:12]([H:32])([H:33])[H:34])[H:27])([H:28])[H:29])([H:30])[H:31])[H:25]', inchi_key='BPBYUPQSORJAMT-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438154', cmiles='[H:23][c:1]1[c:3]([c:14]([c:4]([c:2]([c:10]1/[N:17]=[N:18]/[c:11]2[c:5]([c:8]3[c:9]([c:6]([c:15](=[O:19])[o:20][c:12]3[c:7]([c:13]2[O:21][H:33])[H:29])[H:28])[C:16]([H:30])([H:31])[H:32])[H:27])[H:24])[H:26])[Cl:22])[H:25]', inchi_key='GDLMUUVYXFNGIB-VHEBQXMUSA-N'), OptimizationResult(type='optimization', record_id='18438155', cmiles='[H:16][c:1]1[c:2]([c:6]([c:8]([c:7]([c:3]1[H:18])[F:13])[F:14])[C:10](=[O:12])[c:9]2[n:11][c:4]([c:5]([s:15]2)[H:20])[H:19])[H:17]', inchi_key='ZAIQZPHBPNJOKQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438156', cmiles='[H:16][c:1]1[c:2]([c:6]([c:8]([c:7]([c:3]1[H:18])[F:13])[F:14])[C:10](=[O:12])[c:9]2[n:11][c:4]([c:5]([s:15]2)[H:20])[H:19])[H:17]', inchi_key='ZAIQZPHBPNJOKQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438157', cmiles='[H:16][c:1]1[c:2]([c:6]([c:8]([c:7]([c:3]1[H:18])[F:13])[F:14])[C:10](=[O:12])[c:9]2[n:11][c:4]([c:5]([s:15]2)[H:20])[H:19])[H:17]', inchi_key='ZAIQZPHBPNJOKQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438158', cmiles='[H:16][c:1]1[c:2]([c:6]([c:8]([c:7]([c:3]1[H:18])[F:13])[F:14])[C:10](=[O:12])[c:9]2[n:11][c:4]([c:5]([s:15]2)[H:20])[H:19])[H:17]', inchi_key='ZAIQZPHBPNJOKQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438159', cmiles='[H:16][c:1]1[c:2]([c:6]([c:8]([c:7]([c:3]1[H:18])[F:13])[F:14])[C:10](=[O:12])[c:9]2[n:11][c:4]([c:5]([s:15]2)[H:20])[H:19])[H:17]', inchi_key='ZAIQZPHBPNJOKQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438160', cmiles='[H:16][c:1]1[c:2]([c:6]([c:8]([c:7]([c:3]1[H:18])[F:13])[F:14])[C:10](=[O:12])[c:9]2[n:11][c:4]([c:5]([s:15]2)[H:20])[H:19])[H:17]', inchi_key='ZAIQZPHBPNJOKQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438161', cmiles='[H:16][c:1]1[c:2]([c:6]([c:8]([c:7]([c:3]1[H:18])[F:13])[F:14])[C:10](=[O:12])[c:9]2[n:11][c:4]([c:5]([s:15]2)[H:20])[H:19])[H:17]', inchi_key='ZAIQZPHBPNJOKQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438162', cmiles='[H:16][c:1]1[c:2]([c:6]([c:8]([c:7]([c:3]1[H:18])[F:13])[F:14])[C:10](=[O:12])[c:9]2[n:11][c:4]([c:5]([s:15]2)[H:20])[H:19])[H:17]', inchi_key='ZAIQZPHBPNJOKQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438163', cmiles='[H:14][c:1]1[c:2]([n:9][c:3]([c:6]2[c:4]1[c:5]([c:7]([s:13]2)[C:8]([H:17])([H:18])[H:19])[N+:10](=[O:12])[O-:11])[H:16])[H:15]', inchi_key='LPEDCYDPGSSUBU-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438164', cmiles='[H:15][c:1]1[c:2]([c:4]([c:8]([c:7]([c:3]1[H:17])[C:10](=[O:12])[c:9]2[n:11][c:5]([c:6]([s:14]2)[H:20])[H:19])[F:13])[H:18])[H:16]', inchi_key='IRMUXAKARKVRNB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438165', cmiles='[H:15][c:1]1[c:2]([c:4]([c:8]([c:7]([c:3]1[H:17])[C:10](=[O:12])[c:9]2[n:11][c:5]([c:6]([s:14]2)[H:20])[H:19])[F:13])[H:18])[H:16]', inchi_key='IRMUXAKARKVRNB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438166', cmiles='[H:15][c:1]1[c:2]([c:4]([c:8]([c:7]([c:3]1[H:17])[C:10](=[O:12])[c:9]2[n:11][c:5]([c:6]([s:14]2)[H:20])[H:19])[F:13])[H:18])[H:16]', inchi_key='IRMUXAKARKVRNB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438167', cmiles='[H:15][c:1]1[c:2]([c:4]([c:8]([c:7]([c:3]1[H:17])[C:10](=[O:12])[c:9]2[n:11][c:5]([c:6]([s:14]2)[H:20])[H:19])[F:13])[H:18])[H:16]', inchi_key='IRMUXAKARKVRNB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438168', cmiles='[H:15][c:1]1[c:2]([c:4]([c:8]([c:7]([c:3]1[H:17])[C:10](=[O:12])[c:9]2[n:11][c:5]([c:6]([s:14]2)[H:20])[H:19])[F:13])[H:18])[H:16]', inchi_key='IRMUXAKARKVRNB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438169', cmiles='[H:15][c:1]1[c:2]([c:4]([c:8]([c:7]([c:3]1[H:17])[C:10](=[O:12])[c:9]2[n:11][c:5]([c:6]([s:14]2)[H:20])[H:19])[F:13])[H:18])[H:16]', inchi_key='IRMUXAKARKVRNB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438170', cmiles='[H:12][c:1]1[c:2]([s:11][c:4]([c:3]1[N+:7](=[O:10])[O-:8])[C:5](=[O:9])[N:6]([H:14])[H:15])[H:13]', inchi_key='ZLQCTRAVERGIJA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438171', cmiles='[H:12][c:1]1[c:2]([s:11][c:4]([c:3]1[N+:7](=[O:10])[O-:8])[C:5](=[O:9])[N:6]([H:14])[H:15])[H:13]', inchi_key='ZLQCTRAVERGIJA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438172', cmiles='[H:12][c:1]1[c:2]([s:11][c:4]([c:3]1[N+:7](=[O:10])[O-:8])[C:5](=[O:9])[N:6]([H:14])[H:15])[H:13]', inchi_key='ZLQCTRAVERGIJA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438173', cmiles='[H:12][c:1]1[c:2]([s:11][c:4]([c:3]1[N+:7](=[O:10])[O-:8])[C:5](=[O:9])[N:6]([H:14])[H:15])[H:13]', inchi_key='ZLQCTRAVERGIJA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438174', cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:19])/[C:9](=[N:12]/[N:14]([H:24])[c:8]2[c:7]([n:10][o:15][n:11]2)[N:13]([H:22])[H:23])/[H:21])[Br:16])[H:20])[H:18]', inchi_key='MRDNNPCWHBMDJV-LFYBBSHMSA-N'), OptimizationResult(type='optimization', record_id='18438175', cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:19])/[C:9](=[N:12]/[N:14]([H:24])[c:8]2[c:7]([n:10][o:15][n:11]2)[N:13]([H:22])[H:23])/[H:21])[Br:16])[H:20])[H:18]', inchi_key='MRDNNPCWHBMDJV-LFYBBSHMSA-N'), OptimizationResult(type='optimization', record_id='18438176', cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:19])/[C:9](=[N:12]/[N:14]([H:24])[c:8]2[c:7]([n:10][o:15][n:11]2)[N:13]([H:22])[H:23])/[H:21])[Br:16])[H:20])[H:18]', inchi_key='MRDNNPCWHBMDJV-LFYBBSHMSA-N'), OptimizationResult(type='optimization', record_id='18438177', cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:19])/[C:9](=[N:12]/[N:14]([H:24])[c:8]2[c:7]([n:10][o:15][n:11]2)[N:13]([H:22])[H:23])/[H:21])[Br:16])[H:20])[H:18]', inchi_key='MRDNNPCWHBMDJV-LFYBBSHMSA-N'), OptimizationResult(type='optimization', record_id='18438178', cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:19])/[C:9](=[N:12]/[N:14]([H:24])[c:8]2[c:7]([n:10][o:15][n:11]2)[N:13]([H:22])[H:23])/[H:21])[Br:16])[H:20])[H:18]', inchi_key='MRDNNPCWHBMDJV-LFYBBSHMSA-N'), OptimizationResult(type='optimization', record_id='18438179', cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:19])/[C:9](=[N:12]/[N:14]([H:24])[c:8]2[c:7]([n:10][o:15][n:11]2)[N:13]([H:22])[H:23])/[H:21])[Br:16])[H:20])[H:18]', inchi_key='MRDNNPCWHBMDJV-LFYBBSHMSA-N'), OptimizationResult(type='optimization', record_id='18438180', cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:19])/[C:9](=[N:12]/[N:14]([H:24])[c:8]2[c:7]([n:10][o:15][n:11]2)[N:13]([H:22])[H:23])/[H:21])[Br:16])[H:20])[H:18]', inchi_key='MRDNNPCWHBMDJV-LFYBBSHMSA-N'), OptimizationResult(type='optimization', record_id='18438181', cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:19])/[C:9](=[N:12]/[N:14]([H:24])[c:8]2[c:7]([n:10][o:15][n:11]2)[N:13]([H:22])[H:23])/[H:21])[Br:16])[H:20])[H:18]', inchi_key='MRDNNPCWHBMDJV-LFYBBSHMSA-N'), OptimizationResult(type='optimization', record_id='18438182', cmiles='[H:20][c:1]1[c:2]([c:5]([c:12]([c:6]([c:3]1[H:22])[H:25])/[N:16]=[N:17]\\\\[c:13]2[c:7]([c:8]([c:14]3[c:11]([c:10]2[H:29])[c:4]([c:9]([c:15](=[O:18])[o:19]3)[H:28])[H:23])[H:27])[H:26])[H:24])[H:21]', inchi_key='CNORDUGJKVSSOA-MSUUIHNZSA-N'), OptimizationResult(type='optimization', record_id='18438183', cmiles='[H:20][c:1]1[c:2]([c:5]([c:12]([c:6]([c:3]1[H:22])[H:25])/[N:16]=[N:17]\\\\[c:13]2[c:7]([c:8]([c:14]3[c:11]([c:10]2[H:29])[c:4]([c:9]([c:15](=[O:18])[o:19]3)[H:28])[H:23])[H:27])[H:26])[H:24])[H:21]', inchi_key='CNORDUGJKVSSOA-MSUUIHNZSA-N'), OptimizationResult(type='optimization', record_id='18438184', cmiles='[H:15][c:1]1[c:2]([c:4]([n:9][c:6]([c:3]1[H:17])/[C:8](=[N:12]/[n:13]2[c:5]([n:10][n:11][c:7]2[S:14][H:21])[H:19])/[H:20])[H:18])[H:16]', inchi_key='JPRWONFVOMMCIS-VZUCSPMQSA-N'), OptimizationResult(type='optimization', record_id='18438185', cmiles='[H:15][c:1]1[c:2]([c:4]([n:9][c:6]([c:3]1[H:17])/[C:8](=[N:12]/[n:13]2[c:5]([n:10][n:11][c:7]2[S:14][H:21])[H:19])/[H:20])[H:18])[H:16]', inchi_key='JPRWONFVOMMCIS-VZUCSPMQSA-N'), OptimizationResult(type='optimization', record_id='18438186', cmiles='[H:15][c:1]1[c:2]([c:4]([n:9][c:6]([c:3]1[H:17])/[C:8](=[N:12]/[n:13]2[c:5]([n:10][n:11][c:7]2[S:14][H:21])[H:19])/[H:20])[H:18])[H:16]', inchi_key='JPRWONFVOMMCIS-VZUCSPMQSA-N'), OptimizationResult(type='optimization', record_id='18438187', cmiles='[H:15][c:1]1[c:2]([c:4]([n:9][c:6]([c:3]1[H:17])/[C:8](=[N:12]/[n:13]2[c:5]([n:10][n:11][c:7]2[S:14][H:21])[H:19])/[H:20])[H:18])[H:16]', inchi_key='JPRWONFVOMMCIS-VZUCSPMQSA-N'), OptimizationResult(type='optimization', record_id='18438188', cmiles='[H:14][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:11][C:9]([H:23])([H:24])[C:10]([H:25])([C:7]([H:17])([H:18])[H:19])[C:8]([H:20])([H:21])[H:22])[Cl:13])[H:16])[S:12][H:26])[H:15]', inchi_key='MAZXYLHTCOCGIV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438189', cmiles='[H:14][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:11][C:9]([H:23])([H:24])[C:10]([H:25])([C:7]([H:17])([H:18])[H:19])[C:8]([H:20])([H:21])[H:22])[Cl:13])[H:16])[S:12][H:26])[H:15]', inchi_key='MAZXYLHTCOCGIV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438190', cmiles='[H:14][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:11][C:9]([H:23])([H:24])[C:10]([H:25])([C:7]([H:17])([H:18])[H:19])[C:8]([H:20])([H:21])[H:22])[Cl:13])[H:16])[S:12][H:26])[H:15]', inchi_key='MAZXYLHTCOCGIV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438191', cmiles='[H:14][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:11][C:9]([H:23])([H:24])[C:10]([H:25])([C:7]([H:17])([H:18])[H:19])[C:8]([H:20])([H:21])[H:22])[Cl:13])[H:16])[S:12][H:26])[H:15]', inchi_key='MAZXYLHTCOCGIV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438205', cmiles='[H:14][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:11][C:9]([H:23])([H:24])[C:10]([H:25])([C:7]([H:17])([H:18])[H:19])[C:8]([H:20])([H:21])[H:22])[Cl:13])[H:16])[S:12][H:26])[H:15]', inchi_key='MAZXYLHTCOCGIV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438206', cmiles='[H:13][c:1]1[c:3]([n:7][c:5]([c:2]([c:4]1[Br:12])[H:14])[S:11][C:6]([F:8])([F:9])[F:10])[H:15]', inchi_key='IAOFSJBDQNMOJB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438207', cmiles='[H:13][c:1]1[c:3]([n:7][c:5]([c:2]([c:4]1[Br:12])[H:14])[S:11][C:6]([F:8])([F:9])[F:10])[H:15]', inchi_key='IAOFSJBDQNMOJB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438208', cmiles='[H:13][c:1]1[c:3]([n:7][c:5]([c:2]([c:4]1[Br:12])[H:14])[S:11][C:6]([F:8])([F:9])[F:10])[H:15]', inchi_key='IAOFSJBDQNMOJB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438209', cmiles='[H:12][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[C:7](=[O:8])[O:9][H:15])[S:10][H:16])[H:14])[Br:11])[H:13]', inchi_key='ZHNJGPZUGQGIGC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438210', cmiles='[H:12][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[C:7](=[O:8])[O:9][H:15])[S:10][H:16])[H:14])[Br:11])[H:13]', inchi_key='ZHNJGPZUGQGIGC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438211', cmiles='[H:12][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[C:7](=[O:8])[O:9][H:15])[S:10][H:16])[H:14])[Br:11])[H:13]', inchi_key='ZHNJGPZUGQGIGC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438212', cmiles='[H:12][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[C:7](=[O:8])[O:9][H:15])[S:10][H:16])[H:14])[Br:11])[H:13]', inchi_key='ZHNJGPZUGQGIGC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438213', cmiles='[H:22][c:2]1[c:3]([c:5]([c:9]([c:7]([c:4]1[H:24])/[C:12](=[N:19]/[c:11]2[c:6]([c:8]3[c:10]([s:21]2)[C:14]([C:16]([C:15]([C:13]3([H:27])[H:28])([H:31])[H:32])([H:33])[H:34])([H:29])[H:30])[C:1]#[N:18])/[H:26])[O:20][C:17]([H:35])([H:36])[H:37])[H:25])[H:23]', inchi_key='OSAXXBYMRHIZOE-YBFXNURJSA-N'), OptimizationResult(type='optimization', record_id='18438214', cmiles='[H:22][c:2]1[c:3]([c:5]([c:9]([c:7]([c:4]1[H:24])/[C:12](=[N:19]/[c:11]2[c:6]([c:8]3[c:10]([s:21]2)[C:14]([C:16]([C:15]([C:13]3([H:27])[H:28])([H:31])[H:32])([H:33])[H:34])([H:29])[H:30])[C:1]#[N:18])/[H:26])[O:20][C:17]([H:35])([H:36])[H:37])[H:25])[H:23]', inchi_key='OSAXXBYMRHIZOE-YBFXNURJSA-N'), OptimizationResult(type='optimization', record_id='18438215', cmiles='[H:22][c:2]1[c:3]([c:5]([c:9]([c:7]([c:4]1[H:24])/[C:12](=[N:19]/[c:11]2[c:6]([c:8]3[c:10]([s:21]2)[C:14]([C:16]([C:15]([C:13]3([H:27])[H:28])([H:31])[H:32])([H:33])[H:34])([H:29])[H:30])[C:1]#[N:18])/[H:26])[O:20][C:17]([H:35])([H:36])[H:37])[H:25])[H:23]', inchi_key='OSAXXBYMRHIZOE-YBFXNURJSA-N'), OptimizationResult(type='optimization', record_id='18438216', cmiles='[H:22][c:2]1[c:3]([c:5]([c:9]([c:7]([c:4]1[H:24])/[C:12](=[N:19]/[c:11]2[c:6]([c:8]3[c:10]([s:21]2)[C:14]([C:16]([C:15]([C:13]3([H:27])[H:28])([H:31])[H:32])([H:33])[H:34])([H:29])[H:30])[C:1]#[N:18])/[H:26])[O:20][C:17]([H:35])([H:36])[H:37])[H:25])[H:23]', inchi_key='OSAXXBYMRHIZOE-YBFXNURJSA-N'), OptimizationResult(type='optimization', record_id='18438217', cmiles='[H:22][c:2]1[c:3]([c:5]([c:9]([c:7]([c:4]1[H:24])/[C:12](=[N:19]/[c:11]2[c:6]([c:8]3[c:10]([s:21]2)[C:14]([C:16]([C:15]([C:13]3([H:27])[H:28])([H:31])[H:32])([H:33])[H:34])([H:29])[H:30])[C:1]#[N:18])/[H:26])[O:20][C:17]([H:35])([H:36])[H:37])[H:25])[H:23]', inchi_key='OSAXXBYMRHIZOE-YBFXNURJSA-N'), OptimizationResult(type='optimization', record_id='18438218', cmiles='[H:11][C:4]([H:12])([H:13])[c:2]1[c:1]([c:3]([s:10][n:5]1)[N:6]([H:14])[H:15])[N+:7](=[O:9])[O-:8]', inchi_key='PYRFGRMRABTCCV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438219', cmiles='[H:15][c:1]1[c:3]([c:6]([c:2]([c:5]2[c:4]1[O:12][C:9]([O:13]2)([H:21])[H:22])[H:16])[Br:14])[C@@:10]3([C:7]([C:8]([N:11]3[H:24])([H:19])[H:20])([H:17])[H:18])[H:23]', inchi_key='HEMYHFUZRJLLJV-QMMMGPOBSA-N'), OptimizationResult(type='optimization', record_id='18438220', cmiles='[H:12][c:1]1[c:2]([c:4]([c:5]([n:9][c:3]1[H:14])[C:6](=[O:10])[C:7]([H:15])([H:16])[H:17])[O:11][C:8]([H:18])([H:19])[H:20])[H:13]', inchi_key='IGYMEVBVNSGNSD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438221', cmiles='[H:12][c:1]1[c:2]([c:4]([c:5]([n:9][c:3]1[H:14])[C:6](=[O:10])[C:7]([H:15])([H:16])[H:17])[O:11][C:8]([H:18])([H:19])[H:20])[H:13]', inchi_key='IGYMEVBVNSGNSD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438222', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[N+:8](=[O:10])[O-:9])[O:11][C:7]([F:13])([F:14])[F:15])[H:18])[F:12])[H:17]', inchi_key='VBATUITURYFZIU-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438223', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[N+:8](=[O:10])[O-:9])[O:11][C:7]([F:13])([F:14])[F:15])[H:18])[F:12])[H:17]', inchi_key='VBATUITURYFZIU-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438224', cmiles='[H:14][c:1]1[c:3]([c:5]([c:2]([c:4]([c:6]1[O:13][C:9]([H:19])([H:20])[H:21])[C:8]([H:16])([H:17])[H:18])[H:15])[N:10]([H:22])[H:23])[C:7](=[O:11])[O:12][H:24]', inchi_key='ALKNPNFSCRLOBJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438225', cmiles='[H:14][c:1]1[c:3]([c:5]([c:2]([c:4]([c:6]1[O:13][C:9]([H:19])([H:20])[H:21])[C:8]([H:16])([H:17])[H:18])[H:15])[N:10]([H:22])[H:23])[C:7](=[O:11])[O:12][H:24]', inchi_key='ALKNPNFSCRLOBJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438226', cmiles='[H:14][c:1]1[c:3]([c:5]([c:2]([c:4]([c:6]1[O:13][C:9]([H:19])([H:20])[H:21])[C:8]([H:16])([H:17])[H:18])[H:15])[N:10]([H:22])[H:23])[C:7](=[O:11])[O:12][H:24]', inchi_key='ALKNPNFSCRLOBJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438227', cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQSA-N'), OptimizationResult(type='optimization', record_id='18438228', cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQSA-N'), OptimizationResult(type='optimization', record_id='18438229', cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQSA-N'), OptimizationResult(type='optimization', record_id='18438230', cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQSA-N'), OptimizationResult(type='optimization', record_id='18438231', cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQSA-N'), OptimizationResult(type='optimization', record_id='18438232', cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQSA-N'), OptimizationResult(type='optimization', record_id='18438233', cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQSA-N'), OptimizationResult(type='optimization', record_id='18438234', cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQSA-N'), OptimizationResult(type='optimization', record_id='18438235', cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQSA-N'), OptimizationResult(type='optimization', record_id='18438236', cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQSA-N'), OptimizationResult(type='optimization', record_id='18438237', cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQSA-N'), OptimizationResult(type='optimization', record_id='18438238', cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQSA-N'), OptimizationResult(type='optimization', record_id='18438239', cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQSA-N'), OptimizationResult(type='optimization', record_id='18438240', cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQSA-N'), OptimizationResult(type='optimization', record_id='18438241', cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQSA-N'), OptimizationResult(type='optimization', record_id='18438242', cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQSA-N'), OptimizationResult(type='optimization', record_id='18438243', cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQSA-N'), OptimizationResult(type='optimization', record_id='18438244', cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQSA-N'), OptimizationResult(type='optimization', record_id='18438245', cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQSA-N'), OptimizationResult(type='optimization', record_id='18438246', cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQSA-N'), OptimizationResult(type='optimization', record_id='18438247', cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQSA-N'), OptimizationResult(type='optimization', record_id='18438248', cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQSA-N'), OptimizationResult(type='optimization', record_id='18438249', cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQSA-N'), OptimizationResult(type='optimization', record_id='18438250', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:14])[H:18])[Cl:15])[H:17]', inchi_key='FNYCQXTWXYWTOH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438251', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:14])[H:18])[Cl:15])[H:17]', inchi_key='FNYCQXTWXYWTOH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438252', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:14])[H:18])[Cl:15])[H:17]', inchi_key='FNYCQXTWXYWTOH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438253', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:14])[H:18])[Cl:15])[H:17]', inchi_key='FNYCQXTWXYWTOH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438254', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:14])[H:18])[Cl:15])[H:17]', inchi_key='FNYCQXTWXYWTOH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438255', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:14])[H:18])[Cl:15])[H:17]', inchi_key='FNYCQXTWXYWTOH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438306', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:14])[H:18])[Cl:15])[H:17]', inchi_key='FNYCQXTWXYWTOH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438307', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:14])[H:18])[Cl:15])[H:17]', inchi_key='FNYCQXTWXYWTOH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438308', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:14])[H:18])[Cl:15])[H:17]', inchi_key='FNYCQXTWXYWTOH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438309', cmiles='[H:25][c:1]1[c:2]([c:7]([c:10]2[c:9]([c:4]1[H:28])[N@@:17]([C:14]([C:15]([O:21]2)([H:33])[H:34])([H:31])[H:32])[S:24](=[O:19])(=[O:20])[c:12]3[c:6]([c:8]([c:3]([c:5]([c:11]3[O:22][H:38])[H:29])[H:27])[C:16]([H:35])([H:36])[H:37])[H:30])[C:13](=[O:18])[O:23][H:39])[H:26]', inchi_key='BXIKUHGWBXRTJF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438310', cmiles='[H:25][c:1]1[c:2]([c:7]([c:10]2[c:9]([c:4]1[H:28])[N@@:17]([C:14]([C:15]([O:21]2)([H:33])[H:34])([H:31])[H:32])[S:24](=[O:19])(=[O:20])[c:12]3[c:6]([c:8]([c:3]([c:5]([c:11]3[O:22][H:38])[H:29])[H:27])[C:16]([H:35])([H:36])[H:37])[H:30])[C:13](=[O:18])[O:23][H:39])[H:26]', inchi_key='BXIKUHGWBXRTJF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438311', cmiles='[H:25][c:1]1[c:2]([c:7]([c:10]2[c:9]([c:4]1[H:28])[N@@:17]([C:14]([C:15]([O:21]2)([H:33])[H:34])([H:31])[H:32])[S:24](=[O:19])(=[O:20])[c:12]3[c:6]([c:8]([c:3]([c:5]([c:11]3[O:22][H:38])[H:29])[H:27])[C:16]([H:35])([H:36])[H:37])[H:30])[C:13](=[O:18])[O:23][H:39])[H:26]', inchi_key='BXIKUHGWBXRTJF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438312', cmiles='[H:25][c:1]1[c:2]([c:7]([c:10]2[c:9]([c:4]1[H:28])[N@@:17]([C:14]([C:15]([O:21]2)([H:33])[H:34])([H:31])[H:32])[S:24](=[O:19])(=[O:20])[c:12]3[c:6]([c:8]([c:3]([c:5]([c:11]3[O:22][H:38])[H:29])[H:27])[C:16]([H:35])([H:36])[H:37])[H:30])[C:13](=[O:18])[O:23][H:39])[H:26]', inchi_key='BXIKUHGWBXRTJF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438313', cmiles='[H:25][c:1]1[c:2]([c:7]([c:10]2[c:9]([c:4]1[H:28])[N@@:17]([C:14]([C:15]([O:21]2)([H:33])[H:34])([H:31])[H:32])[S:24](=[O:19])(=[O:20])[c:12]3[c:6]([c:8]([c:3]([c:5]([c:11]3[O:22][H:38])[H:29])[H:27])[C:16]([H:35])([H:36])[H:37])[H:30])[C:13](=[O:18])[O:23][H:39])[H:26]', inchi_key='BXIKUHGWBXRTJF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438314', cmiles='[H:25][c:1]1[c:2]([c:7]([c:10]2[c:9]([c:4]1[H:28])[N@@:17]([C:14]([C:15]([O:21]2)([H:33])[H:34])([H:31])[H:32])[S:24](=[O:19])(=[O:20])[c:12]3[c:6]([c:8]([c:3]([c:5]([c:11]3[O:22][H:38])[H:29])[H:27])[C:16]([H:35])([H:36])[H:37])[H:30])[C:13](=[O:18])[O:23][H:39])[H:26]', inchi_key='BXIKUHGWBXRTJF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438315', cmiles='[H:25][c:1]1[c:2]([c:7]([c:10]2[c:9]([c:4]1[H:28])[N@@:17]([C:14]([C:15]([O:21]2)([H:33])[H:34])([H:31])[H:32])[S:24](=[O:19])(=[O:20])[c:12]3[c:6]([c:8]([c:3]([c:5]([c:11]3[O:22][H:38])[H:29])[H:27])[C:16]([H:35])([H:36])[H:37])[H:30])[C:13](=[O:18])[O:23][H:39])[H:26]', inchi_key='BXIKUHGWBXRTJF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438316', cmiles='[H:25][c:1]1[c:2]([c:7]([c:10]2[c:9]([c:4]1[H:28])[N@@:17]([C:14]([C:15]([O:21]2)([H:33])[H:34])([H:31])[H:32])[S:24](=[O:19])(=[O:20])[c:12]3[c:6]([c:8]([c:3]([c:5]([c:11]3[O:22][H:38])[H:29])[H:27])[C:16]([H:35])([H:36])[H:37])[H:30])[C:13](=[O:18])[O:23][H:39])[H:26]', inchi_key='BXIKUHGWBXRTJF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438317', cmiles='[H:25][c:1]1[c:2]([c:7]([c:10]2[c:9]([c:4]1[H:28])[N@@:17]([C:14]([C:15]([O:21]2)([H:33])[H:34])([H:31])[H:32])[S:24](=[O:19])(=[O:20])[c:12]3[c:6]([c:8]([c:3]([c:5]([c:11]3[O:22][H:38])[H:29])[H:27])[C:16]([H:35])([H:36])[H:37])[H:30])[C:13](=[O:18])[O:23][H:39])[H:26]', inchi_key='BXIKUHGWBXRTJF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438318', cmiles='[H:25][c:1]1[c:2]([c:7]([c:10]2[c:9]([c:4]1[H:28])[N@@:17]([C:14]([C:15]([O:21]2)([H:33])[H:34])([H:31])[H:32])[S:24](=[O:19])(=[O:20])[c:12]3[c:6]([c:8]([c:3]([c:5]([c:11]3[O:22][H:38])[H:29])[H:27])[C:16]([H:35])([H:36])[H:37])[H:30])[C:13](=[O:18])[O:23][H:39])[H:26]', inchi_key='BXIKUHGWBXRTJF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438319', cmiles='[H:25][c:1]1[c:2]([c:7]([c:10]2[c:9]([c:4]1[H:28])[N@@:17]([C:14]([C:15]([O:21]2)([H:33])[H:34])([H:31])[H:32])[S:24](=[O:19])(=[O:20])[c:12]3[c:6]([c:8]([c:3]([c:5]([c:11]3[O:22][H:38])[H:29])[H:27])[C:16]([H:35])([H:36])[H:37])[H:30])[C:13](=[O:18])[O:23][H:39])[H:26]', inchi_key='BXIKUHGWBXRTJF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438320', cmiles='[H:25][c:1]1[c:2]([c:7]([c:10]2[c:9]([c:4]1[H:28])[N@@:17]([C:14]([C:15]([O:21]2)([H:33])[H:34])([H:31])[H:32])[S:24](=[O:19])(=[O:20])[c:12]3[c:6]([c:8]([c:3]([c:5]([c:11]3[O:22][H:38])[H:29])[H:27])[C:16]([H:35])([H:36])[H:37])[H:30])[C:13](=[O:18])[O:23][H:39])[H:26]', inchi_key='BXIKUHGWBXRTJF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438321', cmiles='[H:25][c:1]1[c:2]([c:7]([c:10]2[c:9]([c:4]1[H:28])[N@@:17]([C:14]([C:15]([O:21]2)([H:33])[H:34])([H:31])[H:32])[S:24](=[O:19])(=[O:20])[c:12]3[c:6]([c:8]([c:3]([c:5]([c:11]3[O:22][H:38])[H:29])[H:27])[C:16]([H:35])([H:36])[H:37])[H:30])[C:13](=[O:18])[O:23][H:39])[H:26]', inchi_key='BXIKUHGWBXRTJF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438322', cmiles='[H:25][c:1]1[c:2]([c:7]([c:10]2[c:9]([c:4]1[H:28])[N@@:17]([C:14]([C:15]([O:21]2)([H:33])[H:34])([H:31])[H:32])[S:24](=[O:19])(=[O:20])[c:12]3[c:6]([c:8]([c:3]([c:5]([c:11]3[O:22][H:38])[H:29])[H:27])[C:16]([H:35])([H:36])[H:37])[H:30])[C:13](=[O:18])[O:23][H:39])[H:26]', inchi_key='BXIKUHGWBXRTJF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438323', cmiles='[H:25][c:1]1[c:2]([c:7]([c:10]2[c:9]([c:4]1[H:28])[N@@:17]([C:14]([C:15]([O:21]2)([H:33])[H:34])([H:31])[H:32])[S:24](=[O:19])(=[O:20])[c:12]3[c:6]([c:8]([c:3]([c:5]([c:11]3[O:22][H:38])[H:29])[H:27])[C:16]([H:35])([H:36])[H:37])[H:30])[C:13](=[O:18])[O:23][H:39])[H:26]', inchi_key='BXIKUHGWBXRTJF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438324', cmiles='[H:25][c:1]1[c:2]([c:7]([c:10]2[c:9]([c:4]1[H:28])[N@@:17]([C:14]([C:15]([O:21]2)([H:33])[H:34])([H:31])[H:32])[S:24](=[O:19])(=[O:20])[c:12]3[c:6]([c:8]([c:3]([c:5]([c:11]3[O:22][H:38])[H:29])[H:27])[C:16]([H:35])([H:36])[H:37])[H:30])[C:13](=[O:18])[O:23][H:39])[H:26]', inchi_key='BXIKUHGWBXRTJF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438325', cmiles='[H:25][c:1]1[c:2]([c:7]([c:10]2[c:9]([c:4]1[H:28])[N@@:17]([C:14]([C:15]([O:21]2)([H:33])[H:34])([H:31])[H:32])[S:24](=[O:19])(=[O:20])[c:12]3[c:6]([c:8]([c:3]([c:5]([c:11]3[O:22][H:38])[H:29])[H:27])[C:16]([H:35])([H:36])[H:37])[H:30])[C:13](=[O:18])[O:23][H:39])[H:26]', inchi_key='BXIKUHGWBXRTJF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438326', cmiles='[H:25][c:1]1[c:2]([c:7]([c:10]2[c:9]([c:4]1[H:28])[N@@:17]([C:14]([C:15]([O:21]2)([H:33])[H:34])([H:31])[H:32])[S:24](=[O:19])(=[O:20])[c:12]3[c:6]([c:8]([c:3]([c:5]([c:11]3[O:22][H:38])[H:29])[H:27])[C:16]([H:35])([H:36])[H:37])[H:30])[C:13](=[O:18])[O:23][H:39])[H:26]', inchi_key='BXIKUHGWBXRTJF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438327', cmiles='[H:25][c:1]1[c:2]([c:5]([c:10]2[c:9]([c:4]1[H:28])[n:19][c:13]([n:21]2[C:18]([H:38])([H:39])[H:40])[N:22]([H:41])/[N:20]=[C:14]/3\\\\[c:8]4[c:3]([c:6]([c:12]([c:7]([c:11]4[O:23][C:17]([C:16]([C:15]3([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[H:31])[Br:24])[H:30])[H:27])[H:29])[H:26]', inchi_key='CYIFEXGUDFCMEI-STZFKDTASA-N'), OptimizationResult(type='optimization', record_id='18438328', cmiles='[H:25][c:1]1[c:2]([c:5]([c:10]2[c:9]([c:4]1[H:28])[n:19][c:13]([n:21]2[C:18]([H:38])([H:39])[H:40])[N:22]([H:41])/[N:20]=[C:14]/3\\\\[c:8]4[c:3]([c:6]([c:12]([c:7]([c:11]4[O:23][C:17]([C:16]([C:15]3([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[H:31])[Br:24])[H:30])[H:27])[H:29])[H:26]', inchi_key='CYIFEXGUDFCMEI-STZFKDTASA-N'), OptimizationResult(type='optimization', record_id='18438329', cmiles='[H:25][c:1]1[c:2]([c:5]([c:10]2[c:9]([c:4]1[H:28])[n:19][c:13]([n:21]2[C:18]([H:38])([H:39])[H:40])[N:22]([H:41])/[N:20]=[C:14]/3\\\\[c:8]4[c:3]([c:6]([c:12]([c:7]([c:11]4[O:23][C:17]([C:16]([C:15]3([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[H:31])[Br:24])[H:30])[H:27])[H:29])[H:26]', inchi_key='CYIFEXGUDFCMEI-STZFKDTASA-N'), OptimizationResult(type='optimization', record_id='18438330', cmiles='[H:25][c:1]1[c:2]([c:5]([c:10]2[c:9]([c:4]1[H:28])[n:19][c:13]([n:21]2[C:18]([H:38])([H:39])[H:40])[N:22]([H:41])/[N:20]=[C:14]/3\\\\[c:8]4[c:3]([c:6]([c:12]([c:7]([c:11]4[O:23][C:17]([C:16]([C:15]3([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[H:31])[Br:24])[H:30])[H:27])[H:29])[H:26]', inchi_key='CYIFEXGUDFCMEI-STZFKDTASA-N'), OptimizationResult(type='optimization', record_id='18438331', cmiles='[H:25][c:1]1[c:2]([c:5]([c:10]2[c:9]([c:4]1[H:28])[n:19][c:13]([n:21]2[C:18]([H:38])([H:39])[H:40])[N:22]([H:41])/[N:20]=[C:14]/3\\\\[c:8]4[c:3]([c:6]([c:12]([c:7]([c:11]4[O:23][C:17]([C:16]([C:15]3([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[H:31])[Br:24])[H:30])[H:27])[H:29])[H:26]', inchi_key='CYIFEXGUDFCMEI-STZFKDTASA-N'), OptimizationResult(type='optimization', record_id='18438332', cmiles='[H:25][c:1]1[c:2]([c:5]([c:10]2[c:9]([c:4]1[H:28])[n:19][c:13]([n:21]2[C:18]([H:38])([H:39])[H:40])[N:22]([H:41])/[N:20]=[C:14]/3\\\\[c:8]4[c:3]([c:6]([c:12]([c:7]([c:11]4[O:23][C:17]([C:16]([C:15]3([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[H:31])[Br:24])[H:30])[H:27])[H:29])[H:26]', inchi_key='CYIFEXGUDFCMEI-STZFKDTASA-N'), OptimizationResult(type='optimization', record_id='18438333', cmiles='[H:25][c:1]1[c:2]([c:5]([c:10]2[c:9]([c:4]1[H:28])[n:19][c:13]([n:21]2[C:18]([H:38])([H:39])[H:40])[N:22]([H:41])/[N:20]=[C:14]/3\\\\[c:8]4[c:3]([c:6]([c:12]([c:7]([c:11]4[O:23][C:17]([C:16]([C:15]3([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[H:31])[Br:24])[H:30])[H:27])[H:29])[H:26]', inchi_key='CYIFEXGUDFCMEI-STZFKDTASA-N'), OptimizationResult(type='optimization', record_id='18438334', cmiles='[H:25][c:1]1[c:2]([c:5]([c:10]2[c:9]([c:4]1[H:28])[n:19][c:13]([n:21]2[C:18]([H:38])([H:39])[H:40])[N:22]([H:41])/[N:20]=[C:14]/3\\\\[c:8]4[c:3]([c:6]([c:12]([c:7]([c:11]4[O:23][C:17]([C:16]([C:15]3([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[H:31])[Br:24])[H:30])[H:27])[H:29])[H:26]', inchi_key='CYIFEXGUDFCMEI-STZFKDTASA-N'), OptimizationResult(type='optimization', record_id='18438335', cmiles='[H:13][c:1]1[c:3]([n:7][c:5]([c:2]([c:4]1[Cl:12])[H:14])[S:11][C:6]([F:8])([F:9])[F:10])[H:15]', inchi_key='OBXCSMGTBJVCNA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438336', cmiles='[H:13][c:1]1[c:3]([n:7][c:5]([c:2]([c:4]1[Cl:12])[H:14])[S:11][C:6]([F:8])([F:9])[F:10])[H:15]', inchi_key='OBXCSMGTBJVCNA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438338', cmiles='[H:13][c:1]1[c:3]([n:7][c:5]([c:2]([c:4]1[Cl:12])[H:14])[S:11][C:6]([F:8])([F:9])[F:10])[H:15]', inchi_key='OBXCSMGTBJVCNA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438341', cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:11]([c:6]1[H:25])[N:17]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:18])[c:9]3[c:4]([c:3]([c:5]([c:10]([c:8]3[H:27])[C:16]([H:32])([H:33])[H:34])[H:24])[H:22])[H:23])[H:26])[H:21]', inchi_key='VMPNRQAXCXSEDV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438343', cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:11]([c:6]1[H:25])[N:17]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:18])[c:9]3[c:4]([c:3]([c:5]([c:10]([c:8]3[H:27])[C:16]([H:32])([H:33])[H:34])[H:24])[H:22])[H:23])[H:26])[H:21]', inchi_key='VMPNRQAXCXSEDV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438344', cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:11]([c:6]1[H:25])[N:17]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:18])[c:9]3[c:4]([c:3]([c:5]([c:10]([c:8]3[H:27])[C:16]([H:32])([H:33])[H:34])[H:24])[H:22])[H:23])[H:26])[H:21]', inchi_key='VMPNRQAXCXSEDV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438345', cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:11]([c:6]1[H:25])[N:17]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:18])[c:9]3[c:4]([c:3]([c:5]([c:10]([c:8]3[H:27])[C:16]([H:32])([H:33])[H:34])[H:24])[H:22])[H:23])[H:26])[H:21]', inchi_key='VMPNRQAXCXSEDV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438346', cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:11]([c:6]1[H:25])[N:17]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:18])[c:9]3[c:4]([c:3]([c:5]([c:10]([c:8]3[H:27])[C:16]([H:32])([H:33])[H:34])[H:24])[H:22])[H:23])[H:26])[H:21]', inchi_key='VMPNRQAXCXSEDV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438347', cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:11]([c:6]1[H:25])[N:17]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:18])[c:9]3[c:4]([c:3]([c:5]([c:10]([c:8]3[H:27])[C:16]([H:32])([H:33])[H:34])[H:24])[H:22])[H:23])[H:26])[H:21]', inchi_key='VMPNRQAXCXSEDV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438348', cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:11]([c:6]1[H:25])[N:17]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:18])[c:9]3[c:4]([c:3]([c:5]([c:10]([c:8]3[H:27])[C:16]([H:32])([H:33])[H:34])[H:24])[H:22])[H:23])[H:26])[H:21]', inchi_key='VMPNRQAXCXSEDV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438349', cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:11]([c:6]1[H:25])[N:17]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:18])[c:9]3[c:4]([c:3]([c:5]([c:10]([c:8]3[H:27])[C:16]([H:32])([H:33])[H:34])[H:24])[H:22])[H:23])[H:26])[H:21]', inchi_key='VMPNRQAXCXSEDV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438350', cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:11]([c:6]1[H:25])[N:17]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:18])[c:9]3[c:4]([c:3]([c:5]([c:10]([c:8]3[H:27])[C:16]([H:32])([H:33])[H:34])[H:24])[H:22])[H:23])[H:26])[H:21]', inchi_key='VMPNRQAXCXSEDV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438351', cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:11]([c:6]1[H:25])[N:17]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:18])[c:9]3[c:4]([c:3]([c:5]([c:10]([c:8]3[H:27])[C:16]([H:32])([H:33])[H:34])[H:24])[H:22])[H:23])[H:26])[H:21]', inchi_key='VMPNRQAXCXSEDV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438352', cmiles='[H:14][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:16])[S:13][C:8]([H:21])([H:22])[C:7]([H:18])([H:19])[H:20])[H:17])[C:9]([F:10])([F:11])[F:12])[H:15]', inchi_key='HIAGQDRTGGYWJW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438353', cmiles='[H:14][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:16])[S:13][C:8]([H:21])([H:22])[C:7]([H:18])([H:19])[H:20])[H:17])[C:9]([F:10])([F:11])[F:12])[H:15]', inchi_key='HIAGQDRTGGYWJW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438354', cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:19])[O:15][H:25])[H:20])/[C:9](=[N:12]/[N:13]([H:24])[C:8]2=[N:11][C:7](=[O:14])[C:10]([S:16]2)([H:22])[H:23])/[H:21])[H:18]', inchi_key='DGHCJBIQTOAXJQ-VZUCSPMQSA-N'), OptimizationResult(type='optimization', record_id='18438355', cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:19])[O:15][H:25])[H:20])/[C:9](=[N:12]/[N:13]([H:24])[C:8]2=[N:11][C:7](=[O:14])[C:10]([S:16]2)([H:22])[H:23])/[H:21])[H:18]', inchi_key='DGHCJBIQTOAXJQ-VZUCSPMQSA-N'), OptimizationResult(type='optimization', record_id='18438356', cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:19])[O:15][H:25])[H:20])/[C:9](=[N:12]/[N:13]([H:24])[C:8]2=[N:11][C:7](=[O:14])[C:10]([S:16]2)([H:22])[H:23])/[H:21])[H:18]', inchi_key='DGHCJBIQTOAXJQ-VZUCSPMQSA-N'), OptimizationResult(type='optimization', record_id='18438357', cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:19])[O:15][H:25])[H:20])/[C:9](=[N:12]/[N:13]([H:24])[C:8]2=[N:11][C:7](=[O:14])[C:10]([S:16]2)([H:22])[H:23])/[H:21])[H:18]', inchi_key='DGHCJBIQTOAXJQ-VZUCSPMQSA-N'), OptimizationResult(type='optimization', record_id='18438358', cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:19])[O:15][H:25])[H:20])/[C:9](=[N:12]/[N:13]([H:24])[C:8]2=[N:11][C:7](=[O:14])[C:10]([S:16]2)([H:22])[H:23])/[H:21])[H:18]', inchi_key='DGHCJBIQTOAXJQ-VZUCSPMQSA-N'), OptimizationResult(type='optimization', record_id='18438359', cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:19])[O:15][H:25])[H:20])/[C:9](=[N:12]/[N:13]([H:24])[C:8]2=[N:11][C:7](=[O:14])[C:10]([S:16]2)([H:22])[H:23])/[H:21])[H:18]', inchi_key='DGHCJBIQTOAXJQ-VZUCSPMQSA-N'), OptimizationResult(type='optimization', record_id='18438360', cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:19])[O:15][H:25])[H:20])/[C:9](=[N:12]/[N:13]([H:24])[C:8]2=[N:11][C:7](=[O:14])[C:10]([S:16]2)([H:22])[H:23])/[H:21])[H:18]', inchi_key='DGHCJBIQTOAXJQ-VZUCSPMQSA-N'), OptimizationResult(type='optimization', record_id='18438361', cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:19])[O:15][H:25])[H:20])/[C:9](=[N:12]/[N:13]([H:24])[C:8]2=[N:11][C:7](=[O:14])[C:10]([S:16]2)([H:22])[H:23])/[H:21])[H:18]', inchi_key='DGHCJBIQTOAXJQ-VZUCSPMQSA-N'), OptimizationResult(type='optimization', record_id='18438362', cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:19])[O:15][H:25])[H:20])/[C:9](=[N:12]/[N:13]([H:24])[C:8]2=[N:11][C:7](=[O:14])[C:10]([S:16]2)([H:22])[H:23])/[H:21])[H:18]', inchi_key='DGHCJBIQTOAXJQ-VZUCSPMQSA-N'), OptimizationResult(type='optimization', record_id='18438363', cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:19])[O:15][H:25])[H:20])/[C:9](=[N:12]/[N:13]([H:24])[C:8]2=[N:11][C:7](=[O:14])[C:10]([S:16]2)([H:22])[H:23])/[H:21])[H:18]', inchi_key='DGHCJBIQTOAXJQ-VZUCSPMQSA-N'), OptimizationResult(type='optimization', record_id='18438364', cmiles='[H:13][c:1]1[c:2]([c:4]([n:7][c:5]([c:3]1[H:15])[I:12])[S:11][C:6]([F:8])([F:9])[F:10])[H:14]', inchi_key='VNBYRRQUVLSYTB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438365', cmiles='[H:13][c:1]1[c:2]([c:4]([n:7][c:5]([c:3]1[H:15])[I:12])[S:11][C:6]([F:8])([F:9])[F:10])[H:14]', inchi_key='VNBYRRQUVLSYTB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438366', cmiles='[H:13][c:1]1[c:2]([c:4]([n:7][c:5]([c:3]1[H:15])[I:12])[S:11][C:6]([F:8])([F:9])[F:10])[H:14]', inchi_key='VNBYRRQUVLSYTB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438367', cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:10]([c:5]1[H:24])[N:16]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:17])[c:9]3[c:4]([c:3]([c:6]([c:11]([c:8]3[H:27])[F:18])[H:25])[H:22])[H:23])[H:26])[H:21]', inchi_key='ZXXUHSTUAWKJDG-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438368', cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:10]([c:5]1[H:24])[N:16]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:17])[c:9]3[c:4]([c:3]([c:6]([c:11]([c:8]3[H:27])[F:18])[H:25])[H:22])[H:23])[H:26])[H:21]', inchi_key='ZXXUHSTUAWKJDG-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438369', cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:10]([c:5]1[H:24])[N:16]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:17])[c:9]3[c:4]([c:3]([c:6]([c:11]([c:8]3[H:27])[F:18])[H:25])[H:22])[H:23])[H:26])[H:21]', inchi_key='ZXXUHSTUAWKJDG-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438370', cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:10]([c:5]1[H:24])[N:16]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:17])[c:9]3[c:4]([c:3]([c:6]([c:11]([c:8]3[H:27])[F:18])[H:25])[H:22])[H:23])[H:26])[H:21]', inchi_key='ZXXUHSTUAWKJDG-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438371', cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:10]([c:5]1[H:24])[N:16]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:17])[c:9]3[c:4]([c:3]([c:6]([c:11]([c:8]3[H:27])[F:18])[H:25])[H:22])[H:23])[H:26])[H:21]', inchi_key='ZXXUHSTUAWKJDG-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438372', cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:10]([c:5]1[H:24])[N:16]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:17])[c:9]3[c:4]([c:3]([c:6]([c:11]([c:8]3[H:27])[F:18])[H:25])[H:22])[H:23])[H:26])[H:21]', inchi_key='ZXXUHSTUAWKJDG-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438394', cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:10]([c:5]1[H:24])[N:16]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:17])[c:9]3[c:4]([c:3]([c:6]([c:11]([c:8]3[H:27])[F:18])[H:25])[H:22])[H:23])[H:26])[H:21]', inchi_key='ZXXUHSTUAWKJDG-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438395', cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:10]([c:5]1[H:24])[N:16]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:17])[c:9]3[c:4]([c:3]([c:6]([c:11]([c:8]3[H:27])[F:18])[H:25])[H:22])[H:23])[H:26])[H:21]', inchi_key='ZXXUHSTUAWKJDG-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438396', cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:10]([c:5]1[H:24])[N:16]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:17])[c:9]3[c:4]([c:3]([c:6]([c:11]([c:8]3[H:27])[F:18])[H:25])[H:22])[H:23])[H:26])[H:21]', inchi_key='ZXXUHSTUAWKJDG-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438397', cmiles='[H:12][c:1]1[c:4]([c:2]([c:6]([c:3]([c:5]1[S:10][C:8]([H:18])([H:19])[C:7]([H:15])([H:16])[H:17])[H:14])[Cl:11])[H:13])[F:9]', inchi_key='FTTKTXSDAXLUBM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438398', cmiles='[H:12][c:1]1[c:4]([c:2]([c:6]([c:3]([c:5]1[S:10][C:8]([H:18])([H:19])[C:7]([H:15])([H:16])[H:17])[H:14])[Cl:11])[H:13])[F:9]', inchi_key='FTTKTXSDAXLUBM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438399', cmiles='[H:23][c:1]1[c:3]([c:7]([c:11]([c:8]([c:4]1[H:26])[H:30])[N:17]\\\\2[C:13](=[O:18])[C:15]([S:21]/[C:14]2=[N:16]\\\\[S:22](=[O:19])(=[O:20])[c:12]3[c:9]([c:5]([c:2]([c:6]([c:10]3[H:32])[H:28])[H:24])[H:27])[H:31])([H:33])[H:34])[H:29])[H:25]', inchi_key='ZAGPLLBFUWFUQH-NXVVXOECSA-N'), OptimizationResult(type='optimization', record_id='18438400', cmiles='[H:16][c:2]1[c:3]([c:7]([c:4]([c:6]([c:5]1[C@@:9]([H:21])([C:8]([H:19])([H:20])[C:1]#[N:10])[N:11]([H:22])[H:23])[N+:12](=[O:14])[O-:13])[H:18])[F:15])[H:17]', inchi_key='GKUCRKARRYLTMY-MRVPVSSYSA-N'), OptimizationResult(type='optimization', record_id='18438401', cmiles='[H:16][c:2]1[c:3]([c:7]([c:4]([c:6]([c:5]1[C@@:9]([H:21])([C:8]([H:19])([H:20])[C:1]#[N:10])[N:11]([H:22])[H:23])[N+:12](=[O:14])[O-:13])[H:18])[F:15])[H:17]', inchi_key='GKUCRKARRYLTMY-MRVPVSSYSA-N'), OptimizationResult(type='optimization', record_id='18438425', cmiles='[H:16][c:2]1[c:3]([c:7]([c:4]([c:6]([c:5]1[C@@:9]([H:21])([C:8]([H:19])([H:20])[C:1]#[N:10])[N:11]([H:22])[H:23])[N+:12](=[O:14])[O-:13])[H:18])[F:15])[H:17]', inchi_key='GKUCRKARRYLTMY-MRVPVSSYSA-N'), OptimizationResult(type='optimization', record_id='18438426', cmiles='[H:16][c:2]1[c:3]([c:7]([c:4]([c:6]([c:5]1[C@@:9]([H:21])([C:8]([H:19])([H:20])[C:1]#[N:10])[N:11]([H:22])[H:23])[N+:12](=[O:14])[O-:13])[H:18])[F:15])[H:17]', inchi_key='GKUCRKARRYLTMY-MRVPVSSYSA-N'), OptimizationResult(type='optimization', record_id='18438427', cmiles='[H:16][c:2]1[c:3]([c:7]([c:4]([c:6]([c:5]1[C@@:9]([H:21])([C:8]([H:19])([H:20])[C:1]#[N:10])[N:11]([H:22])[H:23])[N+:12](=[O:14])[O-:13])[H:18])[F:15])[H:17]', inchi_key='GKUCRKARRYLTMY-MRVPVSSYSA-N'), OptimizationResult(type='optimization', record_id='18438428', cmiles='[H:15][c:2]1[c:4]([c:6]([c:3]([c:7]([c:5]1[F:12])[Br:14])[H:16])[F:13])[O:11][C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:1]#[N:10]', inchi_key='BFLCMYNHPCBHOU-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438429', cmiles='[H:15][c:2]1[c:4]([c:6]([c:3]([c:7]([c:5]1[F:12])[Br:14])[H:16])[F:13])[O:11][C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:1]#[N:10]', inchi_key='BFLCMYNHPCBHOU-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438430', cmiles='[H:15][c:2]1[c:4]([c:6]([c:3]([c:7]([c:5]1[F:12])[Br:14])[H:16])[F:13])[O:11][C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:1]#[N:10]', inchi_key='BFLCMYNHPCBHOU-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438431', cmiles='[H:15][c:2]1[c:4]([c:6]([c:3]([c:7]([c:5]1[F:12])[Br:14])[H:16])[F:13])[O:11][C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:1]#[N:10]', inchi_key='BFLCMYNHPCBHOU-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438499', cmiles='[H:15][c:2]1[c:4]([c:6]([c:3]([c:7]([c:5]1[F:12])[Br:14])[H:16])[F:13])[O:11][C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:1]#[N:10]', inchi_key='BFLCMYNHPCBHOU-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438502', cmiles='[H:15][c:2]1[c:4]([c:6]([c:3]([c:7]([c:5]1[F:12])[Br:14])[H:16])[F:13])[O:11][C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:1]#[N:10]', inchi_key='BFLCMYNHPCBHOU-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438503', cmiles='[H:22][c:1]1[c:3]([c:6]([c:4]([c:2]([c:5]1/[N:15]=[N:16]/[c:10]2[n:14][n:17]3[c:9](=[O:18])[c:7]([c:8]([n:13][c:11]3[s:19]2)[C:12]([H:26])([H:27])[H:28])[Br:21])[H:23])[H:25])[Br:20])[H:24]', inchi_key='IMLCFYDEDJDFDA-WUKNDPDISA-N'), OptimizationResult(type='optimization', record_id='18438504', cmiles='[H:13][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[S:11][C:7](=[O:9])[C:8]([H:16])([H:17])[H:18])[H:15])[F:10])[Cl:12])[H:14]', inchi_key='UJSRHESZAVJFFO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438505', cmiles='[H:13][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[S:11][C:7](=[O:9])[C:8]([H:16])([H:17])[H:18])[H:15])[F:10])[Cl:12])[H:14]', inchi_key='UJSRHESZAVJFFO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438506', cmiles='[H:13][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[S:11][C:7](=[O:9])[C:8]([H:16])([H:17])[H:18])[H:15])[F:10])[Cl:12])[H:14]', inchi_key='UJSRHESZAVJFFO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438507', cmiles='[H:13][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[S:11][C:7](=[O:9])[C:8]([H:16])([H:17])[H:18])[H:15])[F:10])[Cl:12])[H:14]', inchi_key='UJSRHESZAVJFFO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438508', cmiles='[H:13][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[S:11][C:7](=[O:9])[C:8]([H:16])([H:17])[H:18])[H:15])[F:10])[Cl:12])[H:14]', inchi_key='UJSRHESZAVJFFO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438509', cmiles='[H:13][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[S:11][C:7](=[O:9])[C:8]([H:16])([H:17])[H:18])[H:15])[F:10])[Cl:12])[H:14]', inchi_key='UJSRHESZAVJFFO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438510', cmiles='[H:19][c:1]1[c:4]([c:11]([c:5]([c:2]([c:9]1[S:16][c:10]2[c:3]([c:6]([c:12]([c:7]([c:8]2[C:13](=[O:14])[O:15][H:26])[H:25])[Cl:18])[H:24])[H:21])[H:20])[H:23])[Cl:17])[H:22]', inchi_key='YVCUWBJKGWDSBE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438511', cmiles='[H:19][c:1]1[c:4]([c:11]([c:5]([c:2]([c:9]1[S:16][c:10]2[c:3]([c:6]([c:12]([c:7]([c:8]2[C:13](=[O:14])[O:15][H:26])[H:25])[Cl:18])[H:24])[H:21])[H:20])[H:23])[Cl:17])[H:22]', inchi_key='YVCUWBJKGWDSBE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438512', cmiles='[H:19][c:1]1[c:4]([c:11]([c:5]([c:2]([c:9]1[S:16][c:10]2[c:3]([c:6]([c:12]([c:7]([c:8]2[C:13](=[O:14])[O:15][H:26])[H:25])[Cl:18])[H:24])[H:21])[H:20])[H:23])[Cl:17])[H:22]', inchi_key='YVCUWBJKGWDSBE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438513', cmiles='[H:19][c:1]1[c:4]([c:11]([c:5]([c:2]([c:9]1[S:16][c:10]2[c:3]([c:6]([c:12]([c:7]([c:8]2[C:13](=[O:14])[O:15][H:26])[H:25])[Cl:18])[H:24])[H:21])[H:20])[H:23])[Cl:17])[H:22]', inchi_key='YVCUWBJKGWDSBE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438514', cmiles='[H:19][c:1]1[c:4]([c:11]([c:5]([c:2]([c:9]1[S:16][c:10]2[c:3]([c:6]([c:12]([c:7]([c:8]2[C:13](=[O:14])[O:15][H:26])[H:25])[Cl:18])[H:24])[H:21])[H:20])[H:23])[Cl:17])[H:22]', inchi_key='YVCUWBJKGWDSBE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438515', cmiles='[H:19][c:1]1[c:4]([c:11]([c:5]([c:2]([c:9]1[S:16][c:10]2[c:3]([c:6]([c:12]([c:7]([c:8]2[C:13](=[O:14])[O:15][H:26])[H:25])[Cl:18])[H:24])[H:21])[H:20])[H:23])[Cl:17])[H:22]', inchi_key='YVCUWBJKGWDSBE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438516', cmiles='[H:19][c:1]1[c:4]([c:11]([c:5]([c:2]([c:9]1[S:16][c:10]2[c:3]([c:6]([c:12]([c:7]([c:8]2[C:13](=[O:14])[O:15][H:26])[H:25])[Cl:18])[H:24])[H:21])[H:20])[H:23])[Cl:17])[H:22]', inchi_key='YVCUWBJKGWDSBE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438517', cmiles='[H:19][c:1]1[c:4]([c:11]([c:5]([c:2]([c:9]1[S:16][c:10]2[c:3]([c:6]([c:12]([c:7]([c:8]2[C:13](=[O:14])[O:15][H:26])[H:25])[Cl:18])[H:24])[H:21])[H:20])[H:23])[Cl:17])[H:22]', inchi_key='YVCUWBJKGWDSBE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438518', cmiles='[H:19][c:1]1[c:4]([c:11]([c:5]([c:2]([c:9]1[S:16][c:10]2[c:3]([c:6]([c:12]([c:7]([c:8]2[C:13](=[O:14])[O:15][H:26])[H:25])[Cl:18])[H:24])[H:21])[H:20])[H:23])[Cl:17])[H:22]', inchi_key='YVCUWBJKGWDSBE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438519', cmiles='[H:19][c:1]1[c:4]([c:11]([c:5]([c:2]([c:9]1[S:16][c:10]2[c:3]([c:6]([c:12]([c:7]([c:8]2[C:13](=[O:14])[O:15][H:26])[H:25])[Cl:18])[H:24])[H:21])[H:20])[H:23])[Cl:17])[H:22]', inchi_key='YVCUWBJKGWDSBE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438520', cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438521', cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438522', cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438523', cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438524', cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438525', cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438526', cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438527', cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438528', cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438529', cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438530', cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438531', cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438532', cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438545', cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438596', cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438614', cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438615', cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438616', cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438644', cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438645', cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438646', cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438647', cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438655', cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438681', cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438682', cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438683', cmiles='[H:21][c:1]1[c:2]([c:4]([c:10]2[c:8]([c:3]1[H:23])[c:13]([c:14]([s:17]2)/[C:15](=[N:16]/[c:9]3[c:7]([c:11]([c:5]([c:6]([c:12]3[Cl:19])[H:26])[H:25])[Cl:18])[H:27])/[H:28])[Cl:20])[H:24])[H:22]', inchi_key='MEULQUZQHHXICH-UFWORHAWSA-N'), OptimizationResult(type='optimization', record_id='18438684', cmiles='[H:21][c:1]1[c:2]([c:4]([c:10]2[c:8]([c:3]1[H:23])[c:13]([c:14]([s:17]2)/[C:15](=[N:16]/[c:9]3[c:7]([c:11]([c:5]([c:6]([c:12]3[Cl:19])[H:26])[H:25])[Cl:18])[H:27])/[H:28])[Cl:20])[H:24])[H:22]', inchi_key='MEULQUZQHHXICH-UFWORHAWSA-N'), OptimizationResult(type='optimization', record_id='18438685', cmiles='[H:21][c:1]1[c:2]([c:4]([c:10]2[c:8]([c:3]1[H:23])[c:13]([c:14]([s:17]2)/[C:15](=[N:16]/[c:9]3[c:7]([c:11]([c:5]([c:6]([c:12]3[Cl:19])[H:26])[H:25])[Cl:18])[H:27])/[H:28])[Cl:20])[H:24])[H:22]', inchi_key='MEULQUZQHHXICH-UFWORHAWSA-N'), OptimizationResult(type='optimization', record_id='18438686', cmiles='[H:21][c:1]1[c:2]([c:4]([c:10]2[c:8]([c:3]1[H:23])[c:13]([c:14]([s:17]2)/[C:15](=[N:16]/[c:9]3[c:7]([c:11]([c:5]([c:6]([c:12]3[Cl:19])[H:26])[H:25])[Cl:18])[H:27])/[H:28])[Cl:20])[H:24])[H:22]', inchi_key='MEULQUZQHHXICH-UFWORHAWSA-N'), OptimizationResult(type='optimization', record_id='18438687', cmiles='[H:24][c:1]1[c:2]([c:4]([c:9]2[c:8]([c:3]1[H:26])[C:15]([C:17]([N:20]([C:16]2([H:33])[H:34])[C:14](=[O:22])[N:21]([H:40])[c:11]3[c:6]([c:5]([c:10]4[c:12]([c:7]3[H:30])[o:23][c:13]([n:19]4)[C:18]([H:37])([H:38])[H:39])[H:28])[H:29])([H:35])[H:36])([H:31])[H:32])[H:27])[H:25]', inchi_key='PGHFQDWERVOIQY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438688', cmiles='[H:24][c:1]1[c:2]([c:4]([c:9]2[c:8]([c:3]1[H:26])[C:15]([C:17]([N:20]([C:16]2([H:33])[H:34])[C:14](=[O:22])[N:21]([H:40])[c:11]3[c:6]([c:5]([c:10]4[c:12]([c:7]3[H:30])[o:23][c:13]([n:19]4)[C:18]([H:37])([H:38])[H:39])[H:28])[H:29])([H:35])[H:36])([H:31])[H:32])[H:27])[H:25]', inchi_key='PGHFQDWERVOIQY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438689', cmiles='[H:24][c:1]1[c:2]([c:4]([c:9]2[c:8]([c:3]1[H:26])[C:15]([C:17]([N:20]([C:16]2([H:33])[H:34])[C:14](=[O:22])[N:21]([H:40])[c:11]3[c:6]([c:5]([c:10]4[c:12]([c:7]3[H:30])[o:23][c:13]([n:19]4)[C:18]([H:37])([H:38])[H:39])[H:28])[H:29])([H:35])[H:36])([H:31])[H:32])[H:27])[H:25]', inchi_key='PGHFQDWERVOIQY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438690', cmiles='[H:24][c:1]1[c:2]([c:4]([c:9]2[c:8]([c:3]1[H:26])[C:15]([C:17]([N:20]([C:16]2([H:33])[H:34])[C:14](=[O:22])[N:21]([H:40])[c:11]3[c:6]([c:5]([c:10]4[c:12]([c:7]3[H:30])[o:23][c:13]([n:19]4)[C:18]([H:37])([H:38])[H:39])[H:28])[H:29])([H:35])[H:36])([H:31])[H:32])[H:27])[H:25]', inchi_key='PGHFQDWERVOIQY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438691', cmiles='[H:24][c:1]1[c:2]([c:4]([c:9]2[c:8]([c:3]1[H:26])[C:15]([C:17]([N:20]([C:16]2([H:33])[H:34])[C:14](=[O:22])[N:21]([H:40])[c:11]3[c:6]([c:5]([c:10]4[c:12]([c:7]3[H:30])[o:23][c:13]([n:19]4)[C:18]([H:37])([H:38])[H:39])[H:28])[H:29])([H:35])[H:36])([H:31])[H:32])[H:27])[H:25]', inchi_key='PGHFQDWERVOIQY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438692', cmiles='[H:24][c:1]1[c:2]([c:4]([c:9]2[c:8]([c:3]1[H:26])[C:15]([C:17]([N:20]([C:16]2([H:33])[H:34])[C:14](=[O:22])[N:21]([H:40])[c:11]3[c:6]([c:5]([c:10]4[c:12]([c:7]3[H:30])[o:23][c:13]([n:19]4)[C:18]([H:37])([H:38])[H:39])[H:28])[H:29])([H:35])[H:36])([H:31])[H:32])[H:27])[H:25]', inchi_key='PGHFQDWERVOIQY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438693', cmiles='[H:24][c:1]1[c:2]([c:4]([c:9]2[c:8]([c:3]1[H:26])[C:15]([C:17]([N:20]([C:16]2([H:33])[H:34])[C:14](=[O:22])[N:21]([H:40])[c:11]3[c:6]([c:5]([c:10]4[c:12]([c:7]3[H:30])[o:23][c:13]([n:19]4)[C:18]([H:37])([H:38])[H:39])[H:28])[H:29])([H:35])[H:36])([H:31])[H:32])[H:27])[H:25]', inchi_key='PGHFQDWERVOIQY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438694', cmiles='[H:24][c:1]1[c:2]([c:4]([c:9]2[c:8]([c:3]1[H:26])[C:15]([C:17]([N:20]([C:16]2([H:33])[H:34])[C:14](=[O:22])[N:21]([H:40])[c:11]3[c:6]([c:5]([c:10]4[c:12]([c:7]3[H:30])[o:23][c:13]([n:19]4)[C:18]([H:37])([H:38])[H:39])[H:28])[H:29])([H:35])[H:36])([H:31])[H:32])[H:27])[H:25]', inchi_key='PGHFQDWERVOIQY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438707', cmiles='[H:24][c:1]1[c:2]([c:4]([c:9]2[c:8]([c:3]1[H:26])[C:15]([C:17]([N:20]([C:16]2([H:33])[H:34])[C:14](=[O:22])[N:21]([H:40])[c:11]3[c:6]([c:5]([c:10]4[c:12]([c:7]3[H:30])[o:23][c:13]([n:19]4)[C:18]([H:37])([H:38])[H:39])[H:28])[H:29])([H:35])[H:36])([H:31])[H:32])[H:27])[H:25]', inchi_key='PGHFQDWERVOIQY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438708', cmiles='[H:24][c:1]1[c:2]([c:4]([c:9]2[c:8]([c:3]1[H:26])[C:15]([C:17]([N:20]([C:16]2([H:33])[H:34])[C:14](=[O:22])[N:21]([H:40])[c:11]3[c:6]([c:5]([c:10]4[c:12]([c:7]3[H:30])[o:23][c:13]([n:19]4)[C:18]([H:37])([H:38])[H:39])[H:28])[H:29])([H:35])[H:36])([H:31])[H:32])[H:27])[H:25]', inchi_key='PGHFQDWERVOIQY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438709', cmiles='[H:24][c:1]1[c:2]([c:4]([c:9]2[c:8]([c:3]1[H:26])[C:15]([C:17]([N:20]([C:16]2([H:33])[H:34])[C:14](=[O:22])[N:21]([H:40])[c:11]3[c:6]([c:5]([c:10]4[c:12]([c:7]3[H:30])[o:23][c:13]([n:19]4)[C:18]([H:37])([H:38])[H:39])[H:28])[H:29])([H:35])[H:36])([H:31])[H:32])[H:27])[H:25]', inchi_key='PGHFQDWERVOIQY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438710', cmiles='[H:24][c:1]1[c:2]([c:4]([c:9]2[c:8]([c:3]1[H:26])[C:15]([C:17]([N:20]([C:16]2([H:33])[H:34])[C:14](=[O:22])[N:21]([H:40])[c:11]3[c:6]([c:5]([c:10]4[c:12]([c:7]3[H:30])[o:23][c:13]([n:19]4)[C:18]([H:37])([H:38])[H:39])[H:28])[H:29])([H:35])[H:36])([H:31])[H:32])[H:27])[H:25]', inchi_key='PGHFQDWERVOIQY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438711', cmiles='[H:24][c:1]1[c:2]([c:4]([c:9]2[c:8]([c:3]1[H:26])[C:15]([C:17]([N:20]([C:16]2([H:33])[H:34])[C:14](=[O:22])[N:21]([H:40])[c:11]3[c:6]([c:5]([c:10]4[c:12]([c:7]3[H:30])[o:23][c:13]([n:19]4)[C:18]([H:37])([H:38])[H:39])[H:28])[H:29])([H:35])[H:36])([H:31])[H:32])[H:27])[H:25]', inchi_key='PGHFQDWERVOIQY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438712', cmiles='[H:24][c:1]1[c:2]([c:4]([c:9]2[c:8]([c:3]1[H:26])[C:15]([C:17]([N:20]([C:16]2([H:33])[H:34])[C:14](=[O:22])[N:21]([H:40])[c:11]3[c:6]([c:5]([c:10]4[c:12]([c:7]3[H:30])[o:23][c:13]([n:19]4)[C:18]([H:37])([H:38])[H:39])[H:28])[H:29])([H:35])[H:36])([H:31])[H:32])[H:27])[H:25]', inchi_key='PGHFQDWERVOIQY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438713', cmiles='[H:24][c:1]1[c:2]([c:4]([c:9]2[c:8]([c:3]1[H:26])[C:15]([C:17]([N:20]([C:16]2([H:33])[H:34])[C:14](=[O:22])[N:21]([H:40])[c:11]3[c:6]([c:5]([c:10]4[c:12]([c:7]3[H:30])[o:23][c:13]([n:19]4)[C:18]([H:37])([H:38])[H:39])[H:28])[H:29])([H:35])[H:36])([H:31])[H:32])[H:27])[H:25]', inchi_key='PGHFQDWERVOIQY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438744', cmiles='[H:24][c:1]1[c:2]([c:4]([c:9]2[c:8]([c:3]1[H:26])[C:15]([C:17]([N:20]([C:16]2([H:33])[H:34])[C:14](=[O:22])[N:21]([H:40])[c:11]3[c:6]([c:5]([c:10]4[c:12]([c:7]3[H:30])[o:23][c:13]([n:19]4)[C:18]([H:37])([H:38])[H:39])[H:28])[H:29])([H:35])[H:36])([H:31])[H:32])[H:27])[H:25]', inchi_key='PGHFQDWERVOIQY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438745', cmiles='[H:24][c:1]1[c:2]([c:4]([c:9]2[c:8]([c:3]1[H:26])[C:15]([C:17]([N:20]([C:16]2([H:33])[H:34])[C:14](=[O:22])[N:21]([H:40])[c:11]3[c:6]([c:5]([c:10]4[c:12]([c:7]3[H:30])[o:23][c:13]([n:19]4)[C:18]([H:37])([H:38])[H:39])[H:28])[H:29])([H:35])[H:36])([H:31])[H:32])[H:27])[H:25]', inchi_key='PGHFQDWERVOIQY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438746', cmiles='[H:24][c:1]1[c:2]([c:4]([c:9]2[c:8]([c:3]1[H:26])[C:15]([C:17]([N:20]([C:16]2([H:33])[H:34])[C:14](=[O:22])[N:21]([H:40])[c:11]3[c:6]([c:5]([c:10]4[c:12]([c:7]3[H:30])[o:23][c:13]([n:19]4)[C:18]([H:37])([H:38])[H:39])[H:28])[H:29])([H:35])[H:36])([H:31])[H:32])[H:27])[H:25]', inchi_key='PGHFQDWERVOIQY-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438747', cmiles='[H:25][c:1]1[c:3]([c:2]([n:16]([n:15]1)[C:13]([H:40])([H:41])[H:42])[H:26])[N:17]2[C:4](=[O:20])[C:6]([N:18]([C@:11]3([C:9]2([H:33])[H:34])[C:7]([C:8]([N@:19]([C:10]3([H:35])[H:36])[S:24](=[O:22])(=[O:23])[C:14]([H:43])([H:44])[H:45])([H:31])[H:32])([H:29])[H:30])[C:5](=[O:21])[C:12]([H:37])([H:38])[H:39])([H:27])[H:28]', inchi_key='RCKRNIRPDQWORQ-CQSZACIVSA-N'), OptimizationResult(type='optimization', record_id='18438748', cmiles='[H:25][c:1]1[c:3]([c:2]([n:16]([n:15]1)[C:13]([H:40])([H:41])[H:42])[H:26])[N:17]2[C:4](=[O:20])[C:6]([N:18]([C@:11]3([C:9]2([H:33])[H:34])[C:7]([C:8]([N@:19]([C:10]3([H:35])[H:36])[S:24](=[O:22])(=[O:23])[C:14]([H:43])([H:44])[H:45])([H:31])[H:32])([H:29])[H:30])[C:5](=[O:21])[C:12]([H:37])([H:38])[H:39])([H:27])[H:28]', inchi_key='RCKRNIRPDQWORQ-CQSZACIVSA-N'), OptimizationResult(type='optimization', record_id='18438749', cmiles='[H:25][c:1]1[c:3]([c:2]([n:16]([n:15]1)[C:13]([H:40])([H:41])[H:42])[H:26])[N:17]2[C:4](=[O:20])[C:6]([N:18]([C@:11]3([C:9]2([H:33])[H:34])[C:7]([C:8]([N@:19]([C:10]3([H:35])[H:36])[S:24](=[O:22])(=[O:23])[C:14]([H:43])([H:44])[H:45])([H:31])[H:32])([H:29])[H:30])[C:5](=[O:21])[C:12]([H:37])([H:38])[H:39])([H:27])[H:28]', inchi_key='RCKRNIRPDQWORQ-CQSZACIVSA-N'), OptimizationResult(type='optimization', record_id='18438750', cmiles='[H:25][c:1]1[c:3]([c:2]([n:16]([n:15]1)[C:13]([H:40])([H:41])[H:42])[H:26])[N:17]2[C:4](=[O:20])[C:6]([N:18]([C@:11]3([C:9]2([H:33])[H:34])[C:7]([C:8]([N@:19]([C:10]3([H:35])[H:36])[S:24](=[O:22])(=[O:23])[C:14]([H:43])([H:44])[H:45])([H:31])[H:32])([H:29])[H:30])[C:5](=[O:21])[C:12]([H:37])([H:38])[H:39])([H:27])[H:28]', inchi_key='RCKRNIRPDQWORQ-CQSZACIVSA-N'), OptimizationResult(type='optimization', record_id='18438751', cmiles='[H:25][c:1]1[c:3]([c:2]([n:16]([n:15]1)[C:13]([H:40])([H:41])[H:42])[H:26])[N:17]2[C:4](=[O:20])[C:6]([N:18]([C@:11]3([C:9]2([H:33])[H:34])[C:7]([C:8]([N@:19]([C:10]3([H:35])[H:36])[S:24](=[O:22])(=[O:23])[C:14]([H:43])([H:44])[H:45])([H:31])[H:32])([H:29])[H:30])[C:5](=[O:21])[C:12]([H:37])([H:38])[H:39])([H:27])[H:28]', inchi_key='RCKRNIRPDQWORQ-CQSZACIVSA-N'), OptimizationResult(type='optimization', record_id='18438781', cmiles='[H:25][c:1]1[c:3]([c:2]([n:16]([n:15]1)[C:13]([H:40])([H:41])[H:42])[H:26])[N:17]2[C:4](=[O:20])[C:6]([N:18]([C@:11]3([C:9]2([H:33])[H:34])[C:7]([C:8]([N@:19]([C:10]3([H:35])[H:36])[S:24](=[O:22])(=[O:23])[C:14]([H:43])([H:44])[H:45])([H:31])[H:32])([H:29])[H:30])[C:5](=[O:21])[C:12]([H:37])([H:38])[H:39])([H:27])[H:28]', inchi_key='RCKRNIRPDQWORQ-CQSZACIVSA-N'), OptimizationResult(type='optimization', record_id='18438793', cmiles='[H:25][c:1]1[c:3]([c:2]([n:16]([n:15]1)[C:13]([H:40])([H:41])[H:42])[H:26])[N:17]2[C:4](=[O:20])[C:6]([N:18]([C@:11]3([C:9]2([H:33])[H:34])[C:7]([C:8]([N@:19]([C:10]3([H:35])[H:36])[S:24](=[O:22])(=[O:23])[C:14]([H:43])([H:44])[H:45])([H:31])[H:32])([H:29])[H:30])[C:5](=[O:21])[C:12]([H:37])([H:38])[H:39])([H:27])[H:28]', inchi_key='RCKRNIRPDQWORQ-CQSZACIVSA-N'), OptimizationResult(type='optimization', record_id='18438828', cmiles='[H:25][c:1]1[c:3]([c:2]([n:16]([n:15]1)[C:13]([H:40])([H:41])[H:42])[H:26])[N:17]2[C:4](=[O:20])[C:6]([N:18]([C@:11]3([C:9]2([H:33])[H:34])[C:7]([C:8]([N@:19]([C:10]3([H:35])[H:36])[S:24](=[O:22])(=[O:23])[C:14]([H:43])([H:44])[H:45])([H:31])[H:32])([H:29])[H:30])[C:5](=[O:21])[C:12]([H:37])([H:38])[H:39])([H:27])[H:28]', inchi_key='RCKRNIRPDQWORQ-CQSZACIVSA-N'), OptimizationResult(type='optimization', record_id='18438829', cmiles='[H:25][c:1]1[c:3]([c:2]([n:16]([n:15]1)[C:13]([H:40])([H:41])[H:42])[H:26])[N:17]2[C:4](=[O:20])[C:6]([N:18]([C@:11]3([C:9]2([H:33])[H:34])[C:7]([C:8]([N@:19]([C:10]3([H:35])[H:36])[S:24](=[O:22])(=[O:23])[C:14]([H:43])([H:44])[H:45])([H:31])[H:32])([H:29])[H:30])[C:5](=[O:21])[C:12]([H:37])([H:38])[H:39])([H:27])[H:28]', inchi_key='RCKRNIRPDQWORQ-CQSZACIVSA-N'), OptimizationResult(type='optimization', record_id='18438830', cmiles='[H:25][c:1]1[c:3]([c:2]([n:16]([n:15]1)[C:13]([H:40])([H:41])[H:42])[H:26])[N:17]2[C:4](=[O:20])[C:6]([N:18]([C@:11]3([C:9]2([H:33])[H:34])[C:7]([C:8]([N@:19]([C:10]3([H:35])[H:36])[S:24](=[O:22])(=[O:23])[C:14]([H:43])([H:44])[H:45])([H:31])[H:32])([H:29])[H:30])[C:5](=[O:21])[C:12]([H:37])([H:38])[H:39])([H:27])[H:28]', inchi_key='RCKRNIRPDQWORQ-CQSZACIVSA-N'), OptimizationResult(type='optimization', record_id='18438831', cmiles='[H:13][c:1]1[c:2]([c:3]([c:5]([n:7][c:4]1[Cl:11])[Cl:12])[O:9][H:14])[C:6](=[O:8])[O:10][H:15]', inchi_key='LOQNBXJKGZGLCJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438832', cmiles='[H:13][c:1]1[c:2]([c:3]([c:5]([n:7][c:4]1[Cl:11])[Cl:12])[O:9][H:14])[C:6](=[O:8])[O:10][H:15]', inchi_key='LOQNBXJKGZGLCJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438851', cmiles='[H:13][c:1]1[c:2]([c:3]([c:5]([n:7][c:4]1[Cl:11])[Cl:12])[O:9][H:14])[C:6](=[O:8])[O:10][H:15]', inchi_key='LOQNBXJKGZGLCJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438861', cmiles='[H:14][c:1]1[c:4]([c:3]([c:6]([c:2]([c:5]1[Cl:12])[H:15])[Cl:13])[C@@:9]2([C:7]([C:8]([N:10]2[H:21])([H:18])[H:19])([H:16])[H:17])[H:20])[O:11][H:22]', inchi_key='PVWHZSDZJCAKIP-ZETCQYMHSA-N'), OptimizationResult(type='optimization', record_id='18438862', cmiles='[H:14][c:1]1[c:4]([c:3]([c:6]([c:2]([c:5]1[Cl:12])[H:15])[Cl:13])[C@@:9]2([C:7]([C:8]([N:10]2[H:21])([H:18])[H:19])([H:16])[H:17])[H:20])[O:11][H:22]', inchi_key='PVWHZSDZJCAKIP-ZETCQYMHSA-N'), OptimizationResult(type='optimization', record_id='18438863', cmiles='[H:19][c:1]1[c:2]([c:5]([c:9]([c:8]([c:4]1[H:22])[c:10]2[c:6]([c:3]([c:7]([c:11]([n:13]2)[Cl:18])[H:25])[H:21])[H:24])[O:14][C:12]([F:15])([F:16])[F:17])[H:23])[H:20]', inchi_key='WIIRREMNDRTYCJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438864', cmiles='[H:19][c:1]1[c:2]([c:5]([c:9]([c:8]([c:4]1[H:22])[c:10]2[c:6]([c:3]([c:7]([c:11]([n:13]2)[Cl:18])[H:25])[H:21])[H:24])[O:14][C:12]([F:15])([F:16])[F:17])[H:23])[H:20]', inchi_key='WIIRREMNDRTYCJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438865', cmiles='[H:19][c:1]1[c:2]([c:5]([c:9]([c:8]([c:4]1[H:22])[c:10]2[c:6]([c:3]([c:7]([c:11]([n:13]2)[Cl:18])[H:25])[H:21])[H:24])[O:14][C:12]([F:15])([F:16])[F:17])[H:23])[H:20]', inchi_key='WIIRREMNDRTYCJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438866', cmiles='[H:19][c:1]1[c:2]([c:5]([c:9]([c:8]([c:4]1[H:22])[c:10]2[c:6]([c:3]([c:7]([c:11]([n:13]2)[Cl:18])[H:25])[H:21])[H:24])[O:14][C:12]([F:15])([F:16])[F:17])[H:23])[H:20]', inchi_key='WIIRREMNDRTYCJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438867', cmiles='[H:19][c:1]1[c:2]([c:5]([c:9]([c:8]([c:4]1[H:22])[c:10]2[c:6]([c:3]([c:7]([c:11]([n:13]2)[Cl:18])[H:25])[H:21])[H:24])[O:14][C:12]([F:15])([F:16])[F:17])[H:23])[H:20]', inchi_key='WIIRREMNDRTYCJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438868', cmiles='[H:19][c:1]1[c:2]([c:5]([c:9]([c:8]([c:4]1[H:22])[c:10]2[c:6]([c:3]([c:7]([c:11]([n:13]2)[Cl:18])[H:25])[H:21])[H:24])[O:14][C:12]([F:15])([F:16])[F:17])[H:23])[H:20]', inchi_key='WIIRREMNDRTYCJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438869', cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[Cl:17])/[C:9](=[N:13]/[N:12]=[C:8]\\\\2/[N:11]=[C:7]([C:10]([S:15]2)([H:22])[H:23])[O:14][H:24])/[H:21])[Cl:16])[H:19]', inchi_key='RIJKGOXAALFOGI-YIXHJXPBSA-N'), OptimizationResult(type='optimization', record_id='18438870', cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[Cl:17])/[C:9](=[N:13]/[N:12]=[C:8]\\\\2/[N:11]=[C:7]([C:10]([S:15]2)([H:22])[H:23])[O:14][H:24])/[H:21])[Cl:16])[H:19]', inchi_key='RIJKGOXAALFOGI-YIXHJXPBSA-N'), OptimizationResult(type='optimization', record_id='18438871', cmiles='[H:26][c:1]1[c:2]([c:5]([c:10]([c:6]([c:3]1[H:28])[H:31])[n:22]2[n:20][c:13]([c:14]([n:21]2)[C:19]([H:40])([H:41])[H:42])[C:15](=[O:24])[N:23]3[c:11]4[c:8]([c:12]([c:7]([c:4]([c:9]4[C:16]([C:17]([C:18]3([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])[H:29])[H:32])[F:25])[H:33])[H:30])[H:27]', inchi_key='VMUVYQMRBQLZMW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438872', cmiles='[H:26][c:1]1[c:2]([c:5]([c:10]([c:6]([c:3]1[H:28])[H:31])[n:22]2[n:20][c:13]([c:14]([n:21]2)[C:19]([H:40])([H:41])[H:42])[C:15](=[O:24])[N:23]3[c:11]4[c:8]([c:12]([c:7]([c:4]([c:9]4[C:16]([C:17]([C:18]3([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])[H:29])[H:32])[F:25])[H:33])[H:30])[H:27]', inchi_key='VMUVYQMRBQLZMW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438873', cmiles='[H:26][c:1]1[c:2]([c:5]([c:10]([c:6]([c:3]1[H:28])[H:31])[n:22]2[n:20][c:13]([c:14]([n:21]2)[C:19]([H:40])([H:41])[H:42])[C:15](=[O:24])[N:23]3[c:11]4[c:8]([c:12]([c:7]([c:4]([c:9]4[C:16]([C:17]([C:18]3([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])[H:29])[H:32])[F:25])[H:33])[H:30])[H:27]', inchi_key='VMUVYQMRBQLZMW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438874', cmiles='[H:26][c:1]1[c:2]([c:5]([c:10]([c:6]([c:3]1[H:28])[H:31])[n:22]2[n:20][c:13]([c:14]([n:21]2)[C:19]([H:40])([H:41])[H:42])[C:15](=[O:24])[N:23]3[c:11]4[c:8]([c:12]([c:7]([c:4]([c:9]4[C:16]([C:17]([C:18]3([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])[H:29])[H:32])[F:25])[H:33])[H:30])[H:27]', inchi_key='VMUVYQMRBQLZMW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438875', cmiles='[H:26][c:1]1[c:2]([c:5]([c:10]([c:6]([c:3]1[H:28])[H:31])[n:22]2[n:20][c:13]([c:14]([n:21]2)[C:19]([H:40])([H:41])[H:42])[C:15](=[O:24])[N:23]3[c:11]4[c:8]([c:12]([c:7]([c:4]([c:9]4[C:16]([C:17]([C:18]3([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])[H:29])[H:32])[F:25])[H:33])[H:30])[H:27]', inchi_key='VMUVYQMRBQLZMW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438876', cmiles='[H:26][c:1]1[c:2]([c:5]([c:10]([c:6]([c:3]1[H:28])[H:31])[n:22]2[n:20][c:13]([c:14]([n:21]2)[C:19]([H:40])([H:41])[H:42])[C:15](=[O:24])[N:23]3[c:11]4[c:8]([c:12]([c:7]([c:4]([c:9]4[C:16]([C:17]([C:18]3([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])[H:29])[H:32])[F:25])[H:33])[H:30])[H:27]', inchi_key='VMUVYQMRBQLZMW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438877', cmiles='[H:26][c:1]1[c:2]([c:5]([c:10]([c:6]([c:3]1[H:28])[H:31])[n:22]2[n:20][c:13]([c:14]([n:21]2)[C:19]([H:40])([H:41])[H:42])[C:15](=[O:24])[N:23]3[c:11]4[c:8]([c:12]([c:7]([c:4]([c:9]4[C:16]([C:17]([C:18]3([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])[H:29])[H:32])[F:25])[H:33])[H:30])[H:27]', inchi_key='VMUVYQMRBQLZMW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438878', cmiles='[H:26][c:1]1[c:2]([c:5]([c:10]([c:6]([c:3]1[H:28])[H:31])[n:22]2[n:20][c:13]([c:14]([n:21]2)[C:19]([H:40])([H:41])[H:42])[C:15](=[O:24])[N:23]3[c:11]4[c:8]([c:12]([c:7]([c:4]([c:9]4[C:16]([C:17]([C:18]3([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])[H:29])[H:32])[F:25])[H:33])[H:30])[H:27]', inchi_key='VMUVYQMRBQLZMW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438879', cmiles='[H:26][c:1]1[c:2]([c:5]([c:10]([c:6]([c:3]1[H:28])[H:31])[n:22]2[n:20][c:13]([c:14]([n:21]2)[C:19]([H:40])([H:41])[H:42])[C:15](=[O:24])[N:23]3[c:11]4[c:8]([c:12]([c:7]([c:4]([c:9]4[C:16]([C:17]([C:18]3([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])[H:29])[H:32])[F:25])[H:33])[H:30])[H:27]', inchi_key='VMUVYQMRBQLZMW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438880', cmiles='[H:26][c:1]1[c:2]([c:5]([c:10]([c:6]([c:3]1[H:28])[H:31])[n:22]2[n:20][c:13]([c:14]([n:21]2)[C:19]([H:40])([H:41])[H:42])[C:15](=[O:24])[N:23]3[c:11]4[c:8]([c:12]([c:7]([c:4]([c:9]4[C:16]([C:17]([C:18]3([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])[H:29])[H:32])[F:25])[H:33])[H:30])[H:27]', inchi_key='VMUVYQMRBQLZMW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438925', cmiles='[H:26][c:1]1[c:2]([c:5]([c:10]([c:6]([c:3]1[H:28])[H:31])[n:22]2[n:20][c:13]([c:14]([n:21]2)[C:19]([H:40])([H:41])[H:42])[C:15](=[O:24])[N:23]3[c:11]4[c:8]([c:12]([c:7]([c:4]([c:9]4[C:16]([C:17]([C:18]3([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])[H:29])[H:32])[F:25])[H:33])[H:30])[H:27]', inchi_key='VMUVYQMRBQLZMW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438926', cmiles='[H:26][c:1]1[c:2]([c:5]([c:10]([c:6]([c:3]1[H:28])[H:31])[n:22]2[n:20][c:13]([c:14]([n:21]2)[C:19]([H:40])([H:41])[H:42])[C:15](=[O:24])[N:23]3[c:11]4[c:8]([c:12]([c:7]([c:4]([c:9]4[C:16]([C:17]([C:18]3([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])[H:29])[H:32])[F:25])[H:33])[H:30])[H:27]', inchi_key='VMUVYQMRBQLZMW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438927', cmiles='[H:26][c:1]1[c:2]([c:5]([c:10]([c:6]([c:3]1[H:28])[H:31])[n:22]2[n:20][c:13]([c:14]([n:21]2)[C:19]([H:40])([H:41])[H:42])[C:15](=[O:24])[N:23]3[c:11]4[c:8]([c:12]([c:7]([c:4]([c:9]4[C:16]([C:17]([C:18]3([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])[H:29])[H:32])[F:25])[H:33])[H:30])[H:27]', inchi_key='VMUVYQMRBQLZMW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438928', cmiles='[H:23][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:25])[C:13](=[N:17][S:22]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](\\\\[H:30])/[c:9]3[c:7]([c:10]([c:4]([c:5]([c:11]3[C:16]([H:34])([H:35])[H:36])[H:27])[H:26])[C:15]([H:31])([H:32])[H:33])[H:29])[H:28])[H:24]', inchi_key='YVUPMOQRWDQFBH-LICLKQGHSA-N'), OptimizationResult(type='optimization', record_id='18438929', cmiles='[H:23][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:25])[C:13](=[N:17][S:22]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](\\\\[H:30])/[c:9]3[c:7]([c:10]([c:4]([c:5]([c:11]3[C:16]([H:34])([H:35])[H:36])[H:27])[H:26])[C:15]([H:31])([H:32])[H:33])[H:29])[H:28])[H:24]', inchi_key='YVUPMOQRWDQFBH-LICLKQGHSA-N'), OptimizationResult(type='optimization', record_id='18438930', cmiles='[H:23][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:25])[C:13](=[N:17][S:22]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](\\\\[H:30])/[c:9]3[c:7]([c:10]([c:4]([c:5]([c:11]3[C:16]([H:34])([H:35])[H:36])[H:27])[H:26])[C:15]([H:31])([H:32])[H:33])[H:29])[H:28])[H:24]', inchi_key='YVUPMOQRWDQFBH-LICLKQGHSA-N'), OptimizationResult(type='optimization', record_id='18438931', cmiles='[H:23][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:25])[C:13](=[N:17][S:22]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](\\\\[H:30])/[c:9]3[c:7]([c:10]([c:4]([c:5]([c:11]3[C:16]([H:34])([H:35])[H:36])[H:27])[H:26])[C:15]([H:31])([H:32])[H:33])[H:29])[H:28])[H:24]', inchi_key='YVUPMOQRWDQFBH-LICLKQGHSA-N'), OptimizationResult(type='optimization', record_id='18438932', cmiles='[H:23][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:25])[C:13](=[N:17][S:22]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](\\\\[H:30])/[c:9]3[c:7]([c:10]([c:4]([c:5]([c:11]3[C:16]([H:34])([H:35])[H:36])[H:27])[H:26])[C:15]([H:31])([H:32])[H:33])[H:29])[H:28])[H:24]', inchi_key='YVUPMOQRWDQFBH-LICLKQGHSA-N'), OptimizationResult(type='optimization', record_id='18438949', cmiles='[H:23][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:25])[C:13](=[N:17][S:22]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](\\\\[H:30])/[c:9]3[c:7]([c:10]([c:4]([c:5]([c:11]3[C:16]([H:34])([H:35])[H:36])[H:27])[H:26])[C:15]([H:31])([H:32])[H:33])[H:29])[H:28])[H:24]', inchi_key='YVUPMOQRWDQFBH-LICLKQGHSA-N'), OptimizationResult(type='optimization', record_id='18438950', cmiles='[H:23][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:25])[C:13](=[N:17][S:22]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](\\\\[H:30])/[c:9]3[c:7]([c:10]([c:4]([c:5]([c:11]3[C:16]([H:34])([H:35])[H:36])[H:27])[H:26])[C:15]([H:31])([H:32])[H:33])[H:29])[H:28])[H:24]', inchi_key='YVUPMOQRWDQFBH-LICLKQGHSA-N'), OptimizationResult(type='optimization', record_id='18438951', cmiles='[H:23][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:25])[C:13](=[N:17][S:22]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](\\\\[H:30])/[c:9]3[c:7]([c:10]([c:4]([c:5]([c:11]3[C:16]([H:34])([H:35])[H:36])[H:27])[H:26])[C:15]([H:31])([H:32])[H:33])[H:29])[H:28])[H:24]', inchi_key='YVUPMOQRWDQFBH-LICLKQGHSA-N'), OptimizationResult(type='optimization', record_id='18438952', cmiles='[H:23][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:25])[C:13](=[N:17][S:22]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](\\\\[H:30])/[c:9]3[c:7]([c:10]([c:4]([c:5]([c:11]3[C:16]([H:34])([H:35])[H:36])[H:27])[H:26])[C:15]([H:31])([H:32])[H:33])[H:29])[H:28])[H:24]', inchi_key='YVUPMOQRWDQFBH-LICLKQGHSA-N'), OptimizationResult(type='optimization', record_id='18438953', cmiles='[H:23][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:25])[C:13](=[N:17][S:22]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](\\\\[H:30])/[c:9]3[c:7]([c:10]([c:4]([c:5]([c:11]3[C:16]([H:34])([H:35])[H:36])[H:27])[H:26])[C:15]([H:31])([H:32])[H:33])[H:29])[H:28])[H:24]', inchi_key='YVUPMOQRWDQFBH-LICLKQGHSA-N'), OptimizationResult(type='optimization', record_id='18438954', cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[S:15][c:8]2[n:9][c:7]([n:10][n:11]2[H:21])[N+:12](=[O:14])[O-:13])[H:19])[H:17]', inchi_key='DXXTXUZTWRYFDW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438955', cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[S:15][c:8]2[n:9][c:7]([n:10][n:11]2[H:21])[N+:12](=[O:14])[O-:13])[H:19])[H:17]', inchi_key='DXXTXUZTWRYFDW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438956', cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[S:15][c:8]2[n:9][c:7]([n:10][n:11]2[H:21])[N+:12](=[O:14])[O-:13])[H:19])[H:17]', inchi_key='DXXTXUZTWRYFDW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18438957', cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:19])[n:12][c:7]([s:16]2)[N:15]([H:28])/[N:13]=[C:10](\\\\[C:8](=[C:9](\\\\[H:22])/[C:11]([H:23])([H:24])[H:25])\\\\[H:21])/[N:14]([H:26])[H:27])[H:20])[H:18]', inchi_key='OTEXYJYNIJROST-DJWKRKHSSA-N'), OptimizationResult(type='optimization', record_id='18438958', cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:19])[n:12][c:7]([s:16]2)[N:15]([H:28])/[N:13]=[C:10](\\\\[C:8](=[C:9](\\\\[H:22])/[C:11]([H:23])([H:24])[H:25])\\\\[H:21])/[N:14]([H:26])[H:27])[H:20])[H:18]', inchi_key='OTEXYJYNIJROST-DJWKRKHSSA-N'), OptimizationResult(type='optimization', record_id='18438967', cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:19])[n:12][c:7]([s:16]2)[N:15]([H:28])/[N:13]=[C:10](\\\\[C:8](=[C:9](\\\\[H:22])/[C:11]([H:23])([H:24])[H:25])\\\\[H:21])/[N:14]([H:26])[H:27])[H:20])[H:18]', inchi_key='OTEXYJYNIJROST-DJWKRKHSSA-N'), OptimizationResult(type='optimization', record_id='18439005', cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:19])[n:12][c:7]([s:16]2)[N:15]([H:28])/[N:13]=[C:10](\\\\[C:8](=[C:9](\\\\[H:22])/[C:11]([H:23])([H:24])[H:25])\\\\[H:21])/[N:14]([H:26])[H:27])[H:20])[H:18]', inchi_key='OTEXYJYNIJROST-DJWKRKHSSA-N'), OptimizationResult(type='optimization', record_id='18439006', cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:19])[n:12][c:7]([s:16]2)[N:15]([H:28])/[N:13]=[C:10](\\\\[C:8](=[C:9](\\\\[H:22])/[C:11]([H:23])([H:24])[H:25])\\\\[H:21])/[N:14]([H:26])[H:27])[H:20])[H:18]', inchi_key='OTEXYJYNIJROST-DJWKRKHSSA-N'), OptimizationResult(type='optimization', record_id='18439007', cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:19])[n:12][c:7]([s:16]2)[N:15]([H:28])/[N:13]=[C:10](\\\\[C:8](=[C:9](\\\\[H:22])/[C:11]([H:23])([H:24])[H:25])\\\\[H:21])/[N:14]([H:26])[H:27])[H:20])[H:18]', inchi_key='OTEXYJYNIJROST-DJWKRKHSSA-N'), OptimizationResult(type='optimization', record_id='18439008', cmiles='[H:22][c:1]1[c:2]([c:9]([c:10]2[c:11]([c:5]1[H:26])[s:20][c:13]([n:16]2)[N:17]([H:35])[S:21](=[O:18])(=[O:19])[c:12]3[c:6]([c:3]([c:8]([c:4]([c:7]3[H:28])[H:25])[C:14]([H:29])([H:30])[H:31])[H:24])[H:27])[C:15]([H:32])([H:33])[H:34])[H:23]', inchi_key='LEDHIHBPHFWOJH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439009', cmiles='[H:22][c:1]1[c:2]([c:9]([c:10]2[c:11]([c:5]1[H:26])[s:20][c:13]([n:16]2)[N:17]([H:35])[S:21](=[O:18])(=[O:19])[c:12]3[c:6]([c:3]([c:8]([c:4]([c:7]3[H:28])[H:25])[C:14]([H:29])([H:30])[H:31])[H:24])[H:27])[C:15]([H:32])([H:33])[H:34])[H:23]', inchi_key='LEDHIHBPHFWOJH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439010', cmiles='[H:22][c:1]1[c:2]([c:9]([c:10]2[c:11]([c:5]1[H:26])[s:20][c:13]([n:16]2)[N:17]([H:35])[S:21](=[O:18])(=[O:19])[c:12]3[c:6]([c:3]([c:8]([c:4]([c:7]3[H:28])[H:25])[C:14]([H:29])([H:30])[H:31])[H:24])[H:27])[C:15]([H:32])([H:33])[H:34])[H:23]', inchi_key='LEDHIHBPHFWOJH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439011', cmiles='[H:22][c:1]1[c:2]([c:9]([c:10]2[c:11]([c:5]1[H:26])[s:20][c:13]([n:16]2)[N:17]([H:35])[S:21](=[O:18])(=[O:19])[c:12]3[c:6]([c:3]([c:8]([c:4]([c:7]3[H:28])[H:25])[C:14]([H:29])([H:30])[H:31])[H:24])[H:27])[C:15]([H:32])([H:33])[H:34])[H:23]', inchi_key='LEDHIHBPHFWOJH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439012', cmiles='[H:22][c:1]1[c:2]([c:9]([c:10]2[c:11]([c:5]1[H:26])[s:20][c:13]([n:16]2)[N:17]([H:35])[S:21](=[O:18])(=[O:19])[c:12]3[c:6]([c:3]([c:8]([c:4]([c:7]3[H:28])[H:25])[C:14]([H:29])([H:30])[H:31])[H:24])[H:27])[C:15]([H:32])([H:33])[H:34])[H:23]', inchi_key='LEDHIHBPHFWOJH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439013', cmiles='[H:22][c:1]1[c:2]([c:9]([c:10]2[c:11]([c:5]1[H:26])[s:20][c:13]([n:16]2)[N:17]([H:35])[S:21](=[O:18])(=[O:19])[c:12]3[c:6]([c:3]([c:8]([c:4]([c:7]3[H:28])[H:25])[C:14]([H:29])([H:30])[H:31])[H:24])[H:27])[C:15]([H:32])([H:33])[H:34])[H:23]', inchi_key='LEDHIHBPHFWOJH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439014', cmiles='[H:22][c:1]1[c:2]([c:9]([c:10]2[c:11]([c:5]1[H:26])[s:20][c:13]([n:16]2)[N:17]([H:35])[S:21](=[O:18])(=[O:19])[c:12]3[c:6]([c:3]([c:8]([c:4]([c:7]3[H:28])[H:25])[C:14]([H:29])([H:30])[H:31])[H:24])[H:27])[C:15]([H:32])([H:33])[H:34])[H:23]', inchi_key='LEDHIHBPHFWOJH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439015', cmiles='[H:22][c:1]1[c:2]([c:9]([c:10]2[c:11]([c:5]1[H:26])[s:20][c:13]([n:16]2)[N:17]([H:35])[S:21](=[O:18])(=[O:19])[c:12]3[c:6]([c:3]([c:8]([c:4]([c:7]3[H:28])[H:25])[C:14]([H:29])([H:30])[H:31])[H:24])[H:27])[C:15]([H:32])([H:33])[H:34])[H:23]', inchi_key='LEDHIHBPHFWOJH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439016', cmiles='[H:22][c:1]1[c:2]([c:9]([c:10]2[c:11]([c:5]1[H:26])[s:20][c:13]([n:16]2)[N:17]([H:35])[S:21](=[O:18])(=[O:19])[c:12]3[c:6]([c:3]([c:8]([c:4]([c:7]3[H:28])[H:25])[C:14]([H:29])([H:30])[H:31])[H:24])[H:27])[C:15]([H:32])([H:33])[H:34])[H:23]', inchi_key='LEDHIHBPHFWOJH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439017', cmiles='[H:22][c:1]1[c:2]([c:9]([c:10]2[c:11]([c:5]1[H:26])[s:20][c:13]([n:16]2)[N:17]([H:35])[S:21](=[O:18])(=[O:19])[c:12]3[c:6]([c:3]([c:8]([c:4]([c:7]3[H:28])[H:25])[C:14]([H:29])([H:30])[H:31])[H:24])[H:27])[C:15]([H:32])([H:33])[H:34])[H:23]', inchi_key='LEDHIHBPHFWOJH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439018', cmiles='[H:22][c:1]1[c:2]([c:9]([c:10]2[c:11]([c:5]1[H:26])[s:20][c:13]([n:16]2)[N:17]([H:35])[S:21](=[O:18])(=[O:19])[c:12]3[c:6]([c:3]([c:8]([c:4]([c:7]3[H:28])[H:25])[C:14]([H:29])([H:30])[H:31])[H:24])[H:27])[C:15]([H:32])([H:33])[H:34])[H:23]', inchi_key='LEDHIHBPHFWOJH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439019', cmiles='[H:22][c:1]1[c:2]([c:9]([c:10]2[c:11]([c:5]1[H:26])[s:20][c:13]([n:16]2)[N:17]([H:35])[S:21](=[O:18])(=[O:19])[c:12]3[c:6]([c:3]([c:8]([c:4]([c:7]3[H:28])[H:25])[C:14]([H:29])([H:30])[H:31])[H:24])[H:27])[C:15]([H:32])([H:33])[H:34])[H:23]', inchi_key='LEDHIHBPHFWOJH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439020', cmiles='[H:22][c:1]1[c:2]([c:9]([c:10]2[c:11]([c:5]1[H:26])[s:20][c:13]([n:16]2)[N:17]([H:35])[S:21](=[O:18])(=[O:19])[c:12]3[c:6]([c:3]([c:8]([c:4]([c:7]3[H:28])[H:25])[C:14]([H:29])([H:30])[H:31])[H:24])[H:27])[C:15]([H:32])([H:33])[H:34])[H:23]', inchi_key='LEDHIHBPHFWOJH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439021', cmiles='[H:15][c:1]1[c:2]([c:8]([c:3]([c:5]2[c:7]1[n:11]([c:4]([c:6]2/[C:9](=[N:10]\\\\[O:13][H:22])/[N:12]([H:20])[H:21])[H:18])[H:19])[H:17])[F:14])[H:16]', inchi_key='DLUQBLWEEIYFIC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439022', cmiles='[H:15][c:1]1[c:2]([c:8]([c:3]([c:5]2[c:7]1[n:11]([c:4]([c:6]2/[C:9](=[N:10]\\\\[O:13][H:22])/[N:12]([H:20])[H:21])[H:18])[H:19])[H:17])[F:14])[H:16]', inchi_key='DLUQBLWEEIYFIC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439023', cmiles='[H:14][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[O:12][C:8]([H:17])([H:18])[H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[H:16])[Br:13])[H:15]', inchi_key='MNBJKPWKKFURMB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439024', cmiles='[H:14][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[O:12][C:8]([H:17])([H:18])[H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[H:16])[Br:13])[H:15]', inchi_key='MNBJKPWKKFURMB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439025', cmiles='[H:14][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[O:12][C:8]([H:17])([H:18])[H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[H:16])[Br:13])[H:15]', inchi_key='MNBJKPWKKFURMB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439026', cmiles='[H:14][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[O:12][C:8]([H:17])([H:18])[H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[H:16])[Br:13])[H:15]', inchi_key='MNBJKPWKKFURMB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439027', cmiles='[H:12][c:1]1[c:2]([c:4]([n:7]([c:3]1[H:14])[H:16])[C@:5]([H:15])([C:6]([F:9])([F:10])[F:11])[N:8]([H:17])[H:18])[H:13]', inchi_key='CKAFTWICCFIDKC-RXMQYKEDSA-N'), OptimizationResult(type='optimization', record_id='18439028', cmiles='[H:12][c:1]1[c:2]([c:4]([n:7]([c:3]1[H:14])[H:16])[C@:5]([H:15])([C:6]([F:9])([F:10])[F:11])[N:8]([H:17])[H:18])[H:13]', inchi_key='CKAFTWICCFIDKC-RXMQYKEDSA-N'), OptimizationResult(type='optimization', record_id='18439029', cmiles='[H:22][c:2]1[c:5]([c:9]([c:13]([c:10]([c:6]1[H:26])[C:1]#[N:17])[S:21](=[O:19])(=[O:20])[N@@:18]2[c:12]3[c:8]([c:4]([c:3]([c:7]([c:11]3[C:14]([C:15]([C:16]2([H:34])[H:35])([H:32])[H:33])([H:30])[H:31])[H:27])[H:23])[H:24])[H:28])[H:29])[H:25]', inchi_key='QXTNGWCWXZIGLK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439030', cmiles='[H:22][c:2]1[c:5]([c:9]([c:13]([c:10]([c:6]1[H:26])[C:1]#[N:17])[S:21](=[O:19])(=[O:20])[N@@:18]2[c:12]3[c:8]([c:4]([c:3]([c:7]([c:11]3[C:14]([C:15]([C:16]2([H:34])[H:35])([H:32])[H:33])([H:30])[H:31])[H:27])[H:23])[H:24])[H:28])[H:29])[H:25]', inchi_key='QXTNGWCWXZIGLK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439031', cmiles='[H:22][c:2]1[c:5]([c:9]([c:13]([c:10]([c:6]1[H:26])[C:1]#[N:17])[S:21](=[O:19])(=[O:20])[N@@:18]2[c:12]3[c:8]([c:4]([c:3]([c:7]([c:11]3[C:14]([C:15]([C:16]2([H:34])[H:35])([H:32])[H:33])([H:30])[H:31])[H:27])[H:23])[H:24])[H:28])[H:29])[H:25]', inchi_key='QXTNGWCWXZIGLK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439032', cmiles='[H:22][c:2]1[c:5]([c:9]([c:13]([c:10]([c:6]1[H:26])[C:1]#[N:17])[S:21](=[O:19])(=[O:20])[N@@:18]2[c:12]3[c:8]([c:4]([c:3]([c:7]([c:11]3[C:14]([C:15]([C:16]2([H:34])[H:35])([H:32])[H:33])([H:30])[H:31])[H:27])[H:23])[H:24])[H:28])[H:29])[H:25]', inchi_key='QXTNGWCWXZIGLK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439033', cmiles='[H:26][C:6]1([C@:10]2([C:5]([C:3]([C:7]([N:14]([C:9]2([H:32])[H:33])[C:2](=[O:16])[C:12]([H:37])([H:38])[C:1]#[N:13])([H:28])[H:29])([H:20])[H:21])([H:24])[H:25])[N@:15]([C:8]([C:4]1([H:22])[H:23])([H:30])[H:31])[S:19](=[O:17])(=[O:18])[C:11]([H:34])([H:35])[H:36])[H:27]', inchi_key='SUTCJYRIIKEOOZ-LBPRGKRZSA-N'), OptimizationResult(type='optimization', record_id='18439034', cmiles='[H:26][C:6]1([C@:10]2([C:5]([C:3]([C:7]([N:14]([C:9]2([H:32])[H:33])[C:2](=[O:16])[C:12]([H:37])([H:38])[C:1]#[N:13])([H:28])[H:29])([H:20])[H:21])([H:24])[H:25])[N@:15]([C:8]([C:4]1([H:22])[H:23])([H:30])[H:31])[S:19](=[O:17])(=[O:18])[C:11]([H:34])([H:35])[H:36])[H:27]', inchi_key='SUTCJYRIIKEOOZ-LBPRGKRZSA-N'), OptimizationResult(type='optimization', record_id='18439035', cmiles='[H:26][C:6]1([C@:10]2([C:5]([C:3]([C:7]([N:14]([C:9]2([H:32])[H:33])[C:2](=[O:16])[C:12]([H:37])([H:38])[C:1]#[N:13])([H:28])[H:29])([H:20])[H:21])([H:24])[H:25])[N@:15]([C:8]([C:4]1([H:22])[H:23])([H:30])[H:31])[S:19](=[O:17])(=[O:18])[C:11]([H:34])([H:35])[H:36])[H:27]', inchi_key='SUTCJYRIIKEOOZ-LBPRGKRZSA-N'), OptimizationResult(type='optimization', record_id='18439036', cmiles='[H:26][C:6]1([C@:10]2([C:5]([C:3]([C:7]([N:14]([C:9]2([H:32])[H:33])[C:2](=[O:16])[C:12]([H:37])([H:38])[C:1]#[N:13])([H:28])[H:29])([H:20])[H:21])([H:24])[H:25])[N@:15]([C:8]([C:4]1([H:22])[H:23])([H:30])[H:31])[S:19](=[O:17])(=[O:18])[C:11]([H:34])([H:35])[H:36])[H:27]', inchi_key='SUTCJYRIIKEOOZ-LBPRGKRZSA-N'), OptimizationResult(type='optimization', record_id='18439037', cmiles='[H:26][C:6]1([C@:10]2([C:5]([C:3]([C:7]([N:14]([C:9]2([H:32])[H:33])[C:2](=[O:16])[C:12]([H:37])([H:38])[C:1]#[N:13])([H:28])[H:29])([H:20])[H:21])([H:24])[H:25])[N@:15]([C:8]([C:4]1([H:22])[H:23])([H:30])[H:31])[S:19](=[O:17])(=[O:18])[C:11]([H:34])([H:35])[H:36])[H:27]', inchi_key='SUTCJYRIIKEOOZ-LBPRGKRZSA-N'), OptimizationResult(type='optimization', record_id='18439038', cmiles='[H:26][C:6]1([C@:10]2([C:5]([C:3]([C:7]([N:14]([C:9]2([H:32])[H:33])[C:2](=[O:16])[C:12]([H:37])([H:38])[C:1]#[N:13])([H:28])[H:29])([H:20])[H:21])([H:24])[H:25])[N@:15]([C:8]([C:4]1([H:22])[H:23])([H:30])[H:31])[S:19](=[O:17])(=[O:18])[C:11]([H:34])([H:35])[H:36])[H:27]', inchi_key='SUTCJYRIIKEOOZ-LBPRGKRZSA-N'), OptimizationResult(type='optimization', record_id='18439039', cmiles='[H:26][C:6]1([C@:10]2([C:5]([C:3]([C:7]([N:14]([C:9]2([H:32])[H:33])[C:2](=[O:16])[C:12]([H:37])([H:38])[C:1]#[N:13])([H:28])[H:29])([H:20])[H:21])([H:24])[H:25])[N@:15]([C:8]([C:4]1([H:22])[H:23])([H:30])[H:31])[S:19](=[O:17])(=[O:18])[C:11]([H:34])([H:35])[H:36])[H:27]', inchi_key='SUTCJYRIIKEOOZ-LBPRGKRZSA-N'), OptimizationResult(type='optimization', record_id='18439040', cmiles='[H:26][C:6]1([C@:10]2([C:5]([C:3]([C:7]([N:14]([C:9]2([H:32])[H:33])[C:2](=[O:16])[C:12]([H:37])([H:38])[C:1]#[N:13])([H:28])[H:29])([H:20])[H:21])([H:24])[H:25])[N@:15]([C:8]([C:4]1([H:22])[H:23])([H:30])[H:31])[S:19](=[O:17])(=[O:18])[C:11]([H:34])([H:35])[H:36])[H:27]', inchi_key='SUTCJYRIIKEOOZ-LBPRGKRZSA-N'), OptimizationResult(type='optimization', record_id='18439041', cmiles='[H:26][C:6]1([C@:10]2([C:5]([C:3]([C:7]([N:14]([C:9]2([H:32])[H:33])[C:2](=[O:16])[C:12]([H:37])([H:38])[C:1]#[N:13])([H:28])[H:29])([H:20])[H:21])([H:24])[H:25])[N@:15]([C:8]([C:4]1([H:22])[H:23])([H:30])[H:31])[S:19](=[O:17])(=[O:18])[C:11]([H:34])([H:35])[H:36])[H:27]', inchi_key='SUTCJYRIIKEOOZ-LBPRGKRZSA-N'), OptimizationResult(type='optimization', record_id='18439042', cmiles='[H:26][C:6]1([C@:10]2([C:5]([C:3]([C:7]([N:14]([C:9]2([H:32])[H:33])[C:2](=[O:16])[C:12]([H:37])([H:38])[C:1]#[N:13])([H:28])[H:29])([H:20])[H:21])([H:24])[H:25])[N@:15]([C:8]([C:4]1([H:22])[H:23])([H:30])[H:31])[S:19](=[O:17])(=[O:18])[C:11]([H:34])([H:35])[H:36])[H:27]', inchi_key='SUTCJYRIIKEOOZ-LBPRGKRZSA-N'), OptimizationResult(type='optimization', record_id='18439055', cmiles='[H:26][C:6]1([C@:10]2([C:5]([C:3]([C:7]([N:14]([C:9]2([H:32])[H:33])[C:2](=[O:16])[C:12]([H:37])([H:38])[C:1]#[N:13])([H:28])[H:29])([H:20])[H:21])([H:24])[H:25])[N@:15]([C:8]([C:4]1([H:22])[H:23])([H:30])[H:31])[S:19](=[O:17])(=[O:18])[C:11]([H:34])([H:35])[H:36])[H:27]', inchi_key='SUTCJYRIIKEOOZ-LBPRGKRZSA-N'), OptimizationResult(type='optimization', record_id='18439056', cmiles='[H:19][c:1]1[c:2]([c:4]([c:10]([c:5]([c:3]1[H:21])[H:23])/[C:13](=[C:14](\\\\[H:29])/[S:17](=[O:15])(=[O:16])[c:11]2[c:6]([c:8]([c:12]([c:9]([c:7]2[H:25])[H:27])[Cl:18])[H:26])[H:24])/[H:28])[H:22])[H:20]', inchi_key='XFKKDQDMHNCJRT-ZHACJKMWSA-N'), OptimizationResult(type='optimization', record_id='18439057', cmiles='[H:19][c:1]1[c:2]([c:4]([c:10]([c:5]([c:3]1[H:21])[H:23])/[C:13](=[C:14](\\\\[H:29])/[S:17](=[O:15])(=[O:16])[c:11]2[c:6]([c:8]([c:12]([c:9]([c:7]2[H:25])[H:27])[Cl:18])[H:26])[H:24])/[H:28])[H:22])[H:20]', inchi_key='XFKKDQDMHNCJRT-ZHACJKMWSA-N'), OptimizationResult(type='optimization', record_id='18439058', cmiles='[H:18][c:1]1[c:3]([c:6]([c:4]([c:2]([c:5]1[C:10]([H:24])([H:25])[H:26])[H:19])[H:21])[S:17](=[O:14])(=[O:15])/[N:11]=[C:8]\\\\2/[N:12]([C:7](=[O:13])[C:9]([S:16]2)([H:22])[H:23])[H:27])[H:20]', inchi_key='XFYKTBKTAXHSAH-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439059', cmiles='[H:18][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:16])[Cl:17])[S:15](=[O:11])(=[O:12])[N:10]([H:22])[c:6]2[n:9][n:8][c:5]([s:14]2)[C:7]([H:19])([H:20])[H:21]', inchi_key='LPJBQPVOLOQSMC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439060', cmiles='[H:18][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:16])[Cl:17])[S:15](=[O:11])(=[O:12])[N:10]([H:22])[c:6]2[n:9][n:8][c:5]([s:14]2)[C:7]([H:19])([H:20])[H:21]', inchi_key='LPJBQPVOLOQSMC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439061', cmiles='[H:18][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:16])[Cl:17])[S:15](=[O:11])(=[O:12])[N:10]([H:22])[c:6]2[n:9][n:8][c:5]([s:14]2)[C:7]([H:19])([H:20])[H:21]', inchi_key='LPJBQPVOLOQSMC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439062', cmiles='[H:18][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:16])[Cl:17])[S:15](=[O:11])(=[O:12])[N:10]([H:22])[c:6]2[n:9][n:8][c:5]([s:14]2)[C:7]([H:19])([H:20])[H:21]', inchi_key='LPJBQPVOLOQSMC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439110', cmiles='[H:18][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:16])[Cl:17])[S:15](=[O:11])(=[O:12])[N:10]([H:22])[c:6]2[n:9][n:8][c:5]([s:14]2)[C:7]([H:19])([H:20])[H:21]', inchi_key='LPJBQPVOLOQSMC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439111', cmiles='[H:18][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:16])[Cl:17])[S:15](=[O:11])(=[O:12])[N:10]([H:22])[c:6]2[n:9][n:8][c:5]([s:14]2)[C:7]([H:19])([H:20])[H:21]', inchi_key='LPJBQPVOLOQSMC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439112', cmiles='[H:18][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:16])[Cl:17])[S:15](=[O:11])(=[O:12])[N:10]([H:22])[c:6]2[n:9][n:8][c:5]([s:14]2)[C:7]([H:19])([H:20])[H:21]', inchi_key='LPJBQPVOLOQSMC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439113', cmiles='[H:18][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:16])[Cl:17])[S:15](=[O:11])(=[O:12])[N:10]([H:22])[c:6]2[n:9][n:8][c:5]([s:14]2)[C:7]([H:19])([H:20])[H:21]', inchi_key='LPJBQPVOLOQSMC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439114', cmiles='[H:18][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:16])[Cl:17])[S:15](=[O:11])(=[O:12])[N:10]([H:22])[c:6]2[n:9][n:8][c:5]([s:14]2)[C:7]([H:19])([H:20])[H:21]', inchi_key='LPJBQPVOLOQSMC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439115', cmiles='[H:18][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:16])[Cl:17])[S:15](=[O:11])(=[O:12])[N:10]([H:22])[c:6]2[n:9][n:8][c:5]([s:14]2)[C:7]([H:19])([H:20])[H:21]', inchi_key='LPJBQPVOLOQSMC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439116', cmiles='[H:18][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:16])[Cl:17])[S:15](=[O:11])(=[O:12])[N:10]([H:22])[c:6]2[n:9][n:8][c:5]([s:14]2)[C:7]([H:19])([H:20])[H:21]', inchi_key='LPJBQPVOLOQSMC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439117', cmiles='[H:18][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:16])[Cl:17])[S:15](=[O:11])(=[O:12])[N:10]([H:22])[c:6]2[n:9][n:8][c:5]([s:14]2)[C:7]([H:19])([H:20])[H:21]', inchi_key='LPJBQPVOLOQSMC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439118', cmiles='[H:18][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:16])[Cl:17])[S:15](=[O:11])(=[O:12])[N:10]([H:22])[c:6]2[n:9][n:8][c:5]([s:14]2)[C:7]([H:19])([H:20])[H:21]', inchi_key='LPJBQPVOLOQSMC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439119', cmiles='[H:18][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:16])[Cl:17])[S:15](=[O:11])(=[O:12])[N:10]([H:22])[c:6]2[n:9][n:8][c:5]([s:14]2)[C:7]([H:19])([H:20])[H:21]', inchi_key='LPJBQPVOLOQSMC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439120', cmiles='[H:18][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:16])[Cl:17])[S:15](=[O:11])(=[O:12])[N:10]([H:22])[c:6]2[n:9][n:8][c:5]([s:14]2)[C:7]([H:19])([H:20])[H:21]', inchi_key='LPJBQPVOLOQSMC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439121', cmiles='[H:18][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:16])[Cl:17])[S:15](=[O:11])(=[O:12])[N:10]([H:22])[c:6]2[n:9][n:8][c:5]([s:14]2)[C:7]([H:19])([H:20])[H:21]', inchi_key='LPJBQPVOLOQSMC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439122', cmiles='[H:21][c:1]1[c:3]([c:9]([c:4]([c:2]([c:8]1[C:14]([H:31])([H:32])[H:33])[H:22])[H:24])[N:16]([H:34])/[N:15]=[C:11]\\\\2/[c:7]3[c:5]([c:6]([s:19][c:10]3[S:20](=[O:17])(=[O:18])[C:13]([C:12]2([H:27])[H:28])([H:29])[H:30])[H:26])[H:25])[H:23]', inchi_key='CLMKLMVYNIEQEY-DTQAZKPQSA-N'), OptimizationResult(type='optimization', record_id='18439123', cmiles='[H:21][c:1]1[c:3]([c:9]([c:4]([c:2]([c:8]1[C:14]([H:31])([H:32])[H:33])[H:22])[H:24])[N:16]([H:34])/[N:15]=[C:11]\\\\2/[c:7]3[c:5]([c:6]([s:19][c:10]3[S:20](=[O:17])(=[O:18])[C:13]([C:12]2([H:27])[H:28])([H:29])[H:30])[H:26])[H:25])[H:23]', inchi_key='CLMKLMVYNIEQEY-DTQAZKPQSA-N'), OptimizationResult(type='optimization', record_id='18439124', cmiles='[H:26][c:1]1[c:2]([c:6]([c:12]2[c:11]([c:5]1[H:30])[c:7]([c:9]([c:15]([c:13]2/[C:18](=[N:22]/[N:21]=[c:17]\\\\3/[n:23]([c:14]4[c:8]([c:3]([c:4]([c:10]([c:16]4[s:25]3)[H:35])[H:29])[H:28])[H:33])[C:19]([H:37])([H:38])[H:39])/[H:36])[O:24][C:20]([H:40])([H:41])[H:42])[H:34])[H:32])[H:31])[H:27]', inchi_key='UWRVOMQCJOLVES-JFNKQFOPSA-N'), OptimizationResult(type='optimization', record_id='18439125', cmiles='[H:26][c:1]1[c:2]([c:6]([c:12]2[c:11]([c:5]1[H:30])[c:7]([c:9]([c:15]([c:13]2/[C:18](=[N:22]/[N:21]=[c:17]\\\\3/[n:23]([c:14]4[c:8]([c:3]([c:4]([c:10]([c:16]4[s:25]3)[H:35])[H:29])[H:28])[H:33])[C:19]([H:37])([H:38])[H:39])/[H:36])[O:24][C:20]([H:40])([H:41])[H:42])[H:34])[H:32])[H:31])[H:27]', inchi_key='UWRVOMQCJOLVES-JFNKQFOPSA-N'), OptimizationResult(type='optimization', record_id='18439126', cmiles='[H:26][c:1]1[c:2]([c:6]([c:12]2[c:11]([c:5]1[H:30])[c:7]([c:9]([c:15]([c:13]2/[C:18](=[N:22]/[N:21]=[c:17]\\\\3/[n:23]([c:14]4[c:8]([c:3]([c:4]([c:10]([c:16]4[s:25]3)[H:35])[H:29])[H:28])[H:33])[C:19]([H:37])([H:38])[H:39])/[H:36])[O:24][C:20]([H:40])([H:41])[H:42])[H:34])[H:32])[H:31])[H:27]', inchi_key='UWRVOMQCJOLVES-JFNKQFOPSA-N'), OptimizationResult(type='optimization', record_id='18439127', cmiles='[H:26][c:1]1[c:2]([c:6]([c:12]2[c:11]([c:5]1[H:30])[c:7]([c:9]([c:15]([c:13]2/[C:18](=[N:22]/[N:21]=[c:17]\\\\3/[n:23]([c:14]4[c:8]([c:3]([c:4]([c:10]([c:16]4[s:25]3)[H:35])[H:29])[H:28])[H:33])[C:19]([H:37])([H:38])[H:39])/[H:36])[O:24][C:20]([H:40])([H:41])[H:42])[H:34])[H:32])[H:31])[H:27]', inchi_key='UWRVOMQCJOLVES-JFNKQFOPSA-N'), OptimizationResult(type='optimization', record_id='18439128', cmiles='[H:26][c:1]1[c:2]([c:6]([c:12]2[c:11]([c:5]1[H:30])[c:7]([c:9]([c:15]([c:13]2/[C:18](=[N:22]/[N:21]=[c:17]\\\\3/[n:23]([c:14]4[c:8]([c:3]([c:4]([c:10]([c:16]4[s:25]3)[H:35])[H:29])[H:28])[H:33])[C:19]([H:37])([H:38])[H:39])/[H:36])[O:24][C:20]([H:40])([H:41])[H:42])[H:34])[H:32])[H:31])[H:27]', inchi_key='UWRVOMQCJOLVES-JFNKQFOPSA-N'), OptimizationResult(type='optimization', record_id='18439129', cmiles='[H:26][c:1]1[c:2]([c:6]([c:12]2[c:11]([c:5]1[H:30])[c:7]([c:9]([c:15]([c:13]2/[C:18](=[N:22]/[N:21]=[c:17]\\\\3/[n:23]([c:14]4[c:8]([c:3]([c:4]([c:10]([c:16]4[s:25]3)[H:35])[H:29])[H:28])[H:33])[C:19]([H:37])([H:38])[H:39])/[H:36])[O:24][C:20]([H:40])([H:41])[H:42])[H:34])[H:32])[H:31])[H:27]', inchi_key='UWRVOMQCJOLVES-JFNKQFOPSA-N'), OptimizationResult(type='optimization', record_id='18439130', cmiles='[H:20][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:22])[F:19])/[C:10](=[N:14]\\\\[N:16]([H:28])[c:9]2[n:13][n:12][c:7]([c:8](=[O:17])[n:15]2[H:27])[C:11]([H:24])([H:25])[H:26])/[H:23])[F:18])[H:21]', inchi_key='PSWZOFDDOGVWLR-RZNTYIFUSA-N'), OptimizationResult(type='optimization', record_id='18439131', cmiles='[H:20][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:22])[F:19])/[C:10](=[N:14]\\\\[N:16]([H:28])[c:9]2[n:13][n:12][c:7]([c:8](=[O:17])[n:15]2[H:27])[C:11]([H:24])([H:25])[H:26])/[H:23])[F:18])[H:21]', inchi_key='PSWZOFDDOGVWLR-RZNTYIFUSA-N'), OptimizationResult(type='optimization', record_id='18439132', cmiles='[H:20][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:22])[F:19])/[C:10](=[N:14]\\\\[N:16]([H:28])[c:9]2[n:13][n:12][c:7]([c:8](=[O:17])[n:15]2[H:27])[C:11]([H:24])([H:25])[H:26])/[H:23])[F:18])[H:21]', inchi_key='PSWZOFDDOGVWLR-RZNTYIFUSA-N'), OptimizationResult(type='optimization', record_id='18439133', cmiles='[H:20][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:22])[F:19])/[C:10](=[N:14]\\\\[N:16]([H:28])[c:9]2[n:13][n:12][c:7]([c:8](=[O:17])[n:15]2[H:27])[C:11]([H:24])([H:25])[H:26])/[H:23])[F:18])[H:21]', inchi_key='PSWZOFDDOGVWLR-RZNTYIFUSA-N'), OptimizationResult(type='optimization', record_id='18439134', cmiles='[H:20][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:22])[F:19])/[C:10](=[N:14]\\\\[N:16]([H:28])[c:9]2[n:13][n:12][c:7]([c:8](=[O:17])[n:15]2[H:27])[C:11]([H:24])([H:25])[H:26])/[H:23])[F:18])[H:21]', inchi_key='PSWZOFDDOGVWLR-RZNTYIFUSA-N'), OptimizationResult(type='optimization', record_id='18439135', cmiles='[H:20][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:22])[F:19])/[C:10](=[N:14]\\\\[N:16]([H:28])[c:9]2[n:13][n:12][c:7]([c:8](=[O:17])[n:15]2[H:27])[C:11]([H:24])([H:25])[H:26])/[H:23])[F:18])[H:21]', inchi_key='PSWZOFDDOGVWLR-RZNTYIFUSA-N'), OptimizationResult(type='optimization', record_id='18439136', cmiles='[H:20][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:22])[F:19])/[C:10](=[N:14]\\\\[N:16]([H:28])[c:9]2[n:13][n:12][c:7]([c:8](=[O:17])[n:15]2[H:27])[C:11]([H:24])([H:25])[H:26])/[H:23])[F:18])[H:21]', inchi_key='PSWZOFDDOGVWLR-RZNTYIFUSA-N'), OptimizationResult(type='optimization', record_id='18439137', cmiles='[H:20][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:22])[F:19])/[C:10](=[N:14]\\\\[N:16]([H:28])[c:9]2[n:13][n:12][c:7]([c:8](=[O:17])[n:15]2[H:27])[C:11]([H:24])([H:25])[H:26])/[H:23])[F:18])[H:21]', inchi_key='PSWZOFDDOGVWLR-RZNTYIFUSA-N'), OptimizationResult(type='optimization', record_id='18439138', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439139', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439140', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439203', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439204', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439205', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439206', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439207', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439233', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439234', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439235', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439236', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439237', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439238', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439239', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439240', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439241', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439242', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439243', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439244', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439245', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439246', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439247', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439248', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439249', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439250', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439251', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439252', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439253', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439254', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439255', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439256', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439257', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439258', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439259', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439277', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439317', cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHSA-N'), OptimizationResult(type='optimization', record_id='18439318', cmiles='[H:23][c:1]1[c:3]([c:7]2[c:4]([c:2]([c:6]([c:10]3[c:8]2[c:9]([c:5]1[H:27])[C:13](=[O:21])[N:20]3[C:16]([H:35])([H:36])[c:11]4[n:18][n:19][c:12]([o:22]4)[C:17]([H:37])([C:14]([H:29])([H:30])[H:31])[C:15]([H:32])([H:33])[H:34])[H:28])[H:24])[H:26])[H:25]', inchi_key='VUBVGNILSVOMDP-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439319', cmiles='[H:23][c:1]1[c:3]([c:7]2[c:4]([c:2]([c:6]([c:10]3[c:8]2[c:9]([c:5]1[H:27])[C:13](=[O:21])[N:20]3[C:16]([H:35])([H:36])[c:11]4[n:18][n:19][c:12]([o:22]4)[C:17]([H:37])([C:14]([H:29])([H:30])[H:31])[C:15]([H:32])([H:33])[H:34])[H:28])[H:24])[H:26])[H:25]', inchi_key='VUBVGNILSVOMDP-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439320', cmiles='[H:23][c:1]1[c:3]([c:7]2[c:4]([c:2]([c:6]([c:10]3[c:8]2[c:9]([c:5]1[H:27])[C:13](=[O:21])[N:20]3[C:16]([H:35])([H:36])[c:11]4[n:18][n:19][c:12]([o:22]4)[C:17]([H:37])([C:14]([H:29])([H:30])[H:31])[C:15]([H:32])([H:33])[H:34])[H:28])[H:24])[H:26])[H:25]', inchi_key='VUBVGNILSVOMDP-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439321', cmiles='[H:23][c:1]1[c:3]([c:7]2[c:4]([c:2]([c:6]([c:10]3[c:8]2[c:9]([c:5]1[H:27])[C:13](=[O:21])[N:20]3[C:16]([H:35])([H:36])[c:11]4[n:18][n:19][c:12]([o:22]4)[C:17]([H:37])([C:14]([H:29])([H:30])[H:31])[C:15]([H:32])([H:33])[H:34])[H:28])[H:24])[H:26])[H:25]', inchi_key='VUBVGNILSVOMDP-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439322', cmiles='[H:23][c:1]1[c:3]([c:7]2[c:4]([c:2]([c:6]([c:10]3[c:8]2[c:9]([c:5]1[H:27])[C:13](=[O:21])[N:20]3[C:16]([H:35])([H:36])[c:11]4[n:18][n:19][c:12]([o:22]4)[C:17]([H:37])([C:14]([H:29])([H:30])[H:31])[C:15]([H:32])([H:33])[H:34])[H:28])[H:24])[H:26])[H:25]', inchi_key='VUBVGNILSVOMDP-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439323', cmiles='[H:23][c:1]1[c:3]([c:7]2[c:4]([c:2]([c:6]([c:10]3[c:8]2[c:9]([c:5]1[H:27])[C:13](=[O:21])[N:20]3[C:16]([H:35])([H:36])[c:11]4[n:18][n:19][c:12]([o:22]4)[C:17]([H:37])([C:14]([H:29])([H:30])[H:31])[C:15]([H:32])([H:33])[H:34])[H:28])[H:24])[H:26])[H:25]', inchi_key='VUBVGNILSVOMDP-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439324', cmiles='[H:23][c:1]1[c:3]([c:7]2[c:4]([c:2]([c:6]([c:10]3[c:8]2[c:9]([c:5]1[H:27])[C:13](=[O:21])[N:20]3[C:16]([H:35])([H:36])[c:11]4[n:18][n:19][c:12]([o:22]4)[C:17]([H:37])([C:14]([H:29])([H:30])[H:31])[C:15]([H:32])([H:33])[H:34])[H:28])[H:24])[H:26])[H:25]', inchi_key='VUBVGNILSVOMDP-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439353', cmiles='[H:23][c:1]1[c:3]([c:7]2[c:4]([c:2]([c:6]([c:10]3[c:8]2[c:9]([c:5]1[H:27])[C:13](=[O:21])[N:20]3[C:16]([H:35])([H:36])[c:11]4[n:18][n:19][c:12]([o:22]4)[C:17]([H:37])([C:14]([H:29])([H:30])[H:31])[C:15]([H:32])([H:33])[H:34])[H:28])[H:24])[H:26])[H:25]', inchi_key='VUBVGNILSVOMDP-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439375', cmiles='[H:23][c:1]1[c:3]([c:7]2[c:4]([c:2]([c:6]([c:10]3[c:8]2[c:9]([c:5]1[H:27])[C:13](=[O:21])[N:20]3[C:16]([H:35])([H:36])[c:11]4[n:18][n:19][c:12]([o:22]4)[C:17]([H:37])([C:14]([H:29])([H:30])[H:31])[C:15]([H:32])([H:33])[H:34])[H:28])[H:24])[H:26])[H:25]', inchi_key='VUBVGNILSVOMDP-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439376', cmiles='[H:23][c:1]1[c:3]([c:7]2[c:4]([c:2]([c:6]([c:10]3[c:8]2[c:9]([c:5]1[H:27])[C:13](=[O:21])[N:20]3[C:16]([H:35])([H:36])[c:11]4[n:18][n:19][c:12]([o:22]4)[C:17]([H:37])([C:14]([H:29])([H:30])[H:31])[C:15]([H:32])([H:33])[H:34])[H:28])[H:24])[H:26])[H:25]', inchi_key='VUBVGNILSVOMDP-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439377', cmiles='[H:23][c:1]1[c:3]([c:7]2[c:4]([c:2]([c:6]([c:10]3[c:8]2[c:9]([c:5]1[H:27])[C:13](=[O:21])[N:20]3[C:16]([H:35])([H:36])[c:11]4[n:18][n:19][c:12]([o:22]4)[C:17]([H:37])([C:14]([H:29])([H:30])[H:31])[C:15]([H:32])([H:33])[H:34])[H:28])[H:24])[H:26])[H:25]', inchi_key='VUBVGNILSVOMDP-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439378', cmiles='[H:23][c:1]1[c:3]([c:7]2[c:4]([c:2]([c:6]([c:10]3[c:8]2[c:9]([c:5]1[H:27])[C:13](=[O:21])[N:20]3[C:16]([H:35])([H:36])[c:11]4[n:18][n:19][c:12]([o:22]4)[C:17]([H:37])([C:14]([H:29])([H:30])[H:31])[C:15]([H:32])([H:33])[H:34])[H:28])[H:24])[H:26])[H:25]', inchi_key='VUBVGNILSVOMDP-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439379', cmiles='[H:23][c:1]1[c:3]([c:7]2[c:4]([c:2]([c:6]([c:10]3[c:8]2[c:9]([c:5]1[H:27])[C:13](=[O:21])[N:20]3[C:16]([H:35])([H:36])[c:11]4[n:18][n:19][c:12]([o:22]4)[C:17]([H:37])([C:14]([H:29])([H:30])[H:31])[C:15]([H:32])([H:33])[H:34])[H:28])[H:24])[H:26])[H:25]', inchi_key='VUBVGNILSVOMDP-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439380', cmiles='[H:23][c:1]1[c:3]([c:7]2[c:4]([c:2]([c:6]([c:10]3[c:8]2[c:9]([c:5]1[H:27])[C:13](=[O:21])[N:20]3[C:16]([H:35])([H:36])[c:11]4[n:18][n:19][c:12]([o:22]4)[C:17]([H:37])([C:14]([H:29])([H:30])[H:31])[C:15]([H:32])([H:33])[H:34])[H:28])[H:24])[H:26])[H:25]', inchi_key='VUBVGNILSVOMDP-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439381', cmiles='[H:19][c:1]1[c:2]([c:6]([c:12]([c:10]([c:3]1[H:21])/[N:16]=[N:15]\\\\[c:9]2[c:4]([c:5]([c:11]([c:8]([c:7]2[H:25])[C:13]([H:26])([H:27])[H:28])[N:17]([H:32])[H:33])[H:23])[H:22])[O:18][C:14]([H:29])([H:30])[H:31])[H:24])[H:20]', inchi_key='PAUQPPXARMMVRP-MSUUIHNZSA-N'), OptimizationResult(type='optimization', record_id='18439382', cmiles='[H:19][c:1]1[c:2]([c:6]([c:12]([c:10]([c:3]1[H:21])/[N:16]=[N:15]\\\\[c:9]2[c:4]([c:5]([c:11]([c:8]([c:7]2[H:25])[C:13]([H:26])([H:27])[H:28])[N:17]([H:32])[H:33])[H:23])[H:22])[O:18][C:14]([H:29])([H:30])[H:31])[H:24])[H:20]', inchi_key='PAUQPPXARMMVRP-MSUUIHNZSA-N'), OptimizationResult(type='optimization', record_id='18439383', cmiles='[H:19][c:1]1[c:2]([c:6]([c:12]([c:10]([c:3]1[H:21])/[N:16]=[N:15]\\\\[c:9]2[c:4]([c:5]([c:11]([c:8]([c:7]2[H:25])[C:13]([H:26])([H:27])[H:28])[N:17]([H:32])[H:33])[H:23])[H:22])[O:18][C:14]([H:29])([H:30])[H:31])[H:24])[H:20]', inchi_key='PAUQPPXARMMVRP-MSUUIHNZSA-N'), OptimizationResult(type='optimization', record_id='18439384', cmiles='[H:19][c:1]1[c:2]([c:6]([c:12]([c:10]([c:3]1[H:21])/[N:16]=[N:15]\\\\[c:9]2[c:4]([c:5]([c:11]([c:8]([c:7]2[H:25])[C:13]([H:26])([H:27])[H:28])[N:17]([H:32])[H:33])[H:23])[H:22])[O:18][C:14]([H:29])([H:30])[H:31])[H:24])[H:20]', inchi_key='PAUQPPXARMMVRP-MSUUIHNZSA-N'), OptimizationResult(type='optimization', record_id='18439385', cmiles='[H:9][C:2]([H:10])([H:11])[n:7]1[c:1]([n:4][n:5][n:6]1)[C:3]([H:12])([H:13])[N:8]([H:14])[H:15]', inchi_key='SQVYHZOAHYEQME-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439386', cmiles='[H:20][C:1]#[C:2][c:9]1[c:4]([c:3]([c:5]([c:11]([c:6]1[H:24])[N:16]([H:27])[C:14](=[O:17])[c:10]2[c:7]([c:12]([c:13]([n:15][c:8]2[H:26])[Cl:19])[Cl:18])[H:25])[H:23])[H:21])[H:22]', inchi_key='XXTVUOJJIJFUKF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439387', cmiles='[H:20][C:1]#[C:2][c:9]1[c:4]([c:3]([c:5]([c:11]([c:6]1[H:24])[N:16]([H:27])[C:14](=[O:17])[c:10]2[c:7]([c:12]([c:13]([n:15][c:8]2[H:26])[Cl:19])[Cl:18])[H:25])[H:23])[H:21])[H:22]', inchi_key='XXTVUOJJIJFUKF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439388', cmiles='[H:20][C:1]#[C:2][c:9]1[c:4]([c:3]([c:5]([c:11]([c:6]1[H:24])[N:16]([H:27])[C:14](=[O:17])[c:10]2[c:7]([c:12]([c:13]([n:15][c:8]2[H:26])[Cl:19])[Cl:18])[H:25])[H:23])[H:21])[H:22]', inchi_key='XXTVUOJJIJFUKF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439389', cmiles='[H:20][C:1]#[C:2][c:9]1[c:4]([c:3]([c:5]([c:11]([c:6]1[H:24])[N:16]([H:27])[C:14](=[O:17])[c:10]2[c:7]([c:12]([c:13]([n:15][c:8]2[H:26])[Cl:19])[Cl:18])[H:25])[H:23])[H:21])[H:22]', inchi_key='XXTVUOJJIJFUKF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439390', cmiles='[H:20][C:1]#[C:2][c:9]1[c:4]([c:3]([c:5]([c:11]([c:6]1[H:24])[N:16]([H:27])[C:14](=[O:17])[c:10]2[c:7]([c:12]([c:13]([n:15][c:8]2[H:26])[Cl:19])[Cl:18])[H:25])[H:23])[H:21])[H:22]', inchi_key='XXTVUOJJIJFUKF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439391', cmiles='[H:20][C:1]#[C:2][c:9]1[c:4]([c:3]([c:5]([c:11]([c:6]1[H:24])[N:16]([H:27])[C:14](=[O:17])[c:10]2[c:7]([c:12]([c:13]([n:15][c:8]2[H:26])[Cl:19])[Cl:18])[H:25])[H:23])[H:21])[H:22]', inchi_key='XXTVUOJJIJFUKF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439392', cmiles='[H:20][C:1]#[C:2][c:9]1[c:4]([c:3]([c:5]([c:11]([c:6]1[H:24])[N:16]([H:27])[C:14](=[O:17])[c:10]2[c:7]([c:12]([c:13]([n:15][c:8]2[H:26])[Cl:19])[Cl:18])[H:25])[H:23])[H:21])[H:22]', inchi_key='XXTVUOJJIJFUKF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439393', cmiles='[H:20][C:1]#[C:2][c:9]1[c:4]([c:3]([c:5]([c:11]([c:6]1[H:24])[N:16]([H:27])[C:14](=[O:17])[c:10]2[c:7]([c:12]([c:13]([n:15][c:8]2[H:26])[Cl:19])[Cl:18])[H:25])[H:23])[H:21])[H:22]', inchi_key='XXTVUOJJIJFUKF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439394', cmiles='[H:16][c:1]1[c:3]([c:4]([c:6]([c:2]([c:5]1[Br:14])[H:17])[Br:15])[N+:10](=[O:13])[O-:11])[N:9]([H:21])[C:7](=[O:12])[C:8]([H:18])([H:19])[H:20]', inchi_key='GEEGGWMAUYBKBT-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439395', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[O:11][C:7]([F:12])([F:13])[F:14])[N+:8](=[O:10])[O-:9])[H:18])[Cl:15])[H:17]', inchi_key='HJUSPAGBVDNGSB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439396', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[O:11][C:7]([F:12])([F:13])[F:14])[N+:8](=[O:10])[O-:9])[H:18])[Cl:15])[H:17]', inchi_key='HJUSPAGBVDNGSB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439397', cmiles='[H:14][c:1]1[c:2]([c:5]([n:8][c:4]([c:3]1[C:7]([F:10])([F:11])[F:12])[C:6](=[O:9])[H:16])[Cl:13])[H:15]', inchi_key='YCRXWHRVPZXEMU-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439398', cmiles='[H:14][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:16])[O:10][C:7]([F:11])([F:12])[F:13])[H:17])[N:9]([H:20])[N:8]([H:18])[H:19])[H:15]', inchi_key='PGUYGXWLFYYEFI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439399', cmiles='[H:14][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:16])[O:10][C:7]([F:11])([F:12])[F:13])[H:17])[N:9]([H:20])[N:8]([H:18])[H:19])[H:15]', inchi_key='PGUYGXWLFYYEFI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439400', cmiles='[H:14][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:16])[O:10][C:7]([F:11])([F:12])[F:13])[H:17])[N:9]([H:20])[N:8]([H:18])[H:19])[H:15]', inchi_key='PGUYGXWLFYYEFI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439401', cmiles='[H:14][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:16])[O:10][C:7]([F:11])([F:12])[F:13])[H:17])[N:9]([H:20])[N:8]([H:18])[H:19])[H:15]', inchi_key='PGUYGXWLFYYEFI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439402', cmiles='[H:13][c:1]1[c:3]([n:7][c:4]([c:2]([n:6]1)[H:14])[Cl:12])[S:11][C:5]([F:8])([F:9])[F:10]', inchi_key='ZGYUGGMMJRSUDW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439403', cmiles='[H:13][c:1]1[c:3]([n:7][c:4]([c:2]([n:6]1)[H:14])[Cl:12])[S:11][C:5]([F:8])([F:9])[F:10]', inchi_key='ZGYUGGMMJRSUDW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439404', cmiles='[H:13][c:1]1[c:3]([n:7][c:4]([c:2]([n:6]1)[H:14])[Cl:12])[S:11][C:5]([F:8])([F:9])[F:10]', inchi_key='ZGYUGGMMJRSUDW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439405', cmiles='[H:23][c:1]1[c:4]([c:8]([c:13]2[c:9]([c:5]1[H:27])[c:12]([c:14]([n:19]2[H:34])[C:15]([H:31])([H:32])[H:33])/[N:18]=[N:17]\\\\[c:11]3[c:7]([c:3]([c:2]([c:6]([c:10]3[C:16]([F:20])([F:21])[F:22])[H:28])[H:24])[H:25])[H:29])[H:30])[H:26]', inchi_key='RRGDBUBRTGQLAO-DQRAZIAOSA-N'), OptimizationResult(type='optimization', record_id='18439406', cmiles='[H:23][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:25])[N@:17]2[C:12]([C@:13]3([C:6](=[O:19])[N:18]([C:10]([C:7]([C:8]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:14]([H:38])([H:39])[H:40])[C:9]([C:11]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:15]([F:20])([F:21])[F:22])[H:24]', inchi_key='LYNQVHDGDKIBNG-CQSZACIVSA-N'), OptimizationResult(type='optimization', record_id='18439407', cmiles='[H:23][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:25])[N@:17]2[C:12]([C@:13]3([C:6](=[O:19])[N:18]([C:10]([C:7]([C:8]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:14]([H:38])([H:39])[H:40])[C:9]([C:11]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:15]([F:20])([F:21])[F:22])[H:24]', inchi_key='LYNQVHDGDKIBNG-CQSZACIVSA-N'), OptimizationResult(type='optimization', record_id='18439408', cmiles='[H:23][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:25])[N@:17]2[C:12]([C@:13]3([C:6](=[O:19])[N:18]([C:10]([C:7]([C:8]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:14]([H:38])([H:39])[H:40])[C:9]([C:11]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:15]([F:20])([F:21])[F:22])[H:24]', inchi_key='LYNQVHDGDKIBNG-CQSZACIVSA-N'), OptimizationResult(type='optimization', record_id='18439409', cmiles='[H:23][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:25])[N@:17]2[C:12]([C@:13]3([C:6](=[O:19])[N:18]([C:10]([C:7]([C:8]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:14]([H:38])([H:39])[H:40])[C:9]([C:11]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:15]([F:20])([F:21])[F:22])[H:24]', inchi_key='LYNQVHDGDKIBNG-CQSZACIVSA-N'), OptimizationResult(type='optimization', record_id='18439410', cmiles='[H:23][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:25])[N@:17]2[C:12]([C@:13]3([C:6](=[O:19])[N:18]([C:10]([C:7]([C:8]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:14]([H:38])([H:39])[H:40])[C:9]([C:11]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:15]([F:20])([F:21])[F:22])[H:24]', inchi_key='LYNQVHDGDKIBNG-CQSZACIVSA-N'), OptimizationResult(type='optimization', record_id='18439411', cmiles='[H:23][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:25])[N@:17]2[C:12]([C@:13]3([C:6](=[O:19])[N:18]([C:10]([C:7]([C:8]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:14]([H:38])([H:39])[H:40])[C:9]([C:11]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:15]([F:20])([F:21])[F:22])[H:24]', inchi_key='LYNQVHDGDKIBNG-CQSZACIVSA-N'), OptimizationResult(type='optimization', record_id='18439412', cmiles='[H:23][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:25])[N@:17]2[C:12]([C@:13]3([C:6](=[O:19])[N:18]([C:10]([C:7]([C:8]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:14]([H:38])([H:39])[H:40])[C:9]([C:11]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:15]([F:20])([F:21])[F:22])[H:24]', inchi_key='LYNQVHDGDKIBNG-CQSZACIVSA-N'), OptimizationResult(type='optimization', record_id='18439413', cmiles='[H:23][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:25])[N@:17]2[C:12]([C@:13]3([C:6](=[O:19])[N:18]([C:10]([C:7]([C:8]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:14]([H:38])([H:39])[H:40])[C:9]([C:11]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:15]([F:20])([F:21])[F:22])[H:24]', inchi_key='LYNQVHDGDKIBNG-CQSZACIVSA-N'), OptimizationResult(type='optimization', record_id='18439414', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[C@@:9]2([C:7]([C:8]([N:11]2[H:24])([H:21])[H:22])([H:19])[H:20])[H:23])[C:10]([F:13])([F:14])[F:15])[H:18])[F:12])[H:17]', inchi_key='ZIWLUGGEASUVJB-VIFPVBQESA-N'), OptimizationResult(type='optimization', record_id='18439415', cmiles='[H:13][c:1]1[c:2]([c:5]([c:6]([c:3]([c:4]1[C@:9]2([C:7]([C:8]([N:10]2[H:21])([H:18])[H:19])([H:16])[H:17])[H:20])[H:15])[F:12])[F:11])[H:14]', inchi_key='HKVNWGNTUHFFFA-SECBINFHSA-N'), OptimizationResult(type='optimization', record_id='18439416', cmiles='[H:13][c:1]1[c:2]([c:5]([c:6]([c:3]([c:4]1[C@:9]2([C:7]([C:8]([N:10]2[H:21])([H:18])[H:19])([H:16])[H:17])[H:20])[H:15])[F:12])[F:11])[H:14]', inchi_key='HKVNWGNTUHFFFA-SECBINFHSA-N'), OptimizationResult(type='optimization', record_id='18439417', cmiles='[H:24][c:1]1[c:3]([c:6]([c:4]([c:2]([c:5]1[C:18]2([C:12]([C:13]2([H:36])[H:37])([H:34])[H:35])[C:8](=[O:22])[N:20]3[C:14]([C@:16]4([C:7](=[O:21])[N:19]([C@@:17]([C:15]3([H:40])[H:41])([C:11]([C:9]([C:10]4([H:30])[H:31])([H:28])[H:29])([H:32])[H:33])[H:43])[H:44])[H:42])([H:38])[H:39])[H:25])[H:27])[F:23])[H:26]', inchi_key='JJCIFJWFZSYXOR-SWLSCSKDSA-N'), OptimizationResult(type='optimization', record_id='18439418', cmiles='[H:24][c:1]1[c:3]([c:6]([c:4]([c:2]([c:5]1[C:18]2([C:12]([C:13]2([H:36])[H:37])([H:34])[H:35])[C:8](=[O:22])[N:20]3[C:14]([C@:16]4([C:7](=[O:21])[N:19]([C@@:17]([C:15]3([H:40])[H:41])([C:11]([C:9]([C:10]4([H:30])[H:31])([H:28])[H:29])([H:32])[H:33])[H:43])[H:44])[H:42])([H:38])[H:39])[H:25])[H:27])[F:23])[H:26]', inchi_key='JJCIFJWFZSYXOR-SWLSCSKDSA-N'), OptimizationResult(type='optimization', record_id='18439419', cmiles='[H:24][c:1]1[c:3]([c:6]([c:4]([c:2]([c:5]1[C:18]2([C:12]([C:13]2([H:36])[H:37])([H:34])[H:35])[C:8](=[O:22])[N:20]3[C:14]([C@:16]4([C:7](=[O:21])[N:19]([C@@:17]([C:15]3([H:40])[H:41])([C:11]([C:9]([C:10]4([H:30])[H:31])([H:28])[H:29])([H:32])[H:33])[H:43])[H:44])[H:42])([H:38])[H:39])[H:25])[H:27])[F:23])[H:26]', inchi_key='JJCIFJWFZSYXOR-SWLSCSKDSA-N'), OptimizationResult(type='optimization', record_id='18439420', cmiles='[H:24][c:1]1[c:3]([c:6]([c:4]([c:2]([c:5]1[C:18]2([C:12]([C:13]2([H:36])[H:37])([H:34])[H:35])[C:8](=[O:22])[N:20]3[C:14]([C@:16]4([C:7](=[O:21])[N:19]([C@@:17]([C:15]3([H:40])[H:41])([C:11]([C:9]([C:10]4([H:30])[H:31])([H:28])[H:29])([H:32])[H:33])[H:43])[H:44])[H:42])([H:38])[H:39])[H:25])[H:27])[F:23])[H:26]', inchi_key='JJCIFJWFZSYXOR-SWLSCSKDSA-N'), OptimizationResult(type='optimization', record_id='18439421', cmiles='[H:24][c:1]1[c:3]([c:6]([c:4]([c:2]([c:5]1[C:18]2([C:12]([C:13]2([H:36])[H:37])([H:34])[H:35])[C:8](=[O:22])[N:20]3[C:14]([C@:16]4([C:7](=[O:21])[N:19]([C@@:17]([C:15]3([H:40])[H:41])([C:11]([C:9]([C:10]4([H:30])[H:31])([H:28])[H:29])([H:32])[H:33])[H:43])[H:44])[H:42])([H:38])[H:39])[H:25])[H:27])[F:23])[H:26]', inchi_key='JJCIFJWFZSYXOR-SWLSCSKDSA-N'), OptimizationResult(type='optimization', record_id='18439422', cmiles='[H:24][c:1]1[c:3]([c:6]([c:4]([c:2]([c:5]1[C:18]2([C:12]([C:13]2([H:36])[H:37])([H:34])[H:35])[C:8](=[O:22])[N:20]3[C:14]([C@:16]4([C:7](=[O:21])[N:19]([C@@:17]([C:15]3([H:40])[H:41])([C:11]([C:9]([C:10]4([H:30])[H:31])([H:28])[H:29])([H:32])[H:33])[H:43])[H:44])[H:42])([H:38])[H:39])[H:25])[H:27])[F:23])[H:26]', inchi_key='JJCIFJWFZSYXOR-SWLSCSKDSA-N'), OptimizationResult(type='optimization', record_id='18439423', cmiles='[H:24][c:1]1[c:3]([c:6]([c:4]([c:2]([c:5]1[C:18]2([C:12]([C:13]2([H:36])[H:37])([H:34])[H:35])[C:8](=[O:22])[N:20]3[C:14]([C@:16]4([C:7](=[O:21])[N:19]([C@@:17]([C:15]3([H:40])[H:41])([C:11]([C:9]([C:10]4([H:30])[H:31])([H:28])[H:29])([H:32])[H:33])[H:43])[H:44])[H:42])([H:38])[H:39])[H:25])[H:27])[F:23])[H:26]', inchi_key='JJCIFJWFZSYXOR-SWLSCSKDSA-N'), OptimizationResult(type='optimization', record_id='18439424', cmiles='[H:24][c:1]1[c:3]([c:6]([c:4]([c:2]([c:5]1[C:18]2([C:12]([C:13]2([H:36])[H:37])([H:34])[H:35])[C:8](=[O:22])[N:20]3[C:14]([C@:16]4([C:7](=[O:21])[N:19]([C@@:17]([C:15]3([H:40])[H:41])([C:11]([C:9]([C:10]4([H:30])[H:31])([H:28])[H:29])([H:32])[H:33])[H:43])[H:44])[H:42])([H:38])[H:39])[H:25])[H:27])[F:23])[H:26]', inchi_key='JJCIFJWFZSYXOR-SWLSCSKDSA-N'), OptimizationResult(type='optimization', record_id='18439425', cmiles='[H:14][c:1]1[c:2]([c:6]([c:5]([c:3]([c:4]1[C:7](=[O:11])[H:17])[H:16])[O:12][C:10]([H:24])([C:8]([H:18])([H:19])[H:20])[C:9]([H:21])([H:22])[H:23])[F:13])[H:15]', inchi_key='OYJUUYKZFWNVGB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439426', cmiles='[H:14][c:1]1[c:2]([c:6]([c:5]([c:3]([c:4]1[C:7](=[O:11])[H:17])[H:16])[O:12][C:10]([H:24])([C:8]([H:18])([H:19])[H:20])[C:9]([H:21])([H:22])[H:23])[F:13])[H:15]', inchi_key='OYJUUYKZFWNVGB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439427', cmiles='[H:13][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[F:11])[O:10][C:9]([H:22])([H:23])[C:7]([H:16])([H:17])[H:18])[H:15])[S:12][C:8]([H:19])([H:20])[H:21])[H:14]', inchi_key='ZFWMQSSUMKZDGM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439428', cmiles='[H:13][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[F:11])[O:10][C:9]([H:22])([H:23])[C:7]([H:16])([H:17])[H:18])[H:15])[S:12][C:8]([H:19])([H:20])[H:21])[H:14]', inchi_key='ZFWMQSSUMKZDGM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439429', cmiles='[H:13][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[F:11])[O:10][C:9]([H:22])([H:23])[C:7]([H:16])([H:17])[H:18])[H:15])[S:12][C:8]([H:19])([H:20])[H:21])[H:14]', inchi_key='ZFWMQSSUMKZDGM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439430', cmiles='[H:14][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[C:9]([H:20])([H:21])[Br:13])[H:16])[C:7](=[O:10])[O:11][C:8]([H:17])([H:18])[H:19])[F:12])[H:15]', inchi_key='GHEFZYZTGHKBBI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439431', cmiles='[H:14][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[C:9]([H:20])([H:21])[Br:13])[H:16])[C:7](=[O:10])[O:11][C:8]([H:17])([H:18])[H:19])[F:12])[H:15]', inchi_key='GHEFZYZTGHKBBI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439432', cmiles='[H:14][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[C:9]([H:20])([H:21])[Br:13])[H:16])[C:7](=[O:10])[O:11][C:8]([H:17])([H:18])[H:19])[F:12])[H:15]', inchi_key='GHEFZYZTGHKBBI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439433', cmiles='[H:14][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[C:9]([H:20])([H:21])[Br:13])[H:16])[C:7](=[O:10])[O:11][C:8]([H:17])([H:18])[H:19])[F:12])[H:15]', inchi_key='GHEFZYZTGHKBBI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439434', cmiles='[H:15][C:2]1([C:3]([C:7]([N:13]([C:10]2([C:4]1([H:19])[H:20])[C:5]([C:8]([N:12]([C:9]([C:6]2([H:23])[H:24])([H:29])[H:30])[H:34])([H:27])[H:28])([H:21])[H:22])[C:1](=[O:14])[C:11]([H:31])([H:32])[H:33])([H:25])[H:26])([H:17])[H:18])[H:16]', inchi_key='VBNKSGSZCQBBQM-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439435', cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18439436', cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18439437', cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18439438', cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18439439', cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18439440', cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18439441', cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18439442', cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18439443', cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18439444', cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18439445', cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18439446', cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18439465', cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18439466', cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18439478', cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18439479', cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18439480', cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18439481', cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18439533', cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18439542', cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18439543', cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18439544', cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18439545', cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18439546', cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZSA-N'), OptimizationResult(type='optimization', record_id='18439547', cmiles='[H:15][c:1]1[c:3]([c:5]([c:2]([c:6]([c:4]1[F:12])[F:14])[H:16])[F:13])[C:7](=[O:11])[C:10]2([C:8]([C:9]2([H:19])[H:20])([H:17])[H:18])[H:21]', inchi_key='IZLAHBYMWKLISC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439548', cmiles='[H:15][c:1]1[c:3]([c:5]([c:2]([c:6]([c:4]1[F:12])[F:14])[H:16])[F:13])[C:7](=[O:11])[C:10]2([C:8]([C:9]2([H:19])[H:20])([H:17])[H:18])[H:21]', inchi_key='IZLAHBYMWKLISC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439549', cmiles='[H:15][c:1]1[c:3]([c:5]([c:2]([c:6]([c:4]1[F:12])[F:14])[H:16])[F:13])[C:7](=[O:11])[C:10]2([C:8]([C:9]2([H:19])[H:20])([H:17])[H:18])[H:21]', inchi_key='IZLAHBYMWKLISC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439550', cmiles='[H:13][c:1]1[c:3]([c:2]([n:10][c:4]([n:9]1)[C:7]2([C:5]([C:6]2([H:17])[H:18])([H:15])[H:16])[C:8]([H:19])([H:20])[O:11][H:21])[H:14])[Br:12]', inchi_key='XIRDEQAQKMVLTQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439551', cmiles='[H:13][c:1]1[c:3]([c:2]([n:10][c:4]([n:9]1)[C:7]2([C:5]([C:6]2([H:17])[H:18])([H:15])[H:16])[C:8]([H:19])([H:20])[O:11][H:21])[H:14])[Br:12]', inchi_key='XIRDEQAQKMVLTQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439552', cmiles='[H:19][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:21])[C:15]2([C:11]([C:12]2([H:31])[H:32])([H:29])[H:30])[C:7](=[O:17])[N:16]3[C:13]([C:9]([C:8]([C:10]([C:14]3([H:35])[H:36])([H:27])[H:28])([H:23])[H:24])([H:25])[H:26])([H:33])[H:34])[Cl:18])[H:22])[H:20]', inchi_key='WXOJNEYHIQLKFF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439553', cmiles='[H:19][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:21])[C:15]2([C:11]([C:12]2([H:31])[H:32])([H:29])[H:30])[C:7](=[O:17])[N:16]3[C:13]([C:9]([C:8]([C:10]([C:14]3([H:35])[H:36])([H:27])[H:28])([H:23])[H:24])([H:25])[H:26])([H:33])[H:34])[Cl:18])[H:22])[H:20]', inchi_key='WXOJNEYHIQLKFF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439554', cmiles='[H:19][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:21])[C:15]2([C:11]([C:12]2([H:31])[H:32])([H:29])[H:30])[C:7](=[O:17])[N:16]3[C:13]([C:9]([C:8]([C:10]([C:14]3([H:35])[H:36])([H:27])[H:28])([H:23])[H:24])([H:25])[H:26])([H:33])[H:34])[Cl:18])[H:22])[H:20]', inchi_key='WXOJNEYHIQLKFF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439555', cmiles='[H:19][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:21])[C:15]2([C:11]([C:12]2([H:31])[H:32])([H:29])[H:30])[C:7](=[O:17])[N:16]3[C:13]([C:9]([C:8]([C:10]([C:14]3([H:35])[H:36])([H:27])[H:28])([H:23])[H:24])([H:25])[H:26])([H:33])[H:34])[Cl:18])[H:22])[H:20]', inchi_key='WXOJNEYHIQLKFF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439556', cmiles='[H:14][c:1]1[c:2]([c:4]([c:5]([c:6]([c:3]1[H:16])[Br:13])[F:12])[C:7](=[O:11])[C:10]2([C:8]([C:9]2([H:19])[H:20])([H:17])[H:18])[H:21])[H:15]', inchi_key='DFGLMUPCLPSQHO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439557', cmiles='[H:14][c:1]1[c:2]([c:4]([c:5]([c:6]([c:3]1[H:16])[Br:13])[F:12])[C:7](=[O:11])[C:10]2([C:8]([C:9]2([H:19])[H:20])([H:17])[H:18])[H:21])[H:15]', inchi_key='DFGLMUPCLPSQHO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439558', cmiles='[H:14][c:1]1[c:2]([c:4]([c:5]([c:6]([c:3]1[H:16])[Br:13])[F:12])[C:7](=[O:11])[C:10]2([C:8]([C:9]2([H:19])[H:20])([H:17])[H:18])[H:21])[H:15]', inchi_key='DFGLMUPCLPSQHO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439559', cmiles='[H:14][c:1]1[c:2]([c:5]([n:10][c:3]([c:4]1[F:13])[H:16])[C:9]2([C:7]([C:8]2([H:19])[H:20])([H:17])[H:18])[C:6](=[O:11])[O:12][H:21])[H:15]', inchi_key='KLVFERIITBXTIL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439560', cmiles='[H:14][c:1]1[c:2]([c:5]([n:10][c:3]([c:4]1[F:13])[H:16])[C:9]2([C:7]([C:8]2([H:19])[H:20])([H:17])[H:18])[C:6](=[O:11])[O:12][H:21])[H:15]', inchi_key='KLVFERIITBXTIL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439580', cmiles='[H:14][c:1]1[c:2]([c:5]([n:10][c:3]([c:4]1[F:13])[H:16])[C:9]2([C:7]([C:8]2([H:19])[H:20])([H:17])[H:18])[C:6](=[O:11])[O:12][H:21])[H:15]', inchi_key='KLVFERIITBXTIL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439594', cmiles='[H:14][c:1]1[c:2]([c:5]([n:10][c:3]([c:4]1[F:13])[H:16])[C:9]2([C:7]([C:8]2([H:19])[H:20])([H:17])[H:18])[C:6](=[O:11])[O:12][H:21])[H:15]', inchi_key='KLVFERIITBXTIL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439595', cmiles='[H:14][c:1]1[c:2]([c:5]([n:10][c:3]([c:4]1[F:13])[H:16])[C:9]2([C:7]([C:8]2([H:19])[H:20])([H:17])[H:18])[C:6](=[O:11])[O:12][H:21])[H:15]', inchi_key='KLVFERIITBXTIL-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439596', cmiles='[H:19][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:21])[F:18])[H:22])[C:15]([H:35])([H:36])[C:7](=[O:17])[N:16]2[C:12]([C:10]([C:14]3([C:8]([C:9]3([H:25])[H:26])([H:23])[H:24])[C:11]([C:13]2([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:31])[H:32])[H:20]', inchi_key='UBMKELWWSOTOKF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439597', cmiles='[H:19][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:21])[F:18])[H:22])[C:15]([H:35])([H:36])[C:7](=[O:17])[N:16]2[C:12]([C:10]([C:14]3([C:8]([C:9]3([H:25])[H:26])([H:23])[H:24])[C:11]([C:13]2([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:31])[H:32])[H:20]', inchi_key='UBMKELWWSOTOKF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439598', cmiles='[H:19][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:21])[F:18])[H:22])[C:15]([H:35])([H:36])[C:7](=[O:17])[N:16]2[C:12]([C:10]([C:14]3([C:8]([C:9]3([H:25])[H:26])([H:23])[H:24])[C:11]([C:13]2([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:31])[H:32])[H:20]', inchi_key='UBMKELWWSOTOKF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439599', cmiles='[H:19][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:21])[F:18])[H:22])[C:15]([H:35])([H:36])[C:7](=[O:17])[N:16]2[C:12]([C:10]([C:14]3([C:8]([C:9]3([H:25])[H:26])([H:23])[H:24])[C:11]([C:13]2([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:31])[H:32])[H:20]', inchi_key='UBMKELWWSOTOKF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439600', cmiles='[H:19][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:21])[F:18])[H:22])[C:15]([H:35])([H:36])[C:7](=[O:17])[N:16]2[C:12]([C:10]([C:14]3([C:8]([C:9]3([H:25])[H:26])([H:23])[H:24])[C:11]([C:13]2([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:31])[H:32])[H:20]', inchi_key='UBMKELWWSOTOKF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439601', cmiles='[H:19][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:21])[F:18])[H:22])[C:15]([H:35])([H:36])[C:7](=[O:17])[N:16]2[C:12]([C:10]([C:14]3([C:8]([C:9]3([H:25])[H:26])([H:23])[H:24])[C:11]([C:13]2([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:31])[H:32])[H:20]', inchi_key='UBMKELWWSOTOKF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439602', cmiles='[H:19][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:21])[F:18])[H:22])[C:15]([H:35])([H:36])[C:7](=[O:17])[N:16]2[C:12]([C:10]([C:14]3([C:8]([C:9]3([H:25])[H:26])([H:23])[H:24])[C:11]([C:13]2([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:31])[H:32])[H:20]', inchi_key='UBMKELWWSOTOKF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439625', cmiles='[H:19][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:21])[F:18])[H:22])[C:15]([H:35])([H:36])[C:7](=[O:17])[N:16]2[C:12]([C:10]([C:14]3([C:8]([C:9]3([H:25])[H:26])([H:23])[H:24])[C:11]([C:13]2([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:31])[H:32])[H:20]', inchi_key='UBMKELWWSOTOKF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439626', cmiles='[H:19][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:21])[F:18])[H:22])[C:15]([H:35])([H:36])[C:7](=[O:17])[N:16]2[C:12]([C:10]([C:14]3([C:8]([C:9]3([H:25])[H:26])([H:23])[H:24])[C:11]([C:13]2([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:31])[H:32])[H:20]', inchi_key='UBMKELWWSOTOKF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439627', cmiles='[H:19][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:21])[F:18])[H:22])[C:15]([H:35])([H:36])[C:7](=[O:17])[N:16]2[C:12]([C:10]([C:14]3([C:8]([C:9]3([H:25])[H:26])([H:23])[H:24])[C:11]([C:13]2([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:31])[H:32])[H:20]', inchi_key='UBMKELWWSOTOKF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439628', cmiles='[H:19][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:21])[F:18])[H:22])[C:15]([H:35])([H:36])[C:7](=[O:17])[N:16]2[C:12]([C:10]([C:14]3([C:8]([C:9]3([H:25])[H:26])([H:23])[H:24])[C:11]([C:13]2([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:31])[H:32])[H:20]', inchi_key='UBMKELWWSOTOKF-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439629', cmiles='[H:22][c:1]1[c:7]([c:13]([c:8]([c:2]([c:10]1[c:14]2[c:9](/[c:15](=[N:18]\\\\[c:12]3[c:5]([c:3]([c:11]([c:4]([c:6]3[H:27])[H:25])[C:16]([H:31])([H:32])[H:33])[H:24])[H:26])/[s:21][s:20]2)[H:30])[H:23])[H:29])[O:19][C:17]([H:34])([H:35])[H:36])[H:28]', inchi_key='AHYUQBOVCJIBKZ-ISLYRVAYSA-N'), OptimizationResult(type='optimization', record_id='18439630', cmiles='[H:14][c:1]1[c:2]([c:5]([c:6]([c:3]([c:4]1[O:8][C:7]([Cl:10])([Cl:11])[Cl:12])[H:16])[Br:13])[F:9])[H:15]', inchi_key='UOINNYSFFRHPQO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439631', cmiles='[H:14][c:1]1[c:2]([c:5]([c:6]([c:3]([c:4]1[O:8][C:7]([Cl:10])([Cl:11])[Cl:12])[H:16])[Br:13])[F:9])[H:15]', inchi_key='UOINNYSFFRHPQO-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439632', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[O:11][C:7]([F:13])([F:14])[Cl:15])[N+:8](=[O:10])[O-:9])[H:18])[F:12])[H:17]', inchi_key='DAWCIFQBUJFWFX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439633', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[O:11][C:7]([F:13])([F:14])[Cl:15])[N+:8](=[O:10])[O-:9])[H:18])[F:12])[H:17]', inchi_key='DAWCIFQBUJFWFX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439634', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[O:11][C:7]([F:13])([F:14])[Cl:15])[N+:8](=[O:10])[O-:9])[H:18])[F:12])[H:17]', inchi_key='DAWCIFQBUJFWFX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439635', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[O:11][C:7]([F:13])([F:14])[Cl:15])[N+:8](=[O:10])[O-:9])[H:18])[F:12])[H:17]', inchi_key='DAWCIFQBUJFWFX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439636', cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[O:11][C:7]([F:13])([F:14])[Cl:15])[N+:8](=[O:10])[O-:9])[H:18])[F:12])[H:17]', inchi_key='DAWCIFQBUJFWFX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439637', cmiles='[H:12][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[N+:7](=[O:9])[O-:8])[I:11])[H:14])[Br:10])[H:13]', inchi_key='VWDMDPDGACOPSR-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439638', cmiles='[H:12][c:1]1[c:2]([c:4]([c:5]([c:6]([c:3]1[H:14])[I:11])[O:9][H:15])[C:7](=[O:8])[O:10][H:16])[H:13]', inchi_key='PJLHEOAOXSHXLR-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439639', cmiles='[H:12][c:1]1[c:2]([c:4]([c:5]([c:6]([c:3]1[H:14])[I:11])[O:9][H:15])[C:7](=[O:8])[O:10][H:16])[H:13]', inchi_key='PJLHEOAOXSHXLR-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439640', cmiles='[H:12][c:1]1[c:2]([c:4]([c:5]([c:6]([c:3]1[H:14])[I:11])[O:9][H:15])[C:7](=[O:8])[O:10][H:16])[H:13]', inchi_key='PJLHEOAOXSHXLR-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439641', cmiles='[H:12][c:1]1[c:2]([c:3]([n:8][n:9]1[C:7]([H:19])([H:20])[C:4](=[O:10])[C:6]([H:16])([H:17])[H:18])[C:5]([H:13])([H:14])[H:15])[I:11]', inchi_key='FEKGRSWGNDUQAD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439642', cmiles='[H:12][c:1]1[c:2]([c:3]([n:8][n:9]1[C:7]([H:19])([H:20])[C:4](=[O:10])[C:6]([H:16])([H:17])[H:18])[C:5]([H:13])([H:14])[H:15])[I:11]', inchi_key='FEKGRSWGNDUQAD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439643', cmiles='[H:12][c:1]1[c:2]([c:3]([n:8][n:9]1[C:7]([H:19])([H:20])[C:4](=[O:10])[C:6]([H:16])([H:17])[H:18])[C:5]([H:13])([H:14])[H:15])[I:11]', inchi_key='FEKGRSWGNDUQAD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439644', cmiles='[H:12][c:1]1[c:2]([c:3]([n:8][n:9]1[C:7]([H:19])([H:20])[C:4](=[O:10])[C:6]([H:16])([H:17])[H:18])[C:5]([H:13])([H:14])[H:15])[I:11]', inchi_key='FEKGRSWGNDUQAD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439645', cmiles='[H:12][c:1]1[c:2]([c:3]([n:8][n:9]1[C:7]([H:19])([H:20])[C:4](=[O:10])[C:6]([H:16])([H:17])[H:18])[C:5]([H:13])([H:14])[H:15])[I:11]', inchi_key='FEKGRSWGNDUQAD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439646', cmiles='[H:23][c:1]1[c:2]([c:10]2[n:16][c:9]([c:6]([n:20]2[c:4]([c:5]1[I:22])[H:26])/[C:12](=[N:19]/[N:21]([H:37])[c:11]3[n:17][c:7]([c:3]([c:8]([n:18]3)[C:14]([H:31])([H:32])[H:33])[H:25])[C:13]([H:28])([H:29])[H:30])/[H:27])[C:15]([H:34])([H:35])[H:36])[H:24]', inchi_key='RNADXCPQMZPOJH-REZTVBANSA-N'), OptimizationResult(type='optimization', record_id='18439647', cmiles='[H:23][c:1]1[c:2]([c:10]2[n:16][c:9]([c:6]([n:20]2[c:4]([c:5]1[I:22])[H:26])/[C:12](=[N:19]/[N:21]([H:37])[c:11]3[n:17][c:7]([c:3]([c:8]([n:18]3)[C:14]([H:31])([H:32])[H:33])[H:25])[C:13]([H:28])([H:29])[H:30])/[H:27])[C:15]([H:34])([H:35])[H:36])[H:24]', inchi_key='RNADXCPQMZPOJH-REZTVBANSA-N'), OptimizationResult(type='optimization', record_id='18439648', cmiles='[H:23][c:1]1[c:2]([c:10]2[n:16][c:9]([c:6]([n:20]2[c:4]([c:5]1[I:22])[H:26])/[C:12](=[N:19]/[N:21]([H:37])[c:11]3[n:17][c:7]([c:3]([c:8]([n:18]3)[C:14]([H:31])([H:32])[H:33])[H:25])[C:13]([H:28])([H:29])[H:30])/[H:27])[C:15]([H:34])([H:35])[H:36])[H:24]', inchi_key='RNADXCPQMZPOJH-REZTVBANSA-N'), OptimizationResult(type='optimization', record_id='18439649', cmiles='[H:23][c:1]1[c:2]([c:10]2[n:16][c:9]([c:6]([n:20]2[c:4]([c:5]1[I:22])[H:26])/[C:12](=[N:19]/[N:21]([H:37])[c:11]3[n:17][c:7]([c:3]([c:8]([n:18]3)[C:14]([H:31])([H:32])[H:33])[H:25])[C:13]([H:28])([H:29])[H:30])/[H:27])[C:15]([H:34])([H:35])[H:36])[H:24]', inchi_key='RNADXCPQMZPOJH-REZTVBANSA-N'), OptimizationResult(type='optimization', record_id='18439650', cmiles='[H:23][c:1]1[c:2]([c:10]2[n:16][c:9]([c:6]([n:20]2[c:4]([c:5]1[I:22])[H:26])/[C:12](=[N:19]/[N:21]([H:37])[c:11]3[n:17][c:7]([c:3]([c:8]([n:18]3)[C:14]([H:31])([H:32])[H:33])[H:25])[C:13]([H:28])([H:29])[H:30])/[H:27])[C:15]([H:34])([H:35])[H:36])[H:24]', inchi_key='RNADXCPQMZPOJH-REZTVBANSA-N'), OptimizationResult(type='optimization', record_id='18439651', cmiles='[H:14][c:1]1[c:3]([c:2]([c:5]([c:6]([c:4]1[Cl:11])[I:13])[Cl:12])[C:7]([H:15])([H:16])[H:17])[N+:8](=[O:10])[O-:9]', inchi_key='OAUDPZGZOZNUIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439652', cmiles='[H:13][c:1]1[c:2]([c:4]([o:11][c:3]1[C@@:6]([H:17])([C:5]([H:15])([H:16])[O:12][H:20])[N:7]([H:18])[H:19])[N+:8](=[O:10])[O-:9])[H:14]', inchi_key='GYKSWBWYFGCLBF-SCSAIBSYSA-N'), OptimizationResult(type='optimization', record_id='18439653', cmiles='[H:13][c:1]1[c:2]([c:4]([o:11][c:3]1[C@@:6]([H:17])([C:5]([H:15])([H:16])[O:12][H:20])[N:7]([H:18])[H:19])[N+:8](=[O:10])[O-:9])[H:14]', inchi_key='GYKSWBWYFGCLBF-SCSAIBSYSA-N'), OptimizationResult(type='optimization', record_id='18439654', cmiles='[H:13][c:1]1[c:2]([c:4]([o:11][c:3]1[C@@:6]([H:17])([C:5]([H:15])([H:16])[O:12][H:20])[N:7]([H:18])[H:19])[N+:8](=[O:10])[O-:9])[H:14]', inchi_key='GYKSWBWYFGCLBF-SCSAIBSYSA-N'), OptimizationResult(type='optimization', record_id='18439655', cmiles='[H:13][c:1]1[c:2]([c:4]([o:11][c:3]1[C@@:6]([H:17])([C:5]([H:15])([H:16])[O:12][H:20])[N:7]([H:18])[H:19])[N+:8](=[O:10])[O-:9])[H:14]', inchi_key='GYKSWBWYFGCLBF-SCSAIBSYSA-N'), OptimizationResult(type='optimization', record_id='18439656', cmiles='[H:14][c:1]1[c:3]([c:2]([c:4]([c:5]([c:6]1[Br:13])[F:12])[F:11])[N:7]([H:15])[H:16])[N+:8](=[O:10])[O-:9]', inchi_key='UEQDRXXHEPIYMV-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439657', cmiles='[H:13][c:1]1[c:3]([c:5]([c:2]([c:4]([c:6]1[I:12])[F:10])[H:14])[Br:11])[N+:7](=[O:9])[O-:8]', inchi_key='CCIQHIQHQUTIAC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439658', cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSSA-N'), OptimizationResult(type='optimization', record_id='18439659', cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSSA-N'), OptimizationResult(type='optimization', record_id='18439660', cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSSA-N'), OptimizationResult(type='optimization', record_id='18439661', cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSSA-N'), OptimizationResult(type='optimization', record_id='18439662', cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSSA-N'), OptimizationResult(type='optimization', record_id='18439663', cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSSA-N'), OptimizationResult(type='optimization', record_id='18439664', cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSSA-N'), OptimizationResult(type='optimization', record_id='18439665', cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSSA-N'), OptimizationResult(type='optimization', record_id='18439666', cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSSA-N'), OptimizationResult(type='optimization', record_id='18439667', cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSSA-N'), OptimizationResult(type='optimization', record_id='18439668', cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSSA-N'), OptimizationResult(type='optimization', record_id='18439669', cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSSA-N'), OptimizationResult(type='optimization', record_id='18439670', cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSSA-N'), OptimizationResult(type='optimization', record_id='18439671', cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSSA-N'), OptimizationResult(type='optimization', record_id='18439672', cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSSA-N'), OptimizationResult(type='optimization', record_id='18439673', cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSSA-N'), OptimizationResult(type='optimization', record_id='18439674', cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSSA-N'), OptimizationResult(type='optimization', record_id='18439675', cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSSA-N'), OptimizationResult(type='optimization', record_id='18439676', cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSSA-N'), OptimizationResult(type='optimization', record_id='18439677', cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSSA-N'), OptimizationResult(type='optimization', record_id='18439678', cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSSA-N'), OptimizationResult(type='optimization', record_id='18439679', cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSSA-N'), OptimizationResult(type='optimization', record_id='18439680', cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSSA-N'), OptimizationResult(type='optimization', record_id='18439681', cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSSA-N'), OptimizationResult(type='optimization', record_id='18439682', cmiles='[H:15][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[O:10][C:8]([F:11])([F:12])[F:13])[H:17])[C:7]([H:18])([H:19])[O:9][H:20])[Cl:14])[H:16]', inchi_key='RLHLFOJWVMTCMC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439683', cmiles='[H:15][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[O:10][C:8]([F:11])([F:12])[F:13])[H:17])[C:7]([H:18])([H:19])[O:9][H:20])[Cl:14])[H:16]', inchi_key='RLHLFOJWVMTCMC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439684', cmiles='[H:15][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[O:10][C:8]([F:11])([F:12])[F:13])[H:17])[C:7]([H:18])([H:19])[O:9][H:20])[Cl:14])[H:16]', inchi_key='RLHLFOJWVMTCMC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439685', cmiles='[H:15][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[O:10][C:8]([F:11])([F:12])[F:13])[H:17])[C:7]([H:18])([H:19])[O:9][H:20])[Cl:14])[H:16]', inchi_key='RLHLFOJWVMTCMC-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439686', cmiles='[H:11][c:1]1[c:2]([c:3]([n:7][c:4]([n:6]1)[Cl:10])[Cl:9])[C:5]([H:12])([H:13])[O:8][H:14]', inchi_key='YFWAJBZGZRKMJQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439687', cmiles='[H:14][c:1]1[c:3]([c:5]([c:4]([c:2]([c:6]1[S:13][H:23])[H:15])[F:11])[F:12])[O:10][C:9]([H:21])([H:22])[C:8]([H:19])([H:20])[C:7]([H:16])([H:17])[H:18]', inchi_key='UMMAPFJGAZWCCK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439688', cmiles='[H:14][c:1]1[c:3]([c:5]([c:4]([c:2]([c:6]1[S:13][H:23])[H:15])[F:11])[F:12])[O:10][C:9]([H:21])([H:22])[C:8]([H:19])([H:20])[C:7]([H:16])([H:17])[H:18]', inchi_key='UMMAPFJGAZWCCK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439689', cmiles='[H:14][c:1]1[c:3]([c:5]([c:4]([c:2]([c:6]1[S:13][H:23])[H:15])[F:11])[F:12])[O:10][C:9]([H:21])([H:22])[C:8]([H:19])([H:20])[C:7]([H:16])([H:17])[H:18]', inchi_key='UMMAPFJGAZWCCK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439690', cmiles='[H:14][c:1]1[c:3]([c:5]([c:4]([c:2]([c:6]1[S:13][H:23])[H:15])[F:11])[F:12])[O:10][C:9]([H:21])([H:22])[C:8]([H:19])([H:20])[C:7]([H:16])([H:17])[H:18]', inchi_key='UMMAPFJGAZWCCK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439691', cmiles='[H:13][c:1]1[c:2]([c:5]([c:6]([c:3]([c:4]1[C:7]([H:16])([H:17])[H:18])[H:15])[S:12][H:26])[O:11][C:10]([H:24])([H:25])[C:9]([H:22])([H:23])[C:8]([H:19])([H:20])[H:21])[H:14]', inchi_key='VPVIWQWKOBLDIB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439692', cmiles='[H:13][c:1]1[c:2]([c:5]([c:6]([c:3]([c:4]1[C:7]([H:16])([H:17])[H:18])[H:15])[S:12][H:26])[O:11][C:10]([H:24])([H:25])[C:9]([H:22])([H:23])[C:8]([H:19])([H:20])[H:21])[H:14]', inchi_key='VPVIWQWKOBLDIB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439693', cmiles='[H:13][c:1]1[c:2]([c:5]([c:6]([c:3]([c:4]1[C:7]([H:16])([H:17])[H:18])[H:15])[S:12][H:26])[O:11][C:10]([H:24])([H:25])[C:9]([H:22])([H:23])[C:8]([H:19])([H:20])[H:21])[H:14]', inchi_key='VPVIWQWKOBLDIB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439694', cmiles='[H:13][c:1]1[c:2]([c:5]([c:6]([c:3]([c:4]1[C:7]([H:16])([H:17])[H:18])[H:15])[S:12][H:26])[O:11][C:10]([H:24])([H:25])[C:9]([H:22])([H:23])[C:8]([H:19])([H:20])[H:21])[H:14]', inchi_key='VPVIWQWKOBLDIB-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439695', cmiles='[H:24][c:1]1[c:3]([c:7]([c:4]([c:2]([c:6]1[C:13]([H:29])([H:30])[H:31])[H:25])[H:27])[n:20]2[c:9]([c:5]([c:8]([n:16]2)[C:14]([H:32])([H:33])[H:34])/[C:12](=[N:19]/[n:21]3[c:10]([n:17][n:18][c:11]3[S:22][H:38])[C:15]([H:35])([H:36])[H:37])/[H:28])[Cl:23])[H:26]', inchi_key='JEOLTHPUTVBPRV-CAOOACKPSA-N'), OptimizationResult(type='optimization', record_id='18439696', cmiles='[H:24][c:1]1[c:3]([c:7]([c:4]([c:2]([c:6]1[C:13]([H:29])([H:30])[H:31])[H:25])[H:27])[n:20]2[c:9]([c:5]([c:8]([n:16]2)[C:14]([H:32])([H:33])[H:34])/[C:12](=[N:19]/[n:21]3[c:10]([n:17][n:18][c:11]3[S:22][H:38])[C:15]([H:35])([H:36])[H:37])/[H:28])[Cl:23])[H:26]', inchi_key='JEOLTHPUTVBPRV-CAOOACKPSA-N'), OptimizationResult(type='optimization', record_id='18439697', cmiles='[H:24][c:1]1[c:3]([c:7]([c:4]([c:2]([c:6]1[C:13]([H:29])([H:30])[H:31])[H:25])[H:27])[n:20]2[c:9]([c:5]([c:8]([n:16]2)[C:14]([H:32])([H:33])[H:34])/[C:12](=[N:19]/[n:21]3[c:10]([n:17][n:18][c:11]3[S:22][H:38])[C:15]([H:35])([H:36])[H:37])/[H:28])[Cl:23])[H:26]', inchi_key='JEOLTHPUTVBPRV-CAOOACKPSA-N'), OptimizationResult(type='optimization', record_id='18439698', cmiles='[H:24][c:1]1[c:3]([c:7]([c:4]([c:2]([c:6]1[C:13]([H:29])([H:30])[H:31])[H:25])[H:27])[n:20]2[c:9]([c:5]([c:8]([n:16]2)[C:14]([H:32])([H:33])[H:34])/[C:12](=[N:19]/[n:21]3[c:10]([n:17][n:18][c:11]3[S:22][H:38])[C:15]([H:35])([H:36])[H:37])/[H:28])[Cl:23])[H:26]', inchi_key='JEOLTHPUTVBPRV-CAOOACKPSA-N'), OptimizationResult(type='optimization', record_id='18439699', cmiles='[H:24][c:1]1[c:3]([c:7]([c:4]([c:2]([c:6]1[C:13]([H:29])([H:30])[H:31])[H:25])[H:27])[n:20]2[c:9]([c:5]([c:8]([n:16]2)[C:14]([H:32])([H:33])[H:34])/[C:12](=[N:19]/[n:21]3[c:10]([n:17][n:18][c:11]3[S:22][H:38])[C:15]([H:35])([H:36])[H:37])/[H:28])[Cl:23])[H:26]', inchi_key='JEOLTHPUTVBPRV-CAOOACKPSA-N'), OptimizationResult(type='optimization', record_id='18439700', cmiles='[H:24][c:1]1[c:3]([c:7]([c:4]([c:2]([c:6]1[C:13]([H:29])([H:30])[H:31])[H:25])[H:27])[n:20]2[c:9]([c:5]([c:8]([n:16]2)[C:14]([H:32])([H:33])[H:34])/[C:12](=[N:19]/[n:21]3[c:10]([n:17][n:18][c:11]3[S:22][H:38])[C:15]([H:35])([H:36])[H:37])/[H:28])[Cl:23])[H:26]', inchi_key='JEOLTHPUTVBPRV-CAOOACKPSA-N'), OptimizationResult(type='optimization', record_id='18439701', cmiles='[H:24][c:1]1[c:3]([c:7]([c:4]([c:2]([c:6]1[C:13]([H:29])([H:30])[H:31])[H:25])[H:27])[n:20]2[c:9]([c:5]([c:8]([n:16]2)[C:14]([H:32])([H:33])[H:34])/[C:12](=[N:19]/[n:21]3[c:10]([n:17][n:18][c:11]3[S:22][H:38])[C:15]([H:35])([H:36])[H:37])/[H:28])[Cl:23])[H:26]', inchi_key='JEOLTHPUTVBPRV-CAOOACKPSA-N'), OptimizationResult(type='optimization', record_id='18439702', cmiles='[H:24][c:1]1[c:3]([c:7]([c:4]([c:2]([c:6]1[C:13]([H:29])([H:30])[H:31])[H:25])[H:27])[n:20]2[c:9]([c:5]([c:8]([n:16]2)[C:14]([H:32])([H:33])[H:34])/[C:12](=[N:19]/[n:21]3[c:10]([n:17][n:18][c:11]3[S:22][H:38])[C:15]([H:35])([H:36])[H:37])/[H:28])[Cl:23])[H:26]', inchi_key='JEOLTHPUTVBPRV-CAOOACKPSA-N'), OptimizationResult(type='optimization', record_id='18439703', cmiles='[H:18][c:1]1[c:2]([c:5]([c:7]([c:6]([c:3]1[H:20])[Cl:16])[Cl:17])/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[H:19]', inchi_key='UPOQDORCXQJTDF-YIXHJXPBSA-N'), OptimizationResult(type='optimization', record_id='18439704', cmiles='[H:18][c:1]1[c:2]([c:5]([c:7]([c:6]([c:3]1[H:20])[Cl:16])[Cl:17])/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[H:19]', inchi_key='UPOQDORCXQJTDF-YIXHJXPBSA-N'), OptimizationResult(type='optimization', record_id='18439705', cmiles='[H:18][c:1]1[c:2]([c:5]([c:7]([c:6]([c:3]1[H:20])[Cl:16])[Cl:17])/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[H:19]', inchi_key='UPOQDORCXQJTDF-YIXHJXPBSA-N'), OptimizationResult(type='optimization', record_id='18439706', cmiles='[H:18][c:1]1[c:2]([c:5]([c:7]([c:6]([c:3]1[H:20])[Cl:16])[Cl:17])/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[H:19]', inchi_key='UPOQDORCXQJTDF-YIXHJXPBSA-N'), OptimizationResult(type='optimization', record_id='18439707', cmiles='[H:18][c:1]1[c:2]([c:5]([c:7]([c:6]([c:3]1[H:20])[Cl:16])[Cl:17])/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[H:19]', inchi_key='UPOQDORCXQJTDF-YIXHJXPBSA-N'), OptimizationResult(type='optimization', record_id='18439708', cmiles='[H:18][c:1]1[c:2]([c:5]([c:7]([c:6]([c:3]1[H:20])[Cl:16])[Cl:17])/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[H:19]', inchi_key='UPOQDORCXQJTDF-YIXHJXPBSA-N'), OptimizationResult(type='optimization', record_id='18439709', cmiles='[H:18][c:1]1[c:2]([c:5]([c:7]([c:6]([c:3]1[H:20])[Cl:16])[Cl:17])/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[H:19]', inchi_key='UPOQDORCXQJTDF-YIXHJXPBSA-N'), OptimizationResult(type='optimization', record_id='18439710', cmiles='[H:18][c:1]1[c:2]([c:5]([c:7]([c:6]([c:3]1[H:20])[Cl:16])[Cl:17])/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[H:19]', inchi_key='UPOQDORCXQJTDF-YIXHJXPBSA-N'), OptimizationResult(type='optimization', record_id='18439711', cmiles='[H:18][c:1]1[c:2]([c:5]([c:7]([c:6]([c:3]1[H:20])[Cl:16])[Cl:17])/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[H:19]', inchi_key='UPOQDORCXQJTDF-YIXHJXPBSA-N'), OptimizationResult(type='optimization', record_id='18439712', cmiles='[H:18][c:1]1[c:2]([c:5]([c:7]([c:6]([c:3]1[H:20])[Cl:16])[Cl:17])/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[H:19]', inchi_key='UPOQDORCXQJTDF-YIXHJXPBSA-N'), OptimizationResult(type='optimization', record_id='18439713', cmiles='[H:18][c:1]1[c:2]([c:5]([c:7]([c:6]([c:3]1[H:20])[Cl:16])[Cl:17])/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[H:19]', inchi_key='UPOQDORCXQJTDF-YIXHJXPBSA-N'), OptimizationResult(type='optimization', record_id='18439714', cmiles='[H:21][c:1]1[c:2]([c:4]([c:7]([c:5]([c:3]1[H:23])[H:25])/[N:14]=[N:15]\\\\[c:8]2[c:10]3[n:16]([c:9]([c:6]([c:11](=[O:19])[n:18]3[n:17]([c:12]2=[O:20])[H:31])[H:26])[C:13]([H:27])([H:28])[H:29])[H:30])[H:24])[H:22]', inchi_key='DELDPUNTSBPABY-NXVVXOECSA-N'), OptimizationResult(type='optimization', record_id='18439715', cmiles='[H:21][c:1]1[c:2]([c:4]([c:7]([c:5]([c:3]1[H:23])[H:25])/[N:14]=[N:15]\\\\[c:8]2[c:10]3[n:16]([c:9]([c:6]([c:11](=[O:19])[n:18]3[n:17]([c:12]2=[O:20])[H:31])[H:26])[C:13]([H:27])([H:28])[H:29])[H:30])[H:24])[H:22]', inchi_key='DELDPUNTSBPABY-NXVVXOECSA-N'), OptimizationResult(type='optimization', record_id='18439716', cmiles='[H:14][c:1]1[c:2]([c:4]([n:10][c:5]([c:3]1[H:16])[Cl:13])[C:9]2([C:7]([C:8]2([H:19])[H:20])([H:17])[H:18])[C:6](=[O:11])[O:12][H:21])[H:15]', inchi_key='WUAGPRSQTJSTRA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439717', cmiles='[H:14][c:1]1[c:2]([c:4]([n:10][c:5]([c:3]1[H:16])[Cl:13])[C:9]2([C:7]([C:8]2([H:19])[H:20])([H:17])[H:18])[C:6](=[O:11])[O:12][H:21])[H:15]', inchi_key='WUAGPRSQTJSTRA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439718', cmiles='[H:14][c:1]1[c:2]([c:4]([n:10][c:5]([c:3]1[H:16])[Cl:13])[C:9]2([C:7]([C:8]2([H:19])[H:20])([H:17])[H:18])[C:6](=[O:11])[O:12][H:21])[H:15]', inchi_key='WUAGPRSQTJSTRA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439719', cmiles='[H:14][c:1]1[c:2]([c:4]([n:10][c:5]([c:3]1[H:16])[Cl:13])[C:9]2([C:7]([C:8]2([H:19])[H:20])([H:17])[H:18])[C:6](=[O:11])[O:12][H:21])[H:15]', inchi_key='WUAGPRSQTJSTRA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439720', cmiles='[H:14][c:1]1[c:2]([c:4]([n:10][c:5]([c:3]1[H:16])[Cl:13])[C:9]2([C:7]([C:8]2([H:19])[H:20])([H:17])[H:18])[C:6](=[O:11])[O:12][H:21])[H:15]', inchi_key='WUAGPRSQTJSTRA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439721', cmiles='[H:14][c:1]1[c:2]([c:4]([n:10][c:5]([c:3]1[H:16])[Cl:13])[C:9]2([C:7]([C:8]2([H:19])[H:20])([H:17])[H:18])[C:6](=[O:11])[O:12][H:21])[H:15]', inchi_key='WUAGPRSQTJSTRA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439722', cmiles='[H:14][c:1]1[c:2]([c:4]([n:10][c:5]([c:3]1[H:16])[Cl:13])[C:9]2([C:7]([C:8]2([H:19])[H:20])([H:17])[H:18])[C:6](=[O:11])[O:12][H:21])[H:15]', inchi_key='WUAGPRSQTJSTRA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439723', cmiles='[H:14][c:1]1[c:2]([c:4]([n:10][c:5]([c:3]1[H:16])[Cl:13])[C:9]2([C:7]([C:8]2([H:19])[H:20])([H:17])[H:18])[C:6](=[O:11])[O:12][H:21])[H:15]', inchi_key='WUAGPRSQTJSTRA-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439724', cmiles='[H:14][c:2]1[c:3]([c:7]([c:6]([c:4]([c:5]1[N:8]=[C:1]=[O:11])[H:16])[N+:9](=[O:12])[O-:10])[F:13])[H:15]', inchi_key='KCHOHFPMTUPOJU-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439725', cmiles='[H:21][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:23])[c:7]([c:5]([n:18]2[H:30])[H:25])/[C:12](=[N:17]/[N:19]([H:31])[c:11]3[n:15][c:10]([c:9]([n:14][n:16]3)[C:13]([H:27])([H:28])[H:29])[O:20][H:32])/[H:26])[H:24])[H:22]', inchi_key='CKMGHRJDEKTUAC-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18439726', cmiles='[H:21][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:23])[c:7]([c:5]([n:18]2[H:30])[H:25])/[C:12](=[N:17]/[N:19]([H:31])[c:11]3[n:15][c:10]([c:9]([n:14][n:16]3)[C:13]([H:27])([H:28])[H:29])[O:20][H:32])/[H:26])[H:24])[H:22]', inchi_key='CKMGHRJDEKTUAC-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18439727', cmiles='[H:21][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:23])[c:7]([c:5]([n:18]2[H:30])[H:25])/[C:12](=[N:17]/[N:19]([H:31])[c:11]3[n:15][c:10]([c:9]([n:14][n:16]3)[C:13]([H:27])([H:28])[H:29])[O:20][H:32])/[H:26])[H:24])[H:22]', inchi_key='CKMGHRJDEKTUAC-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18439728', cmiles='[H:21][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:23])[c:7]([c:5]([n:18]2[H:30])[H:25])/[C:12](=[N:17]/[N:19]([H:31])[c:11]3[n:15][c:10]([c:9]([n:14][n:16]3)[C:13]([H:27])([H:28])[H:29])[O:20][H:32])/[H:26])[H:24])[H:22]', inchi_key='CKMGHRJDEKTUAC-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18439729', cmiles='[H:21][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:23])[c:7]([c:5]([n:18]2[H:30])[H:25])/[C:12](=[N:17]/[N:19]([H:31])[c:11]3[n:15][c:10]([c:9]([n:14][n:16]3)[C:13]([H:27])([H:28])[H:29])[O:20][H:32])/[H:26])[H:24])[H:22]', inchi_key='CKMGHRJDEKTUAC-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18439730', cmiles='[H:21][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:23])[c:7]([c:5]([n:18]2[H:30])[H:25])/[C:12](=[N:17]/[N:19]([H:31])[c:11]3[n:15][c:10]([c:9]([n:14][n:16]3)[C:13]([H:27])([H:28])[H:29])[O:20][H:32])/[H:26])[H:24])[H:22]', inchi_key='CKMGHRJDEKTUAC-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18439731', cmiles='[H:21][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:23])[c:7]([c:5]([n:18]2[H:30])[H:25])/[C:12](=[N:17]/[N:19]([H:31])[c:11]3[n:15][c:10]([c:9]([n:14][n:16]3)[C:13]([H:27])([H:28])[H:29])[O:20][H:32])/[H:26])[H:24])[H:22]', inchi_key='CKMGHRJDEKTUAC-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18439732', cmiles='[H:21][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:23])[c:7]([c:5]([n:18]2[H:30])[H:25])/[C:12](=[N:17]/[N:19]([H:31])[c:11]3[n:15][c:10]([c:9]([n:14][n:16]3)[C:13]([H:27])([H:28])[H:29])[O:20][H:32])/[H:26])[H:24])[H:22]', inchi_key='CKMGHRJDEKTUAC-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18439733', cmiles='[H:21][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:23])[c:7]([c:5]([n:18]2[H:30])[H:25])/[C:12](=[N:17]/[N:19]([H:31])[c:11]3[n:15][c:10]([c:9]([n:14][n:16]3)[C:13]([H:27])([H:28])[H:29])[O:20][H:32])/[H:26])[H:24])[H:22]', inchi_key='CKMGHRJDEKTUAC-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18439734', cmiles='[H:21][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:23])[c:7]([c:5]([n:18]2[H:30])[H:25])/[C:12](=[N:17]/[N:19]([H:31])[c:11]3[n:15][c:10]([c:9]([n:14][n:16]3)[C:13]([H:27])([H:28])[H:29])[O:20][H:32])/[H:26])[H:24])[H:22]', inchi_key='CKMGHRJDEKTUAC-VIZOYTHASA-N'), OptimizationResult(type='optimization', record_id='18439735', cmiles='[H:18][c:1]1[c:2]([c:8]([n:12][c:11]([c:7]1[H:24])[O:15][S:17](=[O:13])(=[O:14])[c:10]2[c:5]([c:3]([c:9]([c:4]([c:6]2[H:23])[H:21])[F:16])[H:20])[H:22])[H:25])[H:19]', inchi_key='NSBPBHQYFQBKAQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439736', cmiles='[H:18][c:1]1[c:2]([c:8]([n:12][c:11]([c:7]1[H:24])[O:15][S:17](=[O:13])(=[O:14])[c:10]2[c:5]([c:3]([c:9]([c:4]([c:6]2[H:23])[H:21])[F:16])[H:20])[H:22])[H:25])[H:19]', inchi_key='NSBPBHQYFQBKAQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439737', cmiles='[H:18][c:1]1[c:2]([c:8]([n:12][c:11]([c:7]1[H:24])[O:15][S:17](=[O:13])(=[O:14])[c:10]2[c:5]([c:3]([c:9]([c:4]([c:6]2[H:23])[H:21])[F:16])[H:20])[H:22])[H:25])[H:19]', inchi_key='NSBPBHQYFQBKAQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439738', cmiles='[H:18][c:1]1[c:2]([c:8]([n:12][c:11]([c:7]1[H:24])[O:15][S:17](=[O:13])(=[O:14])[c:10]2[c:5]([c:3]([c:9]([c:4]([c:6]2[H:23])[H:21])[F:16])[H:20])[H:22])[H:25])[H:19]', inchi_key='NSBPBHQYFQBKAQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439783', cmiles='[H:18][c:1]1[c:2]([c:8]([n:12][c:11]([c:7]1[H:24])[O:15][S:17](=[O:13])(=[O:14])[c:10]2[c:5]([c:3]([c:9]([c:4]([c:6]2[H:23])[H:21])[F:16])[H:20])[H:22])[H:25])[H:19]', inchi_key='NSBPBHQYFQBKAQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439784', cmiles='[H:18][c:1]1[c:2]([c:8]([n:12][c:11]([c:7]1[H:24])[O:15][S:17](=[O:13])(=[O:14])[c:10]2[c:5]([c:3]([c:9]([c:4]([c:6]2[H:23])[H:21])[F:16])[H:20])[H:22])[H:25])[H:19]', inchi_key='NSBPBHQYFQBKAQ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439785', cmiles='[H:11][C:4]([H:12])([H:13])[c:2]1[c:1]([c:3]([s:9][n:5]1)[Br:10])[N+:6](=[O:8])[O-:7]', inchi_key='LISJYXUDWOEKBJ-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439786', cmiles='[H:12][C:4](=[C:5]([H:14])[C:7]([H:18])([H:19])[n:9]1[c:3]([c:1]([c:2]([n:8]1)[C:6]([H:15])([H:16])[H:17])[N:10]([H:20])[H:21])[Cl:11])[H:13]', inchi_key='WMYOEDYDCVPGKT-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439798', cmiles='[H:12][C:4](=[C:5]([H:14])[C:7]([H:18])([H:19])[n:9]1[c:3]([c:1]([c:2]([n:8]1)[C:6]([H:15])([H:16])[H:17])[N:10]([H:20])[H:21])[Cl:11])[H:13]', inchi_key='WMYOEDYDCVPGKT-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439799', cmiles='[H:9][C:1]1=[N:5][C:3](=[S:8])[C:4]([N:6]=[C:2]1[F:7])([H:10])[H:11]', inchi_key='UTPALHVSXHPGJE-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439800', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439801', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439802', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439803', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439804', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439805', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439806', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439807', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439808', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439809', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439810', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439811', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439812', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439813', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439814', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439815', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439816', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439817', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439818', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439819', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439820', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439821', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439822', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439823', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439824', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439825', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439826', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439827', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439828', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439829', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439830', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439831', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439832', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439833', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439834', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439835', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439836', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439837', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439906', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439907', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439908', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439909', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439910', cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439911', cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439912', cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439913', cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439914', cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439915', cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439916', cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439917', cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439918', cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439919', cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439920', cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439921', cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439922', cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439923', cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439924', cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439925', cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439926', cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439927', cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439928', cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439929', cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439930', cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439931', cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439932', cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439933', cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439934', cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439935', cmiles='[H:12][c:2]1[c:3]([c:5]([c:7]([c:6]([c:4]1[H:14])[H:16])/[N:10]=[C:8](/[H:17])\\\\[N:11]([H:18])[C:1]#[N:9])[H:15])[H:13]', inchi_key='GDTFNMGXZLJVEN-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439936', cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439937', cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439938', cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439939', cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439940', cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439941', cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439942', cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439943', cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439944', cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439945', cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439946', cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439947', cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439948', cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439949', cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439950', cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439951', cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439952', cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439953', cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439954', cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439955', cmiles='[H:19][C:1]#[C:2][c:11]1[c:5]([c:3]([c:8]([c:14]([c:9]1[H:26])[N:17]([H:31])[C:15](=[O:18])[c:12]2[c:6]([c:4]([c:7]([c:13]([c:10]2[H:27])[C:16]([H:28])([H:29])[H:30])[H:24])[H:21])[H:23])[H:25])[H:20])[H:22]', inchi_key='AGDCGNUUNHQDOD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439956', cmiles='[H:19][C:1]#[C:2][c:11]1[c:5]([c:3]([c:8]([c:14]([c:9]1[H:26])[N:17]([H:31])[C:15](=[O:18])[c:12]2[c:6]([c:4]([c:7]([c:13]([c:10]2[H:27])[C:16]([H:28])([H:29])[H:30])[H:24])[H:21])[H:23])[H:25])[H:20])[H:22]', inchi_key='AGDCGNUUNHQDOD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439969', cmiles='[H:19][C:1]#[C:2][c:11]1[c:5]([c:3]([c:8]([c:14]([c:9]1[H:26])[N:17]([H:31])[C:15](=[O:18])[c:12]2[c:6]([c:4]([c:7]([c:13]([c:10]2[H:27])[C:16]([H:28])([H:29])[H:30])[H:24])[H:21])[H:23])[H:25])[H:20])[H:22]', inchi_key='AGDCGNUUNHQDOD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439970', cmiles='[H:19][C:1]#[C:2][c:11]1[c:5]([c:3]([c:8]([c:14]([c:9]1[H:26])[N:17]([H:31])[C:15](=[O:18])[c:12]2[c:6]([c:4]([c:7]([c:13]([c:10]2[H:27])[C:16]([H:28])([H:29])[H:30])[H:24])[H:21])[H:23])[H:25])[H:20])[H:22]', inchi_key='AGDCGNUUNHQDOD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439971', cmiles='[H:19][C:1]#[C:2][c:11]1[c:5]([c:3]([c:8]([c:14]([c:9]1[H:26])[N:17]([H:31])[C:15](=[O:18])[c:12]2[c:6]([c:4]([c:7]([c:13]([c:10]2[H:27])[C:16]([H:28])([H:29])[H:30])[H:24])[H:21])[H:23])[H:25])[H:20])[H:22]', inchi_key='AGDCGNUUNHQDOD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439972', cmiles='[H:19][C:1]#[C:2][c:11]1[c:5]([c:3]([c:8]([c:14]([c:9]1[H:26])[N:17]([H:31])[C:15](=[O:18])[c:12]2[c:6]([c:4]([c:7]([c:13]([c:10]2[H:27])[C:16]([H:28])([H:29])[H:30])[H:24])[H:21])[H:23])[H:25])[H:20])[H:22]', inchi_key='AGDCGNUUNHQDOD-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439973', cmiles='[H:16][c:2]1[c:3]([c:7]([c:4]([c:6]([c:5]1[C:1]#[N:10])[O:13][C:9]([H:22])([H:23])[C:8]([H:19])([H:20])[H:21])[H:18])[S:14](=[O:11])(=[O:12])[Cl:15])[H:17]', inchi_key='XIZRNNXWVXSAOI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439974', cmiles='[H:16][c:2]1[c:3]([c:7]([c:4]([c:6]([c:5]1[C:1]#[N:10])[O:13][C:9]([H:22])([H:23])[C:8]([H:19])([H:20])[H:21])[H:18])[S:14](=[O:11])(=[O:12])[Cl:15])[H:17]', inchi_key='XIZRNNXWVXSAOI-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439975', cmiles='[H:13][C:3]1([C:1](=[O:8])[N:5]=[C:2]([N:6]1[C:4]([H:15])([H:16])[H:17])[N:7]([H:18])[P:10](=[O:9])([Cl:11])[Cl:12])[H:14]', inchi_key='LLAFVXRGNOJWJX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439976', cmiles='[H:13][C:3]1([C:1](=[O:8])[N:5]=[C:2]([N:6]1[C:4]([H:15])([H:16])[H:17])[N:7]([H:18])[P:10](=[O:9])([Cl:11])[Cl:12])[H:14]', inchi_key='LLAFVXRGNOJWJX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439977', cmiles='[H:13][C:3]1([C:1](=[O:8])[N:5]=[C:2]([N:6]1[C:4]([H:15])([H:16])[H:17])[N:7]([H:18])[P:10](=[O:9])([Cl:11])[Cl:12])[H:14]', inchi_key='LLAFVXRGNOJWJX-UHFFFAOYSA-N'), OptimizationResult(type='optimization', record_id='18439978', cmiles='[H:13][C:3]1([C:1](=[O:8])[N:5]=[C:2]([N:6]1[C:4]([H:15])([H:16])[H:17])[N:7]([H:18])[P:10](=[O:9])([Cl:11])[Cl:12])[H:14]', inchi_key='LLAFVXRGNOJWJX-UHFFFAOYSA-N')]} provenance={}\n", - "entries={'https://api.qcarchive.molssi.org:443/': [TorsionDriveResult(type='torsion', record_id='21272352', cmiles='[H:13][c:1]1[c:2]([c:7]([n:12][c:10]([c:5]1[H:17])[c:9]2[c:4]([c:3]([c:6]([n:11][c:8]2[H:20])[H:18])[H:15])[H:16])[H:19])[H:14]', inchi_key='VEKIYFGCEAJDDT-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272353', cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[N:11]2[C:9](=[C:7]([C:8](=[C:10]2[H:20])[H:18])[H:17])[H:19])[H:15])[H:13]', inchi_key='GEZGAZKEOUKLBR-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272354', cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[N:11]2[C:8](=[C:7]([C:9](=[N:10]2)[H:19])[H:17])[H:18])[H:15])[H:13]', inchi_key='WITMXBRCQWOZPX-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272355', cmiles='[H:13][c:1]1[c:2]([c:4]([c:8]([c:5]([c:3]1[H:15])[H:17])[c:9]2[n:11][c:6]([n:10][c:7]([n:12]2)[H:19])[H:18])[H:16])[H:14]', inchi_key='RXELBMYKBFKHSM-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272356', cmiles='[H:12][c:1]1[c:2]([n:9][c:4]([n:10][c:3]1[H:14])[C:8]2=[C:7]([O:11][C:6](=[C:5]2[H:15])[H:16])[H:17])[H:13]', inchi_key='HJYDEDBYVGBWIJ-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272357', cmiles='[H:13][c:1]1[c:3]([n:9][c:7]([n:10][c:4]1[H:16])[c:8]2[n:11][c:5]([c:2]([c:6]([n:12]2)[H:18])[H:14])[H:17])[H:15]', inchi_key='HKOAFLAGUQUJQG-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272358', cmiles='[H:12][c:1]1[c:2]([n:9][c:4]([n:10][c:3]1[H:14])[C:8]2=[C:6]([C:5](=[C:7]([S:11]2)[H:17])[H:15])[H:16])[H:13]', inchi_key='ROZONHXKGSVJFN-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272359', cmiles='[H:12][c:1]1[c:2]([n:9][c:4]([n:10][c:3]1[H:14])[C:8]2=[C:6]([C:5](=[C:7]([N:11]2[H:18])[H:17])[H:15])[H:16])[H:13]', inchi_key='BAJCRPRPWGNRKM-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272360', cmiles='[H:12][c:1]1[c:2]([n:9][c:4]([n:10][c:3]1[H:14])[C:8]2=[C:6]([C:5](=[C:7]([O:11]2)[H:17])[H:15])[H:16])[H:13]', inchi_key='LKQWUJWBYVAURT-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272361', cmiles='[H:13][C:1]1=[C:2]([C:8](=[O:12])[N:11]([C:6](=[C:3]1[H:15])[C:7]2=[N:9][C:4](=[C:5]([N:10]2[H:18])[H:17])[H:16])[H:19])[H:14]', inchi_key='ZKHASKWVHRESCJ-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272362', cmiles='[H:14][C:1]1=[C:2]([C:9](=[O:13])[N:11]([C:7](=[C:4]1[H:17])[C:8]2=[C:5]([C:3](=[C:6]([N:12]2[C:10]([H:20])([H:21])[H:22])[H:19])[H:16])[H:18])[H:23])[H:15]', inchi_key='HRRCFWLRKUBONR-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272363', cmiles='[H:12][c:1]1[c:2]([n:9][c:4]([n:10][c:3]1[H:14])[C:8]2=[C:7]([S:11][C:6](=[C:5]2[H:15])[H:16])[H:17])[H:13]', inchi_key='JSZNHWCHEOFXAY-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272364', cmiles='[H:16][c:1]1[c:2]([c:6]([c:10]([c:7]([c:3]1[H:18])[H:22])[C:14]2=[C:13]([N:15]([c:12]3[c:11]2[c:8]([c:4]([c:5]([c:9]3[H:24])[H:20])[H:19])[H:23])[H:26])[H:25])[H:21])[H:17]', inchi_key='XZNGTBLWFCRXKR-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272365', cmiles='[H:16][c:1]1[c:2]([c:6]([c:10]([c:7]([c:3]1[H:18])[H:22])[C:13]2=[N:14][c:11]3[c:8]([c:4]([c:5]([c:9]([c:12]3[N:15]2[H:25])[H:24])[H:20])[H:19])[H:23])[H:21])[H:17]', inchi_key='DWYHDSLIWMUSOO-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272366', cmiles='[H:13][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:15])[H:17])[C:10]2=[C:8]([C:7](=[C:9]([N:12]2[C:11]([H:21])([H:22])[H:23])[H:20])[H:18])[H:19])[H:16])[H:14]', inchi_key='RLAVWVJZAAVVPL-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272367', cmiles='[H:16][c:1]1[c:2]([c:8]2[c:6]([c:3]([c:7]1[C:12]3=[C:10]([C:9](=[C:11]([O:15]3)[H:23])[H:21])[H:22])[H:18])[c:4]([n:13][c:5]([n:14]2)[H:20])[H:19])[H:17]', inchi_key='VQDKQTXZOFYKGJ-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272368', cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:9]2=[N:10][C:7](=[C:8]([N:11]2[H:19])[H:18])[H:17])[H:15])[H:13]', inchi_key='ZCUJYXPAKHMBAZ-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272369', cmiles='[H:13][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:15])[H:17])[C:7]2=[N:9][O:12][C:8](=[N+:11]2[H:19])[N-:10][H:18])[H:16])[H:14]', inchi_key='DPBVBPRDZHCGNU-UHFFFAOYSA-O'), TorsionDriveResult(type='torsion', record_id='21272370', cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:8]2=[N:10][N:11]([C:7](=[N:9]2)[H:17])[H:18])[H:15])[H:13]', inchi_key='NYMLZIFRPNYAHS-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272371', cmiles='[H:16][c:1]1[c:2]([c:6]([c:10]([c:7]([c:3]1[H:18])[H:22])[C:13]2=[C:12]([n+:14]3[c:9]([c:5]([c:4]([c:8]([c:11]3[N:15]2[H:26])[H:23])[H:19])[H:20])[H:24])[H:25])[H:21])[H:17]', inchi_key='KDHWCFCNNGUJCP-UHFFFAOYSA-O'), TorsionDriveResult(type='torsion', record_id='21272372', cmiles='[H:13][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:15])[H:17])[N:11]2[C:9](=[O:12])[C:7](=[C:8]([N:10]2[H:20])[H:19])[H:18])[H:16])[H:14]', inchi_key='ILPGQKHPPSSCBS-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272373', cmiles='[H:13][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:15])[H:17])[N:11]2[C:7](=[N:9][N:10]([C:8]2=[O:12])[H:19])[H:18])[H:16])[H:14]', inchi_key='UYVVGXZLFHZTKT-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272374', cmiles='[H:16][c:1]1[c:2]([c:6]([c:10]([c:7]([c:3]1[H:18])[H:22])[C:14]2=[C:13]([c:11]3[c:8]([c:4]([c:5]([c:9]([c:12]3[S:15]2)[H:24])[H:20])[H:19])[H:23])[H:25])[H:21])[H:17]', inchi_key='LBMHPHUSGIEGHJ-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272375', cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:8]2=[N:10][C:7](=[N:9][N:11]2[H:18])[H:17])[H:15])[H:13]', inchi_key='NYMLZIFRPNYAHS-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272376', cmiles='[H:16][c:1]1[c:2]([c:4]([c:8]([c:5]([c:3]1[H:18])[H:20])[c:9]2[c:6]([c:7]([n:13][c:10]3[n+:14]2[N:15]([C:12](=[C:11]3[H:23])[H:24])[H:25])[H:22])[H:21])[H:19])[H:17]', inchi_key='ADXNTBSHXKKTLU-UHFFFAOYSA-O'), TorsionDriveResult(type='torsion', record_id='21272377', cmiles='[H:12][c:1]1[c:2]([c:5]([c:4]([n:9][c:3]1[H:14])[H:15])[C:8]2=[C:6]([N:11]([C:7](=[N:10]2)[H:17])[H:18])[H:16])[H:13]', inchi_key='YFOKBFRTGLSZLU-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272378', cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:9]2=[C:7]([O:11][C:8](=[N:10]2)[H:18])[H:17])[H:15])[H:13]', inchi_key='NTFMLYSGIKHECT-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272379', cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:9]2=[C:7]([C:8](=[N:10][N:11]2[H:19])[H:18])[H:17])[H:15])[H:13]', inchi_key='OEDUIFSDODUDRK-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272380', cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:7]2=[N:8][N:9]=[N:10][N:11]2[H:17])[H:15])[H:13]', inchi_key='MARUHZGHZWCEQU-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272381', cmiles='[H:16][c:1]1[c:2]([c:4]([c:8]([c:5]([c:3]1[H:18])[H:20])[c:9]2[c:6]([c:10]3[c:11]([n:14][c:7]2[H:22])[N:15]([C:13](=[C:12]3[H:23])[H:24])[H:25])[H:21])[H:19])[H:17]', inchi_key='HJJLFNJCRBRHSS-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272382', cmiles='[H:12][c:1]1[c:2]([c:5]([c:4]([n:9][c:3]1[H:14])[H:15])[C:8]2=[C:6]([N:11]([N:10]=[C:7]2[H:17])[H:18])[H:16])[H:13]', inchi_key='KFDSXKNTZIGCHU-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272383', cmiles='[H:15][c:1]1[n:10][c:3]([c:2]2[c:4]([n:11]1)[N:13]([C:6](=[C:5]2[H:16])[H:17])[H:20])[C:9]3=[C:7]([N:14]([N:12]=[C:8]3[H:19])[H:21])[H:18]', inchi_key='FKZDJXVOWLWXHB-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272384', cmiles='[H:17][c:1]1[c:3]([c:7]([c:13]([c:8]([c:4]1[H:20])[H:24])[c:14]2[c:10]([c:11]([n:16][c:15]3[c:12]2[c:6]([c:2]([c:5]([c:9]3[H:25])[H:21])[H:18])[H:22])[H:27])[H:26])[H:23])[H:19]', inchi_key='LOCUXGFHUYBUHF-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272385', cmiles='[H:12][c:1]1[c:2]([n:8][c:4]([n:9][c:3]1[H:14])[N:11]2[C:6](=[C:5]([C:7](=[N:10]2)[H:17])[H:15])[H:16])[H:13]', inchi_key='GDMBLTYGBYSZOC-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272386', cmiles='[H:18][c:1]1[c:2]([c:6]([c:10]([c:7]([c:3]1[H:20])[H:24])[C:14]2=[C:13]([O:17][c:12]3[c:9]([c:5]([c:4]([c:8]([c:11]3[C:15]2=[O:16])[H:25])[H:21])[H:22])[H:26])[H:27])[H:23])[H:19]', inchi_key='GOMNOOKGLZYEJT-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272387', cmiles='[H:13][c:1]1[c:3]([c:7]([c:11]([c:8]([c:4]1[H:16])[H:20])[c:12]2[c:9]([c:5]([c:2]([c:6]([c:10]2[H:22])[H:18])[H:14])[H:17])[H:21])[H:19])[H:15]', inchi_key='ZUOUZKKEUPVFJK-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272388', cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:9]2=[C:7]([N:11]([N:10]=[C:8]2[H:18])[H:19])[H:17])[H:15])[H:13]', inchi_key='GPGKNEKFDGOXPO-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272389', cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:9]2=[N:10][O:11][C:8](=[C:7]2[H:17])[H:18])[H:15])[H:13]', inchi_key='ZBRDJMFLJXFIGJ-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272390', cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:9]2=[C:7]([O:11][N:10]=[C:8]2[H:18])[H:17])[H:15])[H:13]', inchi_key='KEVAZWIBJQZOHC-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272391', cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[N:11]2[C:8](=[C:7]([N:10]=[C:9]2[H:19])[H:17])[H:18])[H:15])[H:13]', inchi_key='SEULWJSKCVACTH-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272392', cmiles='[H:18][c:1]1[c:2]([c:6]([c:10]([c:7]([c:3]1[H:20])[H:24])[N:16]2[c:11]3[c:9]([c:5]([c:4]([c:8]([n:15]3)[H:25])[H:21])[H:22])[C:14](=[O:17])[C:12](=[C:13]2[H:27])[H:26])[H:23])[H:19]', inchi_key='MABDLFIONGYNAA-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272393', cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:19])[H:21])[C:8]2=[N:13][C:9]3=[C:10]([C:11](=[O:16])[N:14]2[H:23])[N:15]([N:12]=[C:7]3[H:22])[H:24])[H:20])[H:18]', inchi_key='JOMNBJVRXSVEDC-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272394', cmiles='[H:19][c:1]1[c:2]([c:6]([c:11]2[c:10]([c:4]1[H:22])[N:16]=[C:14]([N:18]2[H:28])[c:8]3[c:3]([c:5]([c:9]4[c:12]([c:7]3[H:25])[N:17]([C:13](=[N:15]4)[H:26])[H:27])[H:23])[H:21])[H:24])[H:20]', inchi_key='ILZVMRNIDNNCGW-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272395', cmiles='[H:13][c:1]1[c:2]([c:4]([c:9]([c:5]([c:3]1[H:15])[H:17])[c:10]2[n:11][c:7]([c:6]([c:8]([n:12]2)[H:20])[H:18])[H:19])[H:16])[H:14]', inchi_key='OXPDQFOKSZYEMJ-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272396', cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:9]2=[C:7]([C:8](=[N:10][O:11]2)[H:18])[H:17])[H:15])[H:13]', inchi_key='BXQDLEHCXQQSCH-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272397', cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:10]2=[C:9]([N:11]([C:8](=[C:7]2[H:17])[H:18])[H:20])[H:19])[H:15])[H:13]', inchi_key='LJDRAKFYYGCAQC-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272398', cmiles='[H:14][c:1]1[c:2]([c:4]([n:11][c:5]([c:3]1[H:16])[C:9]2=[C:8]([N:12]([C:10](=[O:13])[C:7](=[C:6]2[H:18])[H:19])[H:21])[H:20])[H:17])[H:15]', inchi_key='NHWKTZWOSIVHOL-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272399', cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:9]2=[C:7]([N:10]=[C:8]([O:11]2)[H:18])[H:17])[H:15])[H:13]', inchi_key='YPYPBEGIASEWKA-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272400', cmiles='[H:17][c:1]1[c:2]([c:4]([c:9]([c:5]([c:3]1[H:19])[H:21])[c:11]2[c:7]([n:14][c:12]3[c:10]([n:16]2)[c:6]([n:13][c:8]([n:15]3)[H:24])[H:22])[H:23])[H:20])[H:18]', inchi_key='LLSMNKXJGLPMIW-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272401', cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:10]2=[C:9]([O:11][C:8](=[C:7]2[H:17])[H:18])[H:19])[H:15])[H:13]', inchi_key='BNANPEQZOWHZKY-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272402', cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:19])[H:21])[C:9]2=[N+:15]([C:11](=[O:16])[C:10]3=[C:7]([N:12]=[C:8]([N:14]3[N:13]2[H:24])[H:23])[H:22])[H:25])[H:20])[H:18]', inchi_key='DWRNPVJSDLLVPN-UHFFFAOYSA-O'), TorsionDriveResult(type='torsion', record_id='21272403', cmiles='[H:18][c:1]1[c:3]([c:7]([c:11]([c:8]([c:4]1[H:21])[H:25])[N:16]2[c:12]3[c:9]([c:5]([c:2]([c:6]([c:10]3[C:15](=[O:17])[C:13](=[C:14]2[H:28])[H:27])[H:23])[H:19])[H:22])[H:26])[H:24])[H:20]', inchi_key='NAHYSCOZQVJEHU-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272404', cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:8]2=[N:10][O:11][C:7](=[N:9]2)[H:17])[H:15])[H:13]', inchi_key='JJBDWBUEPCGFMN-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272405', cmiles='[H:13][c:1]1[c:2]([c:8]([c:6]([n:10][c:4]1[H:16])[H:18])[c:9]2[c:3]([c:5]([n:11][c:7]([n:12]2)[H:19])[H:17])[H:15])[H:14]', inchi_key='PSXJPOTVCKWHGZ-UHFFFAOYSA-N'), TorsionDriveResult(type='torsion', record_id='21272406', 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cmiles='[H:8][C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:3]([H:12])([H:13])[C:2]([H:9])([H:10])[H:11]', inchi_key='NMJJFJNHVMGPGM-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651751, cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[O:9][C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='DURPTKYDGMDSBL-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651819, cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[O:9][C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='DURPTKYDGMDSBL-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651717, cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[O:9][C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='DURPTKYDGMDSBL-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651771, cmiles='[H:5]/[C:1](=[C:2](/[H:6])\\\\[C:4]([H:10])([H:11])[H:12])/[C:3]([H:7])([H:8])[H:9]', inchi_key='IAQRGUVFOMOMEM-ONEGZZNKNA-N'), BasicResult(type='basic', record_id=32651804, cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[O:9][C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='DURPTKYDGMDSBL-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651844, cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14]', inchi_key='DKPFZGUDAPQIHT-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651734, cmiles='[H:7][C:1]1([C:2]([C:4]([C:6]([C:5]([C:3]1([H:11])[H:12])([H:15])[H:16])([H:17])[H:18])([H:13])[H:14])([H:9])[H:10])[H:8]', inchi_key='XDTMQSROBMDMFD-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651694, cmiles='[H:6][C:1]1([C:2]([C:4]([O:5][C:3]1([H:10])[H:11])([H:12])[H:13])([H:8])[H:9])[H:7]', inchi_key='WYURNTSHIVDZCO-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651741, cmiles='[H:7][C:1]1([C:2]([C:4]([O:6][C:5]([C:3]1([H:11])[H:12])([H:15])[H:16])([H:13])[H:14])([H:9])[H:10])[H:8]', inchi_key='DHXVGJBLRPWPCS-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651764, cmiles='[H:6][C:1]1([C:2]([C:4]([C:5]([C:3]1([H:10])[H:11])([H:14])[H:15])([H:12])[H:13])([H:8])[H:9])[H:7]', inchi_key='RGSFGYAAUTVSQA-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651861, cmiles='[H:7][C:1]1([C:2]([O:6][C:4]([C:3]([O:5]1)([H:11])[H:12])([H:13])[H:14])([H:9])[H:10])[H:8]', inchi_key='RYHBNJHYFVUHQT-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651790, cmiles='[H:7][C:3]([H:8])([H:9])[C:1](=[O:5])[C:2](=[O:6])[C:4]([H:10])([H:11])[H:12]', inchi_key='QSJXEFYPDANLFS-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651854, cmiles='[H:5][C:2]([H:6])([H:7])[C:1](=[O:4])[C:3]([H:8])([H:9])[H:10]', inchi_key='CSCPPACGZOOCGX-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651791, cmiles='[H:11][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:13])[H:15])[O:10][C:7](=[O:9])[C:8]([H:16])([H:17])[H:18])[H:14])[H:12]', inchi_key='IPBVNPXQWQGGJP-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651733, cmiles='[H:10][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:12])[H:14])[C:7](=[O:9])[C:8]([H:15])([H:16])[H:17])[H:13])[H:11]', inchi_key='KWOLFJPFCHCOCG-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651818, cmiles='[H:11][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:13])[C:7](=[O:9])[C:8]([H:15])([H:16])[H:17])[O:10][H:18])[H:14])[H:12]', inchi_key='JECYUBVRTQDVAT-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651692, cmiles='[H:6][C:1]([H:7])([H:8])[C:4]([C:2]([H:9])([H:10])[H:11])([C:3]([H:12])([H:13])[H:14])[O:5][H:15]', inchi_key='DKGAVHZHDRPRBM-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651704, cmiles='[H:11][C:3]([H:12])([H:13])[C:7]([H:23])([C:1](=[O:9])[C:2](=[O:10])[C:8]([H:24])([C:5]([H:17])([H:18])[H:19])[C:6]([H:20])([H:21])[H:22])[C:4]([H:14])([H:15])[H:16]', inchi_key='BANWXFSXYBCSAT-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651848, cmiles='[H:11][C:3]([H:12])([H:13])[C:7]([H:23])([C:1](=[O:9])[C:2](=[O:10])[C:8]([H:24])([C:5]([H:17])([H:18])[H:19])[C:6]([H:20])([H:21])[H:22])[C:4]([H:14])([H:15])[H:16]', inchi_key='BANWXFSXYBCSAT-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651755, cmiles='[H:11][C:3]([H:12])([H:13])[C:7]([H:23])([C:1](=[O:9])[C:2](=[O:10])[C:8]([H:24])([C:5]([H:17])([H:18])[H:19])[C:6]([H:20])([H:21])[H:22])[C:4]([H:14])([H:15])[H:16]', inchi_key='BANWXFSXYBCSAT-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651720, cmiles='[H:11][C:3]([H:12])([H:13])[C:7]([H:23])([C:1](=[O:9])[C:2](=[O:10])[C:8]([H:24])([C:5]([H:17])([H:18])[H:19])[C:6]([H:20])([H:21])[H:22])[C:4]([H:14])([H:15])[H:16]', inchi_key='BANWXFSXYBCSAT-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651715, cmiles='[H:11][C:3]([H:12])([H:13])[C:7]([H:23])([C:1](=[O:9])[C:2](=[O:10])[C:8]([H:24])([C:5]([H:17])([H:18])[H:19])[C:6]([H:20])([H:21])[H:22])[C:4]([H:14])([H:15])[H:16]', inchi_key='BANWXFSXYBCSAT-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651882, cmiles='[H:9][C:3]([H:10])([H:11])[C:1](=[O:7])[C:2](=[O:8])[C:6]([H:18])([C:4]([H:12])([H:13])[H:14])[C:5]([H:15])([H:16])[H:17]', inchi_key='JENYBWHRLYZSSZ-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651763, cmiles='[H:9][C:3]([H:10])([H:11])[C:1](=[O:7])[C:2](=[O:8])[C:6]([H:18])([C:4]([H:12])([H:13])[H:14])[C:5]([H:15])([H:16])[H:17]', inchi_key='JENYBWHRLYZSSZ-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651765, cmiles='[H:9][C:3]([H:10])([H:11])[C:1](=[O:7])[C:2](=[O:8])[C:6]([H:18])([C:4]([H:12])([H:13])[H:14])[C:5]([H:15])([H:16])[H:17]', inchi_key='JENYBWHRLYZSSZ-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651778, cmiles='[H:7][C:2]([H:8])([H:9])[C:1](=[O:6])[C:5]([H:16])([C:3]([H:10])([H:11])[H:12])[C:4]([H:13])([H:14])[H:15]', inchi_key='SYBYTAAJFKOIEJ-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651887, cmiles='[H:8][C:2]([H:9])([H:10])[C:1](=[O:7])[C:5]([H:17])([H:18])[C:6]([H:19])([C:3]([H:11])([H:12])[H:13])[C:4]([H:14])([H:15])[H:16]', inchi_key='NTIZESTWPVYFNL-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651758, cmiles='[H:9][C:1]([H:10])([H:11])[C:7]([H:26])([C:2]([H:12])([H:13])[H:14])[C:6]([H:24])([H:25])[C:8]([C:3]([H:15])([H:16])[H:17])([C:4]([H:18])([H:19])[H:20])[C:5]([H:21])([H:22])[H:23]', inchi_key='NHTMVDHEPJAVLT-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651827, cmiles='[H:6][C:1]([H:7])([H:8])[C:4]([H:14])([C:2]([H:9])([H:10])[H:11])[C:3]([H:12])([H:13])[O:5][H:15]', inchi_key='ZXEKIIBDNHEJCQ-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651757, cmiles='[H:5][C:1]([H:6])([H:7])[C:3]([H:11])([C:2]([H:8])([H:9])[H:10])[O:4][H:12]', inchi_key='KFZMGEQAYNKOFK-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651811, cmiles='[H:8][C:1]([H:9])([H:10])[C:5]([H:20])([C:2]([H:11])([H:12])[H:13])[O:7][C:6]([H:21])([C:3]([H:14])([H:15])[H:16])[C:4]([H:17])([H:18])[H:19]', inchi_key='ZAFNJMIOTHYJRJ-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651890, cmiles='[H:8]/[C:1](=[C:2](\\\\[H:9])/[C:5]([H:15])([H:16])[C:6]([H:17])([H:18])[O:7][H:19])/[C:4]([H:13])([H:14])[C:3]([H:10])([H:11])[H:12]', inchi_key='UFLHIIWVXFIJGU-ARJAWSKDNA-N'), BasicResult(type='basic', record_id=32651872, cmiles='[H:8]/[C:1](=[C:2](\\\\[H:9])/[C:5]([H:15])([H:16])[C:6]([H:17])([H:18])[O:7][H:19])/[C:4]([H:13])([H:14])[C:3]([H:10])([H:11])[H:12]', inchi_key='UFLHIIWVXFIJGU-ARJAWSKDNA-N'), BasicResult(type='basic', record_id=32651865, cmiles='[H:8]/[C:1](=[C:2](\\\\[H:9])/[C:5]([H:15])([H:16])[C:6]([H:17])([H:18])[O:7][H:19])/[C:4]([H:13])([H:14])[C:3]([H:10])([H:11])[H:12]', inchi_key='UFLHIIWVXFIJGU-ARJAWSKDNA-N'), BasicResult(type='basic', record_id=32651789, cmiles='[H:8]/[C:1](=[C:2](\\\\[H:9])/[C:5]([H:15])([H:16])[C:6]([H:17])([H:18])[O:7][H:19])/[C:4]([H:13])([H:14])[C:3]([H:10])([H:11])[H:12]', inchi_key='UFLHIIWVXFIJGU-ARJAWSKDNA-N'), BasicResult(type='basic', record_id=32651776, cmiles='[H:8]/[C:1](=[C:2](\\\\[H:9])/[C:5]([H:15])([H:16])[C:6]([H:17])([H:18])[O:7][H:19])/[C:4]([H:13])([H:14])[C:3]([H:10])([H:11])[H:12]', inchi_key='UFLHIIWVXFIJGU-ARJAWSKDNA-N'), BasicResult(type='basic', record_id=32651873, cmiles='[H:11][C:1]1=[C:2]([C:6]([C:7]([C@@:8]([C:5]1([H:14])[H:15])([H:20])[C:4](=[C:3]([H:12])[H:13])[C:10]([H:24])([H:25])[H:26])([H:18])[H:19])([H:16])[H:17])[C:9]([H:21])([H:22])[H:23]', inchi_key='XMGQYMWWDOXHJM-JTQLQIEINA-N'), BasicResult(type='basic', record_id=32651866, cmiles='[H:8][C:1]1([C:2]([C:4]([C:6]([C:5]([C:3]1([H:12])[H:13])([H:16])[H:17])([H:18])[C:7]([H:19])([H:20])[H:21])([H:14])[H:15])([H:10])[H:11])[H:9]', inchi_key='UAEPNZWRGJTJPN-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651773, cmiles='[H:6][C:1](=[C:2]([C:4]([H:10])([H:11])[H:12])[C:5]([H:13])([H:14])[H:15])[C:3]([H:7])([H:8])[H:9]', inchi_key='BKOOMYPCSUNDGP-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651862, cmiles='[H:10][C:3]([H:11])([H:12])[C:6]([H:19])([H:20])[C:1](=[O:8])[C:2](=[O:9])[C:7]([H:21])([C:4]([H:13])([H:14])[H:15])[C:5]([H:16])([H:17])[H:18]', inchi_key='VYDFLMCRLHTTEX-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651857, cmiles='[H:10][C:3]([H:11])([H:12])[C:6]([H:19])([H:20])[C:1](=[O:8])[C:2](=[O:9])[C:7]([H:21])([C:4]([H:13])([H:14])[H:15])[C:5]([H:16])([H:17])[H:18]', inchi_key='VYDFLMCRLHTTEX-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651893, cmiles='[H:10][C:3]([H:11])([H:12])[C:6]([H:19])([H:20])[C:1](=[O:8])[C:2](=[O:9])[C:7]([H:21])([C:4]([H:13])([H:14])[H:15])[C:5]([H:16])([H:17])[H:18]', inchi_key='VYDFLMCRLHTTEX-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651784, cmiles='[H:10][C:3]([H:11])([H:12])[C:6]([H:19])([H:20])[C:1](=[O:8])[C:2](=[O:9])[C:7]([H:21])([C:4]([H:13])([H:14])[H:15])[C:5]([H:16])([H:17])[H:18]', inchi_key='VYDFLMCRLHTTEX-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651700, cmiles='[H:10][C:3]([H:11])([H:12])[C:6]([H:19])([H:20])[C:1](=[O:8])[C:2](=[O:9])[C:7]([H:21])([C:4]([H:13])([H:14])[H:15])[C:5]([H:16])([H:17])[H:18]', inchi_key='VYDFLMCRLHTTEX-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651901, cmiles='[H:8][C:3]([H:9])([H:10])[C:1](=[O:6])[C:2](=[O:7])[C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]', inchi_key='TZMFJUDUGYTVRY-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651904, cmiles='[H:8][C:3]([H:9])([H:10])[C:1](=[O:6])[C:2](=[O:7])[C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]', inchi_key='TZMFJUDUGYTVRY-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651894, cmiles='[H:8][C:3]([H:9])([H:10])[C:1](=[O:6])[C:2](=[O:7])[C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]', inchi_key='TZMFJUDUGYTVRY-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651777, cmiles='[H:6][C:2]([H:7])([H:8])[C:1](=[O:5])[C:4]([H:12])([H:13])[C:3]([H:9])([H:10])[H:11]', inchi_key='ZWEHNKRNPOVVGH-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651806, cmiles='[H:7][C:2]([H:8])([H:9])[C:4]([H:13])([H:14])[C:1](=[O:6])[C:5]([H:15])([H:16])[C:3]([H:10])([H:11])[H:12]', inchi_key='FDPIMTJIUBPUKL-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651885, cmiles='[H:7][C:2]([H:8])([H:9])[C:4]([H:13])([H:14])[C:1](=[O:5])[O:6][C:3]([H:10])([H:11])[H:12]', inchi_key='RJUFJBKOKNCXHH-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651785, cmiles='[H:7][C:1]([H:8])([H:9])[C:4]([H:16])([H:17])[C:5]([C:2]([H:10])([H:11])[H:12])([C:3]([H:13])([H:14])[H:15])[O:6][H:18]', inchi_key='MSXVEPNJUHWQHW-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651740, cmiles='[H:7][C:2]([H:8])([H:9])[C:1](=[O:6])[C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[C:3]([H:10])([H:11])[H:12]', inchi_key='XNLICIUVMPYHGG-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651701, cmiles='[H:8][C:2]([H:9])([H:10])[C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:1](=[O:6])[O:7][C:3]([H:11])([H:12])[H:13]', inchi_key='UUIQMZJEGPQKFD-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651874, cmiles='[H:9][C:2]([H:10])([H:11])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:3]([H:12])([H:13])[H:14]', inchi_key='HNBDRPTVWVGKBR-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651737, cmiles='[H:9][C:2]([H:10])([H:11])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:3]([H:12])([H:13])[H:14]', inchi_key='HNBDRPTVWVGKBR-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651896, cmiles='[H:9][C:2]([H:10])([H:11])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:3]([H:12])([H:13])[H:14]', inchi_key='HNBDRPTVWVGKBR-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651746, cmiles='[H:9][C:2]([H:10])([H:11])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:3]([H:12])([H:13])[H:14]', inchi_key='HNBDRPTVWVGKBR-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651795, cmiles='[H:6][C:1]([H:7])([H:8])[C:3]([H:12])([H:13])[C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:2]([H:9])([H:10])[H:11]', inchi_key='OFBQJSOFQDEBGM-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651851, cmiles='[H:7][C:1](=[C:2]([H:9])[C:4]([H:13])([H:14])[C:6]([H:17])([H:18])[C:5]([H:15])([H:16])[C:3]([H:10])([H:11])[H:12])[H:8]', inchi_key='LIKMAJRDDDTEIG-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651870, cmiles='[H:7][C:1](=[C:2]([H:9])[C:4]([H:13])([H:14])[C:6]([H:17])([H:18])[C:5]([H:15])([H:16])[C:3]([H:10])([H:11])[H:12])[H:8]', inchi_key='LIKMAJRDDDTEIG-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651738, cmiles='[H:18][C@:5]12[C:4]([C@:6]([C:1](=[O:11])[C:7]1([C:9]([H:22])([H:23])[H:24])[C:10]([H:25])([H:26])[H:27])([C:3]([C:2]2([H:12])[H:13])([H:14])[H:15])[C:8]([H:19])([H:20])[H:21])([H:16])[H:17]', inchi_key='LHXDLQBQYFFVNW-OIBJUYFYNA-N'), BasicResult(type='basic', record_id=32651759, cmiles='[H:11][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:13])[C:7](=[O:10])[C:9]([H:18])([H:19])[H:20])[C:8]([H:15])([H:16])[H:17])[H:14])[H:12]', inchi_key='YXWWHNCQZBVZPV-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651724, cmiles='[H:10][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:12])[H:14])[C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[O:9][H:19])[H:13])[H:11]', inchi_key='WRMNZCZEMHIOCP-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651742, cmiles='[H:10][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:12])[H:14])[C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[O:9][H:19])[H:13])[H:11]', inchi_key='WRMNZCZEMHIOCP-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651729, cmiles='[H:8][C:2]([H:9])([H:10])[C:1](=[O:7])[C:4]([H:14])([H:15])[C:6]([H:18])([H:19])[C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='QQZOPKMRPOGIEB-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651839, cmiles='[H:8][C:2]([H:9])([H:10])[C:1](=[O:7])[C:4]([H:14])([H:15])[C:6]([H:18])([H:19])[C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='QQZOPKMRPOGIEB-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651774, cmiles='[H:8][C:2]([H:9])([H:10])[C:1](=[O:7])[C:4]([H:14])([H:15])[C:6]([H:18])([H:19])[C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='QQZOPKMRPOGIEB-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651728, cmiles='[H:9][C:2]([H:10])([H:11])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:3]([H:12])([H:13])[H:14]', inchi_key='HNBDRPTVWVGKBR-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651723, cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:3]([H:13])([H:14])[H:15]', inchi_key='ICMAFTSLXCXHRK-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651726, cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:3]([H:13])([H:14])[H:15]', inchi_key='ICMAFTSLXCXHRK-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651761, cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:3]([H:13])([H:14])[H:15]', inchi_key='ICMAFTSLXCXHRK-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651703, cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:3]([H:13])([H:14])[H:15]', inchi_key='ICMAFTSLXCXHRK-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651812, cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:3]([H:13])([H:14])[H:15]', inchi_key='ICMAFTSLXCXHRK-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651797, cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:8])[C:4]([H:15])([H:16])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='CATSNJVOTSVZJV-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651725, cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:8])[C:4]([H:15])([H:16])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='CATSNJVOTSVZJV-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651745, cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:8])[C:4]([H:15])([H:16])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='CATSNJVOTSVZJV-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651719, cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:8])[C:4]([H:15])([H:16])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='CATSNJVOTSVZJV-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651739, cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:8])[C:4]([H:15])([H:16])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='CATSNJVOTSVZJV-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651877, cmiles='[H:7][C:1]([H:8])([H:9])[C:3]([H:13])([H:14])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:4]([H:15])([H:16])[C:2]([H:10])([H:11])[H:12]', inchi_key='VLKZOEOYAKHREP-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651852, cmiles='[H:8][C:1]([H:9])([H:10])[C:3]([H:14])([H:15])[C:5]([H:18])([H:19])[C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:2]([H:11])([H:12])[H:13]', inchi_key='IMNFDUFMRHMDMM-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651856, cmiles='[H:8][C:1]([H:9])([H:10])[C:3]([H:14])([H:15])[C:5]([H:18])([H:19])[C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:2]([H:11])([H:12])[H:13]', inchi_key='IMNFDUFMRHMDMM-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651705, cmiles='[H:9][C:1]([H:10])([H:11])[C:3]([H:15])([H:16])[C:5]([H:19])([H:20])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:6]([H:21])([H:22])[C:4]([H:17])([H:18])[C:2]([H:12])([H:13])[H:14]', inchi_key='TVMXDCGIABBOFY-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651842, cmiles='[H:9][C:1]([H:10])([H:11])[C:3]([H:15])([H:16])[C:5]([H:19])([H:20])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:6]([H:21])([H:22])[C:4]([H:17])([H:18])[C:2]([H:12])([H:13])[H:14]', inchi_key='TVMXDCGIABBOFY-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651744, cmiles='[H:9][C:1]([H:10])([H:11])[C:3]([H:15])([H:16])[C:5]([H:19])([H:20])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:6]([H:21])([H:22])[C:4]([H:17])([H:18])[C:2]([H:12])([H:13])[H:14]', inchi_key='TVMXDCGIABBOFY-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651864, cmiles='[H:9][C:1]([H:10])([H:11])[C:3]([H:15])([H:16])[C:5]([H:19])([H:20])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:6]([H:21])([H:22])[C:4]([H:17])([H:18])[C:2]([H:12])([H:13])[H:14]', inchi_key='TVMXDCGIABBOFY-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651713, cmiles='[H:9][C:1]([H:10])([H:11])[C:3]([H:15])([H:16])[C:5]([H:19])([H:20])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:6]([H:21])([H:22])[C:4]([H:17])([H:18])[C:2]([H:12])([H:13])[H:14]', inchi_key='TVMXDCGIABBOFY-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651730, cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[C:9]([H:28])([H:29])[C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='BKIMMITUMNQMOS-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651707, cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[C:9]([H:28])([H:29])[C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='BKIMMITUMNQMOS-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651754, cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[C:9]([H:28])([H:29])[C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='BKIMMITUMNQMOS-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651853, cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[C:9]([H:28])([H:29])[C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='BKIMMITUMNQMOS-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651902, cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[C:9]([H:28])([H:29])[C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='BKIMMITUMNQMOS-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651796, cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][H:18]', inchi_key='AMQJEAYHLZJPGS-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651880, cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][H:18]', inchi_key='AMQJEAYHLZJPGS-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651760, cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][H:18]', inchi_key='AMQJEAYHLZJPGS-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651868, cmiles='[H:6][C:1]([H:7])([H:8])[C:2]([H:9])([H:10])[C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[O:5][H:15]', inchi_key='LRHPLDYGYMQRHN-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651780, cmiles='[H:6][C:1]([H:7])([H:8])[C:2]([H:9])([H:10])[C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[O:5][H:15]', inchi_key='LRHPLDYGYMQRHN-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651850, cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14]', inchi_key='DKPFZGUDAPQIHT-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651876, cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14]', inchi_key='DKPFZGUDAPQIHT-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651883, cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14]', inchi_key='DKPFZGUDAPQIHT-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651695, cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[O:9][C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='DURPTKYDGMDSBL-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651787, cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[O:8][C:6]([H:20])([H:21])[C:5]([H:18])([H:19])[O:7][H:22]', inchi_key='POAOYUHQDCAZBD-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651800, cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[O:8][C:6]([H:20])([H:21])[C:5]([H:18])([H:19])[O:7][H:22]', inchi_key='POAOYUHQDCAZBD-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651903, cmiles='[H:7][C:1]([H:8])([C:3]([H:11])([C:2]([H:9])([H:10])[O:5][H:13])[O:6][H:14])[O:4][H:12]', inchi_key='PEDCQBHIVMGVHV-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651833, cmiles='[H:7][C:1]([H:8])([C:3]([H:11])([C:2]([H:9])([H:10])[O:5][H:13])[O:6][H:14])[O:4][H:12]', inchi_key='PEDCQBHIVMGVHV-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651858, cmiles='[H:7][C:1]([H:8])([C:3]([H:11])([C:2]([H:9])([H:10])[O:5][H:13])[O:6][H:14])[O:4][H:12]', inchi_key='PEDCQBHIVMGVHV-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651900, cmiles='[H:7][C:2]1([C:1](=[O:6])[C:3]([C:5]([C:4]1([H:11])[H:12])([H:13])[H:14])([H:9])[H:10])[H:8]', inchi_key='BGTOWKSIORTVQH-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651735, cmiles='[H:8][C:2]1([C:1](=[O:7])[C:3]([C:5]([C:6]([C:4]1([H:12])[H:13])([H:16])[H:17])([H:14])[H:15])([H:10])[H:11])[H:9]', inchi_key='JHIVVAPYMSGYDF-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651869, cmiles='[H:9][C:2]1([C:1](=[O:8])[C:3]([C:5]([C:7]([C:6]([C:4]1([H:13])[H:14])([H:17])[H:18])([H:19])[H:20])([H:15])[H:16])([H:11])[H:12])[H:10]', inchi_key='CGZZMOTZOONQIA-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651826, cmiles='[H:6][C:2]([H:7])([H:8])[C:1](=[O:4])[O:5][C:3]([H:9])([H:10])[H:11]', inchi_key='KXKVLQRXCPHEJC-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651840, cmiles='[H:7][C:1]([H:8])([H:9])[C:5]([C:2]([H:10])([H:11])[H:12])([C:3]([H:13])([H:14])[H:15])[O:6][C:4]([H:16])([H:17])[H:18]', inchi_key='BZLVMXJERCGZMT-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651768, cmiles='[H:8][C:2]([H:9])([H:10])[C:4]([H:14])([H:15])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='FKRCODPIKNYEAC-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651832, cmiles='[H:8][C:2]([H:9])([H:10])[C:4]([H:14])([H:15])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='FKRCODPIKNYEAC-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651805, cmiles='[H:8][C:2]([H:9])([H:10])[C:4]([H:14])([H:15])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='FKRCODPIKNYEAC-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651878, cmiles='[H:8][C:2]([H:9])([H:10])[C:4]([H:14])([H:15])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='FKRCODPIKNYEAC-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651727, cmiles='[H:8][C:2]([H:9])([H:10])[C:4]([H:14])([H:15])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='FKRCODPIKNYEAC-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651782, cmiles='[H:9][C:1]([H:10])([H:11])[C:5]([H:21])([H:22])[C:7]([C:3]([H:15])([H:16])[H:17])([C:4]([H:18])([H:19])[H:20])[O:8][C:6]([H:23])([H:24])[C:2]([H:12])([H:13])[H:14]', inchi_key='KFRVYYGHSPLXSZ-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651693, cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:3]([H:13])([H:14])[H:15]', inchi_key='HUAZGNHGCJGYNP-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651747, cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:3]([H:13])([H:14])[H:15]', inchi_key='HUAZGNHGCJGYNP-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651831, cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:3]([H:13])([H:14])[H:15]', inchi_key='HUAZGNHGCJGYNP-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651835, cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:3]([H:13])([H:14])[H:15]', inchi_key='HUAZGNHGCJGYNP-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651855, cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:3]([H:13])([H:14])[H:15]', inchi_key='HUAZGNHGCJGYNP-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651886, cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[O:8][C:6]([H:20])([H:21])[C:5]([H:18])([H:19])[O:7][H:22]', inchi_key='POAOYUHQDCAZBD-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651699, cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[O:8][C:6]([H:20])([H:21])[C:5]([H:18])([H:19])[O:7][H:22]', inchi_key='POAOYUHQDCAZBD-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651898, cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[O:8][C:6]([H:20])([H:21])[C:5]([H:18])([H:19])[O:7][H:22]', inchi_key='POAOYUHQDCAZBD-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651710, cmiles='[H:5][C:1]([H:6])([H:7])[C:2]([H:8])([H:9])[C:3]([H:10])([H:11])[O:4][H:12]', inchi_key='BDERNNFJNOPAEC-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651845, cmiles='[H:8][C:2]([H:9])([H:10])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13]', inchi_key='YKYONYBAUNKHLG-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651750, cmiles='[H:8][C:2]([H:9])([H:10])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13]', inchi_key='YKYONYBAUNKHLG-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651770, cmiles='[H:8][C:2]([H:9])([H:10])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13]', inchi_key='YKYONYBAUNKHLG-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651752, cmiles='[H:9][C:2]([H:10])([H:11])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='MCSINKKTEDDPNK-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651801, cmiles='[H:9][C:2]([H:10])([H:11])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='MCSINKKTEDDPNK-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651709, cmiles='[H:9][C:2]([H:10])([H:11])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='MCSINKKTEDDPNK-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651718, cmiles='[H:9][C:2]([H:10])([H:11])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='MCSINKKTEDDPNK-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651875, cmiles='[H:9][C:2]([H:10])([H:11])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='MCSINKKTEDDPNK-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651813, cmiles='[H:7][C:1](=[O:5])[O:6][C:4]([H:13])([H:14])[C:3]([H:11])([H:12])[C:2]([H:8])([H:9])[H:10]', inchi_key='KFNNIILCVOLYIR-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651792, cmiles='[H:4][C:1]([H:5])([H:6])[C:2]([H:7])([H:8])[O:3][H:9]', inchi_key='LFQSCWFLJHTTHZ-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651825, cmiles='[H:7][C:2]([H:8])([H:9])[C:1](=[O:5])[O:6][C:4]([H:13])([H:14])[C:3]([H:10])([H:11])[H:12]', inchi_key='XEKOWRVHYACXOJ-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651698, cmiles='[H:12][C:3]([H:13])([H:14])[C:6]([H:20])([H:21])[O:10][C:1](=[O:8])[C:5]([H:18])([H:19])[C:2](=[O:9])[O:11][C:7]([H:22])([H:23])[C:4]([H:15])([H:16])[H:17]', inchi_key='IYXGSMUGOJNHAZ-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651879, cmiles='[H:12][C:3]([H:13])([H:14])[C:6]([H:20])([H:21])[O:10][C:1](=[O:8])[C:5]([H:18])([H:19])[C:2](=[O:9])[O:11][C:7]([H:22])([H:23])[C:4]([H:15])([H:16])[H:17]', inchi_key='IYXGSMUGOJNHAZ-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651824, cmiles='[H:12][C:3]([H:13])([H:14])[C:6]([H:20])([H:21])[O:10][C:1](=[O:8])[C:5]([H:18])([H:19])[C:2](=[O:9])[O:11][C:7]([H:22])([H:23])[C:4]([H:15])([H:16])[H:17]', inchi_key='IYXGSMUGOJNHAZ-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651753, cmiles='[H:12][C:3]([H:13])([H:14])[C:6]([H:20])([H:21])[O:10][C:1](=[O:8])[C:5]([H:18])([H:19])[C:2](=[O:9])[O:11][C:7]([H:22])([H:23])[C:4]([H:15])([H:16])[H:17]', inchi_key='IYXGSMUGOJNHAZ-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651716, cmiles='[H:12][C:3]([H:13])([H:14])[C:6]([H:20])([H:21])[O:10][C:1](=[O:8])[C:5]([H:18])([H:19])[C:2](=[O:9])[O:11][C:7]([H:22])([H:23])[C:4]([H:15])([H:16])[H:17]', inchi_key='IYXGSMUGOJNHAZ-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651762, cmiles='[H:8][C:1]([H:9])([H:10])[C:5]([H:20])([H:21])[O:7][C:6]([C:2]([H:11])([H:12])[H:13])([C:3]([H:14])([H:15])[H:16])[C:4]([H:17])([H:18])[H:19]', inchi_key='NUMQCACRALPSHD-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651830, cmiles='[H:6][C:1](=[O:4])[O:5][C:3]([H:10])([H:11])[C:2]([H:7])([H:8])[H:9]', inchi_key='WBJINCZRORDGAQ-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651815, cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[O:6][C:4]([H:14])([H:15])[C:3]([H:12])([H:13])[O:5][H:16]', inchi_key='ZNQVEEAIQZEUHB-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651731, cmiles='[H:10][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:12])[H:14])[O:9][C:8]([H:18])([H:19])[C:7]([H:15])([H:16])[H:17])[H:13])[H:11]', inchi_key='DLRJIFUOBPOJNS-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651775, cmiles='[H:9][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:11])[H:13])[C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])[H:12])[H:10]', inchi_key='YNQLUTRBYVCPMQ-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651863, cmiles='[H:3][C:1]([H:4])([H:5])[O:2][H:6]', inchi_key='OKKJLVBELUTLKV-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651821, cmiles='[H:5][C:1](=[O:3])[O:4][C:2]([H:6])([H:7])[H:8]', inchi_key='TZIHFWKZFHZASV-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651691, cmiles='[H:9][C:1]([H:10])([H:11])[O:7][C:3]([H:14])([H:15])[C:5]([H:18])([H:19])[O:8][C:4]([H:16])([H:17])[C:2]([H:12])([H:13])[O:6][H:20]', inchi_key='SBASXUCJHJRPEV-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651783, cmiles='[H:9][C:1]([H:10])([H:11])[O:7][C:3]([H:14])([H:15])[C:5]([H:18])([H:19])[O:8][C:4]([H:16])([H:17])[C:2]([H:12])([H:13])[O:6][H:20]', inchi_key='SBASXUCJHJRPEV-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651841, cmiles='[H:9][C:1]([H:10])([H:11])[O:7][C:3]([H:14])([H:15])[C:5]([H:18])([H:19])[O:8][C:4]([H:16])([H:17])[C:2]([H:12])([H:13])[O:6][H:20]', inchi_key='SBASXUCJHJRPEV-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651712, cmiles='[H:9][C:1]([H:10])([H:11])[O:7][C:3]([H:14])([H:15])[C:5]([H:18])([H:19])[O:8][C:4]([H:16])([H:17])[C:2]([H:12])([H:13])[O:6][H:20]', inchi_key='SBASXUCJHJRPEV-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651892, cmiles='[H:9][C:1]([H:10])([H:11])[O:7][C:3]([H:14])([H:15])[C:5]([H:18])([H:19])[O:8][C:4]([H:16])([H:17])[C:2]([H:12])([H:13])[O:6][H:20]', inchi_key='SBASXUCJHJRPEV-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651793, cmiles='[H:10][C:1]([H:11])([H:12])[O:7][C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[O:9][C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[O:8][C:2]([H:13])([H:14])[H:15]', inchi_key='SBZXBUIDTXKZTM-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651799, cmiles='[H:10][C:1]([H:11])([H:12])[O:7][C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[O:9][C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[O:8][C:2]([H:13])([H:14])[H:15]', inchi_key='SBZXBUIDTXKZTM-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651899, cmiles='[H:10][C:1]([H:11])([H:12])[O:7][C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[O:9][C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[O:8][C:2]([H:13])([H:14])[H:15]', inchi_key='SBZXBUIDTXKZTM-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651891, cmiles='[H:10][C:1]([H:11])([H:12])[O:7][C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[O:9][C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[O:8][C:2]([H:13])([H:14])[H:15]', inchi_key='SBZXBUIDTXKZTM-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651817, cmiles='[H:10][C:1]([H:11])([H:12])[O:7][C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[O:9][C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[O:8][C:2]([H:13])([H:14])[H:15]', inchi_key='SBZXBUIDTXKZTM-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651897, cmiles='[H:9][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:11])[H:13])[O:8][C:7]([H:14])([H:15])[H:16])[H:12])[H:10]', inchi_key='RDOXTESZEPMUJZ-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651859, cmiles='[H:9][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[C:7]([H:13])([H:14])[H:15])[H:11])[H:12])[C:8]([H:16])([H:17])[H:18])[H:10]', inchi_key='URLKBWYHVLBVBO-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651837, cmiles='[H:8][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:10])[H:12])[C:7]([H:13])([H:14])[H:15])[H:11])[H:9]', inchi_key='YXFVVABEGXRONW-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651702, cmiles='[H:9][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:11])[C:7]([H:13])([H:14])[H:15])[C:8]([H:16])([H:17])[H:18])[H:12])[H:10]', inchi_key='CTQNGGLPUBDAKN-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651769, cmiles='[H:15][c:1]1[c:3]([c:7]([c:11]([c:8]([c:4]1[H:18])[H:22])[C:13](=[O:14])[c:12]2[c:9]([c:5]([c:2]([c:6]([c:10]2[H:24])[H:20])[H:16])[H:19])[H:23])[H:21])[H:17]', inchi_key='RWCCWEUUXYIKHB-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651732, cmiles='[H:9][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:11])[H:13])[C:7](=[O:8])[H:14])[H:12])[H:10]', inchi_key='HUMNYLRZRPPJDN-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651808, cmiles='[H:10][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:12])[H:14])[O:9][C:7](=[O:8])[H:15])[H:13])[H:11]', inchi_key='GEOWCLRLLWTHDN-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651798, cmiles='[H:8][C:1]([H:9])([C:3]([H:12])([H:13])[O:7][C:4]([H:14])([H:15])[C:2]([H:10])([H:11])[O:6][H:17])[O:5][H:16]', inchi_key='MTHSVFCYNBDYFN-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651711, cmiles='[H:8][C:1]([H:9])([C:3]([H:12])([H:13])[O:7][C:4]([H:14])([H:15])[C:2]([H:10])([H:11])[O:6][H:17])[O:5][H:16]', inchi_key='MTHSVFCYNBDYFN-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651809, cmiles='[H:11][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:13])[H:15])[C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[O:10][H:22])[H:14])[H:12]', inchi_key='VAJVDSVGBWFCLW-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651781, cmiles='[H:11][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:13])[H:15])[C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[O:10][H:22])[H:14])[H:12]', inchi_key='VAJVDSVGBWFCLW-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651756, cmiles='[H:11][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:13])[H:15])[C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[O:10][H:22])[H:14])[H:12]', inchi_key='VAJVDSVGBWFCLW-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651794, cmiles='[H:11][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:13])[H:15])[C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[O:10][H:22])[H:14])[H:12]', inchi_key='VAJVDSVGBWFCLW-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651749, cmiles='[H:11][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:13])[H:15])[C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[O:10][H:22])[H:14])[H:12]', inchi_key='VAJVDSVGBWFCLW-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651696, cmiles='[H:6][C:1]([H:7])([C:2]([H:8])([H:9])[O:4][H:12])[C:3]([H:10])([H:11])[O:5][H:13]', inchi_key='YPFDHNVEDLHUCE-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651748, cmiles='[H:6][C:1]([H:7])([C:2]([H:8])([H:9])[O:4][H:12])[C:3]([H:10])([H:11])[O:5][H:13]', inchi_key='YPFDHNVEDLHUCE-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651838, cmiles='[H:6][C:1]([H:7])([C:2]([H:8])([H:9])[O:4][H:12])[C:3]([H:10])([H:11])[O:5][H:13]', inchi_key='YPFDHNVEDLHUCE-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651816, cmiles='[H:6][C:1]([H:7])([C:2]([H:8])([H:9])[O:4][H:12])[C:3]([H:10])([H:11])[O:5][H:13]', inchi_key='YPFDHNVEDLHUCE-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651867, cmiles='[H:5][C:1]([H:6])([C:2]([H:7])([H:8])[O:4][H:10])[O:3][H:9]', inchi_key='LYCAIKOWRPUZTN-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651871, cmiles='[H:8][C:1]([H:9])([C:3]([H:12])([H:13])[O:7][C:4]([H:14])([H:15])[C:2]([H:10])([H:11])[O:6][H:17])[O:5][H:16]', inchi_key='MTHSVFCYNBDYFN-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651843, cmiles='[H:8][C:1]([H:9])([C:3]([H:12])([H:13])[O:7][C:4]([H:14])([H:15])[C:2]([H:10])([H:11])[O:6][H:17])[O:5][H:16]', inchi_key='MTHSVFCYNBDYFN-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651820, cmiles='[H:8][C:1]([H:9])([C:3]([H:12])([H:13])[O:7][C:4]([H:14])([H:15])[C:2]([H:10])([H:11])[O:6][H:17])[O:5][H:16]', inchi_key='MTHSVFCYNBDYFN-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651829, cmiles='[H:9][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:11])[H:13])[C:7]([H:14])([H:15])[O:8][H:16])[H:12])[H:10]', inchi_key='WVDDGKGOMKODPV-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651772, cmiles='[H:8][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:10])[H:12])[O:7][H:13])[H:11])[H:9]', inchi_key='ISWSIDIOOBJBQZ-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651722, cmiles='[H:7][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:9])[H:11])[H:12])[H:10])[H:8]', inchi_key='UHOVQNZJYSORNB-UHFFFAOYNA-N')]} provenance={} type='BasicResultCollection'\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "entries={'https://api.qcarchive.molssi.org:443/': [OptimizationResult(type='optimization', record_id=6091376, cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[O:11][H:22])[C:7](=[O:10])[O:12][C:9]([H:19])([H:20])[H:21])[C:8]([H:16])([H:17])[H:18])[H:14]', inchi_key='GPNCYIZKJTXKRO-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091377, cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[O:11][H:22])[C:7](=[O:10])[O:12][C:9]([H:19])([H:20])[H:21])[C:8]([H:16])([H:17])[H:18])[H:14]', inchi_key='GPNCYIZKJTXKRO-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091434, cmiles='[H:11][C:1]1=[N:7][N:8]([C:3]([O:10]1)([C:5]([H:15])([H:16])[H:17])[C:6]([H:18])([H:19])[H:20])[C:2](=[O:9])[C:4]([H:12])([H:13])[H:14]', inchi_key='OJPHECJXUFDEEH-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091356, cmiles='[H:18][c:1]1[c:2]([n:15]([c:5]2[c:4]1[c:6]([n:14][c:3]([n:13]2)[H:20])[N:16]3[C:7]([C:9]([N:17]([C:10]([C:8]3([H:23])[H:24])([H:27])[H:28])[C:12]([H:32])([H:33])[H:34])([H:25])[H:26])([H:21])[H:22])[C:11]([H:29])([H:30])[H:31])[H:19]', inchi_key='UQDLNMWYAYJTOG-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091357, cmiles='[H:18][c:1]1[c:2]([n:15]([c:5]2[c:4]1[c:6]([n:14][c:3]([n:13]2)[H:20])[N:16]3[C:7]([C:9]([N:17]([C:10]([C:8]3([H:23])[H:24])([H:27])[H:28])[C:12]([H:32])([H:33])[H:34])([H:25])[H:26])([H:21])[H:22])[C:11]([H:29])([H:30])[H:31])[H:19]', inchi_key='UQDLNMWYAYJTOG-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091358, cmiles='[H:18][c:1]1[c:2]([n:15]([c:5]2[c:4]1[c:6]([n:14][c:3]([n:13]2)[H:20])[N:16]3[C:7]([C:9]([N:17]([C:10]([C:8]3([H:23])[H:24])([H:27])[H:28])[C:12]([H:32])([H:33])[H:34])([H:25])[H:26])([H:21])[H:22])[C:11]([H:29])([H:30])[H:31])[H:19]', inchi_key='UQDLNMWYAYJTOG-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091457, cmiles='[H:10][c:1]1[c:2]([n:6][n:7]([c:3]1[N:8]([H:15])[H:16])[C:4](=[O:9])[C:5]([H:12])([H:13])[H:14])[H:11]', inchi_key='QTKMQNLCAXQEGO-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091458, cmiles='[H:16][c:1]1[c:2]([c:4]([c:8]2[c:7]([c:3]1[H:18])[c:5]([c:6]([c:9]([c:10]2[O:15][H:26])[C:11](=[O:14])[N:13]([H:25])[C:12]([H:22])([H:23])[H:24])[H:21])[H:20])[H:19])[H:17]', inchi_key='YEOGSEYGVSFBHS-NDKGDYFDNA-N'), OptimizationResult(type='optimization', record_id=6091459, cmiles='[H:16][c:1]1[c:2]([c:4]([c:8]2[c:7]([c:3]1[H:18])[c:5]([c:6]([c:9]([c:10]2[O:15][H:26])[C:11](=[O:14])[N:13]([H:25])[C:12]([H:22])([H:23])[H:24])[H:21])[H:20])[H:19])[H:17]', inchi_key='YEOGSEYGVSFBHS-NDKGDYFDNA-N'), OptimizationResult(type='optimization', record_id=6091473, cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[C@:11]2([C:9]([C:8]([C:10]([N:14]2[C:7](=[O:15])[C:13]([H:30])([H:31])[H:32])([H:24])[H:25])([H:20])[H:21])([H:22])[H:23])[H:26])[C:12]([H:27])([H:28])[H:29])[H:19])[H:17]', inchi_key='USRIIEUYYFXAIN-CYBMUJFWNA-N'), OptimizationResult(type='optimization', record_id=6091462, cmiles='[H:16][c:1]1[c:4]([c:3]([c:5]([c:2]([n:11]1)[H:17])[Cl:15])[N:12]2[C:6]([C:8]([N:13]([C:9]([C:7]2([H:20])[H:21])([H:24])[H:25])[C:10]([H:26])([H:27])[H:28])([H:22])[H:23])([H:18])[H:19])[Cl:14]', inchi_key='FNSGBKHKJNAQQX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091331, cmiles='[H:17][c:1]1[c:2]([c:4]2[c:5]([n:12][c:3]1[H:19])[n:13][c:6]([o:16]2)[N:14]3[C:7]([C:9]([N:15]([C:10]([C:8]3([H:22])[H:23])([H:26])[H:27])[C:11]([H:28])([H:29])[H:30])([H:24])[H:25])([H:20])[H:21])[H:18]', inchi_key='KHKBBSWVDVEDOU-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091195, cmiles='[H:11][c:1]1[c:2]([c:4]([n:8][n:7][c:3]1[H:13])[N:9]([H:17])[C:5](=[O:10])[C:6]([H:14])([H:15])[H:16])[H:12]', inchi_key='FAXPXZQMSQCLNZ-FZOZFQFYNA-N'), OptimizationResult(type='optimization', record_id=6091196, cmiles='[H:11][c:1]1[c:2]([c:4]([n:8][n:7][c:3]1[H:13])[N:9]([H:17])[C:5](=[O:10])[C:6]([H:14])([H:15])[H:16])[H:12]', inchi_key='FAXPXZQMSQCLNZ-FZOZFQFYNA-N'), OptimizationResult(type='optimization', record_id=6091429, cmiles='[H:18][C@@:5]1([C:3]([C:2]([C:4]([N@@:9]1[C:7]([H:22])([H:23])[H:24])([H:16])[H:17])([H:12])[H:13])([H:14])[H:15])[C:1](=[O:11])[N:10]([H:27])[C:8]([H:25])([H:26])[C:6]([H:19])([H:20])[H:21]', inchi_key='WZPIJWRQBGULAJ-QAEBLCPINA-N'), OptimizationResult(type='optimization', record_id=6091430, cmiles='[H:18][C@@:5]1([C:3]([C:2]([C:4]([N@@:9]1[C:7]([H:22])([H:23])[H:24])([H:16])[H:17])([H:12])[H:13])([H:14])[H:15])[C:1](=[O:11])[N:10]([H:27])[C:8]([H:25])([H:26])[C:6]([H:19])([H:20])[H:21]', inchi_key='WZPIJWRQBGULAJ-QAEBLCPINA-N'), OptimizationResult(type='optimization', record_id=6091431, cmiles='[H:18][C@@:5]1([C:3]([C:2]([C:4]([N@@:9]1[C:7]([H:22])([H:23])[H:24])([H:16])[H:17])([H:12])[H:13])([H:14])[H:15])[C:1](=[O:11])[N:10]([H:27])[C:8]([H:25])([H:26])[C:6]([H:19])([H:20])[H:21]', inchi_key='WZPIJWRQBGULAJ-QAEBLCPINA-N'), OptimizationResult(type='optimization', record_id=6091143, cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-BOFKXWBRNA-N'), OptimizationResult(type='optimization', record_id=6091144, cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-BOFKXWBRNA-N'), OptimizationResult(type='optimization', record_id=6091145, cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-BOFKXWBRNA-N'), OptimizationResult(type='optimization', record_id=6091146, cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-BOFKXWBRNA-N'), OptimizationResult(type='optimization', record_id=6091147, cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-BOFKXWBRNA-N'), OptimizationResult(type='optimization', record_id=6091148, cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-BOFKXWBRNA-N'), OptimizationResult(type='optimization', record_id=6091149, cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-BOFKXWBRNA-N'), OptimizationResult(type='optimization', record_id=6091150, cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-BOFKXWBRNA-N'), OptimizationResult(type='optimization', record_id=6091151, cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-BOFKXWBRNA-N'), OptimizationResult(type='optimization', record_id=6091152, cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-BOFKXWBRNA-N'), OptimizationResult(type='optimization', record_id=6091153, cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-BOFKXWBRNA-N'), OptimizationResult(type='optimization', record_id=6091154, cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-BOFKXWBRNA-N'), OptimizationResult(type='optimization', record_id=6091155, cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-BOFKXWBRNA-N'), OptimizationResult(type='optimization', record_id=6091156, cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-BOFKXWBRNA-N'), OptimizationResult(type='optimization', record_id=6091157, cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-BOFKXWBRNA-N'), OptimizationResult(type='optimization', record_id=6091158, cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-BOFKXWBRNA-N'), OptimizationResult(type='optimization', record_id=6091159, cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-BOFKXWBRNA-N'), OptimizationResult(type='optimization', record_id=6091160, cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-BOFKXWBRNA-N'), OptimizationResult(type='optimization', record_id=6091161, cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-BOFKXWBRNA-N'), OptimizationResult(type='optimization', record_id=6091162, cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([n:12][c:3]1[H:19])[H:20])[C@@:11]([H:30])([C:7](=[O:16])[N:13]([H:31])[C:9]([H:24])([H:25])[H:26])[N:14]([C:6](=[O:15])[C:8]([H:21])([H:22])[H:23])[C:10]([H:27])([H:28])[H:29])[H:18]', inchi_key='LJVYLEGQGKWUQY-BOFKXWBRNA-N'), OptimizationResult(type='optimization', record_id=6091474, cmiles='[H:15][c:1]1[c:2]([c:3]([n:12]([n:11]1)[C:9]([H:27])([H:28])[H:29])[N:13]2[C:4]([C:6]([N:14]([C:7]([C:5]2([H:18])[H:19])([H:22])[H:23])[C:10]([H:30])([H:31])[H:32])([H:20])[H:21])([H:16])[H:17])[C:8]([H:24])([H:25])[H:26]', inchi_key='VVVKIWQPTFXZAJ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091384, cmiles='[H:18][c:1]1[c:2]([n:15]([c:5]2[c:4]1[c:6]([n:14][c:3]([n:13]2)[H:20])[N:17]([H:34])[C@@:11]3([C:8]([C:7]([C:9]([N@@:16]([C:10]3([H:27])[H:28])[C:12]([H:30])([H:31])[H:32])([H:25])[H:26])([H:21])[H:22])([H:23])[H:24])[H:29])[H:33])[H:19]', inchi_key='NEHLYQCBTOYABA-CRVKSJQPNA-N'), OptimizationResult(type='optimization', record_id=6091385, cmiles='[H:18][c:1]1[c:2]([n:15]([c:5]2[c:4]1[c:6]([n:14][c:3]([n:13]2)[H:20])[N:17]([H:34])[C@@:11]3([C:8]([C:7]([C:9]([N@@:16]([C:10]3([H:27])[H:28])[C:12]([H:30])([H:31])[H:32])([H:25])[H:26])([H:21])[H:22])([H:23])[H:24])[H:29])[H:33])[H:19]', inchi_key='NEHLYQCBTOYABA-CRVKSJQPNA-N'), OptimizationResult(type='optimization', record_id=6091386, cmiles='[H:18][c:1]1[c:2]([n:15]([c:5]2[c:4]1[c:6]([n:14][c:3]([n:13]2)[H:20])[N:17]([H:34])[C@@:11]3([C:8]([C:7]([C:9]([N@@:16]([C:10]3([H:27])[H:28])[C:12]([H:30])([H:31])[H:32])([H:25])[H:26])([H:21])[H:22])([H:23])[H:24])[H:29])[H:33])[H:19]', inchi_key='NEHLYQCBTOYABA-CRVKSJQPNA-N'), OptimizationResult(type='optimization', record_id=6091387, cmiles='[H:18][c:1]1[c:2]([n:15]([c:5]2[c:4]1[c:6]([n:14][c:3]([n:13]2)[H:20])[N:17]([H:34])[C@@:11]3([C:8]([C:7]([C:9]([N@@:16]([C:10]3([H:27])[H:28])[C:12]([H:30])([H:31])[H:32])([H:25])[H:26])([H:21])[H:22])([H:23])[H:24])[H:29])[H:33])[H:19]', inchi_key='NEHLYQCBTOYABA-CRVKSJQPNA-N'), OptimizationResult(type='optimization', record_id=6091388, cmiles='[H:18][c:1]1[c:2]([n:15]([c:5]2[c:4]1[c:6]([n:14][c:3]([n:13]2)[H:20])[N:17]([H:34])[C@@:11]3([C:8]([C:7]([C:9]([N@@:16]([C:10]3([H:27])[H:28])[C:12]([H:30])([H:31])[H:32])([H:25])[H:26])([H:21])[H:22])([H:23])[H:24])[H:29])[H:33])[H:19]', inchi_key='NEHLYQCBTOYABA-CRVKSJQPNA-N'), OptimizationResult(type='optimization', record_id=6091246, cmiles='[H:19][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:21])[c:7]([c:5]([n:16]2[C:15]([H:34])([H:35])[H:36])[H:23])[C:9](=[O:18])[N:17]3[C:13]([C:11]([C:10]([C:12]([C:14]3([H:32])[H:33])([H:28])[H:29])([H:24])[H:25])([H:26])[H:27])([H:30])[H:31])[H:22])[H:20]', inchi_key='CAIMODZTAIIUJX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091247, cmiles='[H:19][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:21])[c:7]([c:5]([n:16]2[C:15]([H:34])([H:35])[H:36])[H:23])[C:9](=[O:18])[N:17]3[C:13]([C:11]([C:10]([C:12]([C:14]3([H:32])[H:33])([H:28])[H:29])([H:24])[H:25])([H:26])[H:27])([H:30])[H:31])[H:22])[H:20]', inchi_key='CAIMODZTAIIUJX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091248, cmiles='[H:19][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:21])[c:7]([c:5]([n:16]2[C:15]([H:34])([H:35])[H:36])[H:23])[C:9](=[O:18])[N:17]3[C:13]([C:11]([C:10]([C:12]([C:14]3([H:32])[H:33])([H:28])[H:29])([H:24])[H:25])([H:26])[H:27])([H:30])[H:31])[H:22])[H:20]', inchi_key='CAIMODZTAIIUJX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091370, cmiles='[H:14][c:1]1[n:8][c:2]([c:3]([n:9]1[H:21])[C:5](=[O:13])[N:11]([H:23])[C:7]([H:18])([H:19])[H:20])[C:4](=[O:12])[N:10]([H:22])[C:6]([H:15])([H:16])[H:17]', inchi_key='FDMDLNWXKUUKOU-QJJCGLHRNA-N'), OptimizationResult(type='optimization', record_id=6091371, cmiles='[H:14][c:1]1[n:8][c:2]([c:3]([n:9]1[H:21])[C:5](=[O:13])[N:11]([H:23])[C:7]([H:18])([H:19])[H:20])[C:4](=[O:12])[N:10]([H:22])[C:6]([H:15])([H:16])[H:17]', inchi_key='FDMDLNWXKUUKOU-QJJCGLHRNA-N'), OptimizationResult(type='optimization', record_id=6091372, cmiles='[H:14][c:1]1[n:8][c:2]([c:3]([n:9]1[H:21])[C:5](=[O:13])[N:11]([H:23])[C:7]([H:18])([H:19])[H:20])[C:4](=[O:12])[N:10]([H:22])[C:6]([H:15])([H:16])[H:17]', inchi_key='FDMDLNWXKUUKOU-QJJCGLHRNA-N'), OptimizationResult(type='optimization', record_id=6091373, cmiles='[H:14][c:1]1[n:8][c:2]([c:3]([n:9]1[H:21])[C:5](=[O:13])[N:11]([H:23])[C:7]([H:18])([H:19])[H:20])[C:4](=[O:12])[N:10]([H:22])[C:6]([H:15])([H:16])[H:17]', inchi_key='FDMDLNWXKUUKOU-QJJCGLHRNA-N'), OptimizationResult(type='optimization', record_id=6091407, cmiles='[H:14][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:16])[n:9][n:10][n:11]2[C:7](=[O:13])[N:12]([H:21])[C:8]([H:18])([H:19])[H:20])[H:17])[H:15]', inchi_key='NVLPMXSZBFAYOS-BGGKNDAXNA-N'), OptimizationResult(type='optimization', record_id=6091408, cmiles='[H:14][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:16])[n:9][n:10][n:11]2[C:7](=[O:13])[N:12]([H:21])[C:8]([H:18])([H:19])[H:20])[H:17])[H:15]', inchi_key='NVLPMXSZBFAYOS-BGGKNDAXNA-N'), OptimizationResult(type='optimization', record_id=6091440, cmiles='[H:26][C@@:8]([C:2](=[O:12])[N:9]([H:27])[C:6]([H:22])([H:23])[H:24])([C:5]([H:19])([H:20])[H:21])[N:10]([H:28])[C:1](=[O:11])[C:7]([H:25])([C:3]([H:13])([H:14])[H:15])[C:4]([H:16])([H:17])[H:18]', inchi_key='PZLGTBHXTFHPCI-FIUVECHJNA-N'), OptimizationResult(type='optimization', record_id=6091340, cmiles='[H:18][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:20])[c:9]([c:7]([c:5]([n:16]2)[H:22])[C:15]([H:33])([H:34])[H:35])[N:17]3[C:13]([C:11]([C:10]([C:12]([C:14]3([H:31])[H:32])([H:27])[H:28])([H:23])[H:24])([H:25])[H:26])([H:29])[H:30])[H:21])[H:19]', inchi_key='HXUVZFLYJPAPGA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091479, cmiles='[H:14][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:16])[O:13][C:9]([H:20])([H:21])[H:22])[C:7](=[O:11])[N:10]([H:23])[C:8]([H:17])([H:18])[H:19])[O:12][H:24])[H:15]', inchi_key='MYRXPRCEYHVWTF-KZFATGLANA-N'), OptimizationResult(type='optimization', record_id=6091480, cmiles='[H:14][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:16])[O:13][C:9]([H:20])([H:21])[H:22])[C:7](=[O:11])[N:10]([H:23])[C:8]([H:17])([H:18])[H:19])[O:12][H:24])[H:15]', inchi_key='MYRXPRCEYHVWTF-KZFATGLANA-N'), OptimizationResult(type='optimization', record_id=6091336, cmiles='[H:14][c:1]1[c:3]([c:4]([n:11][c:2]([n:10]1)[H:15])[N:12]2[C:8]([C:6]([C:5]([C:7]([C:9]2([H:24])[H:25])([H:20])[H:21])([H:16])[H:17])([H:18])[H:19])([H:22])[H:23])[Cl:13]', inchi_key='VNZFCHDSOXTMKC-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091437, cmiles='[H:26][C@@:8]([C:2](=[O:12])[N:9]([H:27])[C:6]([H:22])([H:23])[H:24])([C:5]([H:19])([H:20])[H:21])[N:10]([H:28])[C:1](=[O:11])[C:7]([H:25])([C:3]([H:13])([H:14])[H:15])[C:4]([H:16])([H:17])[H:18]', inchi_key='PZLGTBHXTFHPCI-FIUVECHJNA-N'), OptimizationResult(type='optimization', record_id=6091438, cmiles='[H:26][C@@:8]([C:2](=[O:12])[N:9]([H:27])[C:6]([H:22])([H:23])[H:24])([C:5]([H:19])([H:20])[H:21])[N:10]([H:28])[C:1](=[O:11])[C:7]([H:25])([C:3]([H:13])([H:14])[H:15])[C:4]([H:16])([H:17])[H:18]', inchi_key='PZLGTBHXTFHPCI-FIUVECHJNA-N'), OptimizationResult(type='optimization', record_id=6091439, cmiles='[H:26][C@@:8]([C:2](=[O:12])[N:9]([H:27])[C:6]([H:22])([H:23])[H:24])([C:5]([H:19])([H:20])[H:21])[N:10]([H:28])[C:1](=[O:11])[C:7]([H:25])([C:3]([H:13])([H:14])[H:15])[C:4]([H:16])([H:17])[H:18]', inchi_key='PZLGTBHXTFHPCI-FIUVECHJNA-N'), OptimizationResult(type='optimization', record_id=6091441, cmiles='[H:26][C@@:8]([C:2](=[O:12])[N:9]([H:27])[C:6]([H:22])([H:23])[H:24])([C:5]([H:19])([H:20])[H:21])[N:10]([H:28])[C:1](=[O:11])[C:7]([H:25])([C:3]([H:13])([H:14])[H:15])[C:4]([H:16])([H:17])[H:18]', inchi_key='PZLGTBHXTFHPCI-FIUVECHJNA-N'), OptimizationResult(type='optimization', record_id=6091442, cmiles='[H:26][C@@:8]([C:2](=[O:12])[N:9]([H:27])[C:6]([H:22])([H:23])[H:24])([C:5]([H:19])([H:20])[H:21])[N:10]([H:28])[C:1](=[O:11])[C:7]([H:25])([C:3]([H:13])([H:14])[H:15])[C:4]([H:16])([H:17])[H:18]', inchi_key='PZLGTBHXTFHPCI-FIUVECHJNA-N'), OptimizationResult(type='optimization', record_id=6091443, cmiles='[H:26][C@@:8]([C:2](=[O:12])[N:9]([H:27])[C:6]([H:22])([H:23])[H:24])([C:5]([H:19])([H:20])[H:21])[N:10]([H:28])[C:1](=[O:11])[C:7]([H:25])([C:3]([H:13])([H:14])[H:15])[C:4]([H:16])([H:17])[H:18]', inchi_key='PZLGTBHXTFHPCI-FIUVECHJNA-N'), OptimizationResult(type='optimization', record_id=6091444, cmiles='[H:26][C@@:8]([C:2](=[O:12])[N:9]([H:27])[C:6]([H:22])([H:23])[H:24])([C:5]([H:19])([H:20])[H:21])[N:10]([H:28])[C:1](=[O:11])[C:7]([H:25])([C:3]([H:13])([H:14])[H:15])[C:4]([H:16])([H:17])[H:18]', inchi_key='PZLGTBHXTFHPCI-FIUVECHJNA-N'), OptimizationResult(type='optimization', record_id=6091475, cmiles='[H:14][c:1]1[c:2]([c:3]([n:12]([n:11]1)[C:10]([H:28])([H:29])[H:30])[N:13]2[C:7]([C:5]([C:4]([C:6]([C:8]2([H:23])[H:24])([H:19])[H:20])([H:15])[H:16])([H:17])[H:18])([H:21])[H:22])[C:9]([H:25])([H:26])[H:27]', inchi_key='VAKNCKJSMAXZBW-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091191, cmiles='[H:17][c:1]1[c:2]([c:4]([c:8]([c:5]([c:3]1[H:19])[H:21])[n:14]2[c:9]([c:6]([c:7]([n:13]2)[H:23])[H:22])[C:10](=[O:16])[N:15]([C:11]([H:24])([H:25])[H:26])[C:12]([H:27])([H:28])[H:29])[H:20])[H:18]', inchi_key='SMOKKLNBSOGYDU-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091192, cmiles='[H:17][c:1]1[c:2]([c:4]([c:8]([c:5]([c:3]1[H:19])[H:21])[n:14]2[c:9]([c:6]([c:7]([n:13]2)[H:23])[H:22])[C:10](=[O:16])[N:15]([C:11]([H:24])([H:25])[H:26])[C:12]([H:27])([H:28])[H:29])[H:20])[H:18]', inchi_key='SMOKKLNBSOGYDU-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091193, cmiles='[H:17][c:1]1[c:2]([c:4]([c:8]([c:5]([c:3]1[H:19])[H:21])[n:14]2[c:9]([c:6]([c:7]([n:13]2)[H:23])[H:22])[C:10](=[O:16])[N:15]([C:11]([H:24])([H:25])[H:26])[C:12]([H:27])([H:28])[H:29])[H:20])[H:18]', inchi_key='SMOKKLNBSOGYDU-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091194, cmiles='[H:17][c:1]1[c:2]([c:4]([c:8]([c:5]([c:3]1[H:19])[H:21])[n:14]2[c:9]([c:6]([c:7]([n:13]2)[H:23])[H:22])[C:10](=[O:16])[N:15]([C:11]([H:24])([H:25])[H:26])[C:12]([H:27])([H:28])[H:29])[H:20])[H:18]', inchi_key='SMOKKLNBSOGYDU-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091467, cmiles='[H:17][c:1]1[c:3]([c:7]([n:13][c:9]([c:5]1[H:21])[N:15]([c:10]2[c:6]([c:2]([c:4]([c:8]([n:14]2)[H:24])[H:20])[H:18])[H:22])[C:11](=[O:16])[C:12]([H:25])([H:26])[H:27])[H:23])[H:19]', inchi_key='STONUJDBYXVEBD-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091468, cmiles='[H:17][c:1]1[c:3]([c:7]([n:13][c:9]([c:5]1[H:21])[N:15]([c:10]2[c:6]([c:2]([c:4]([c:8]([n:14]2)[H:24])[H:20])[H:18])[H:22])[C:11](=[O:16])[C:12]([H:25])([H:26])[H:27])[H:23])[H:19]', inchi_key='STONUJDBYXVEBD-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091469, cmiles='[H:17][c:1]1[c:3]([c:7]([n:13][c:9]([c:5]1[H:21])[N:15]([c:10]2[c:6]([c:2]([c:4]([c:8]([n:14]2)[H:24])[H:20])[H:18])[H:22])[C:11](=[O:16])[C:12]([H:25])([H:26])[H:27])[H:23])[H:19]', inchi_key='STONUJDBYXVEBD-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091470, cmiles='[H:17][c:1]1[c:3]([c:7]([n:13][c:9]([c:5]1[H:21])[N:15]([c:10]2[c:6]([c:2]([c:4]([c:8]([n:14]2)[H:24])[H:20])[H:18])[H:22])[C:11](=[O:16])[C:12]([H:25])([H:26])[H:27])[H:23])[H:19]', inchi_key='STONUJDBYXVEBD-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091471, cmiles='[H:17][c:1]1[c:3]([c:7]([n:13][c:9]([c:5]1[H:21])[N:15]([c:10]2[c:6]([c:2]([c:4]([c:8]([n:14]2)[H:24])[H:20])[H:18])[H:22])[C:11](=[O:16])[C:12]([H:25])([H:26])[H:27])[H:23])[H:19]', inchi_key='STONUJDBYXVEBD-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091472, cmiles='[H:17][c:1]1[c:3]([c:7]([n:13][c:9]([c:5]1[H:21])[N:15]([c:10]2[c:6]([c:2]([c:4]([c:8]([n:14]2)[H:24])[H:20])[H:18])[H:22])[C:11](=[O:16])[C:12]([H:25])([H:26])[H:27])[H:23])[H:19]', inchi_key='STONUJDBYXVEBD-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091378, cmiles='[H:24][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:18])([H:19])[H:20])[C:6]([H:21])([H:22])[H:23])([C:4]([H:15])([H:16])[H:17])[N:8]([H:25])[C:1](=[O:10])[C:3]([H:12])([H:13])[H:14]', inchi_key='RTLKLCHUVKNOPB-ZEYBBFMUNA-N'), OptimizationResult(type='optimization', record_id=6091379, cmiles='[H:24][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:18])([H:19])[H:20])[C:6]([H:21])([H:22])[H:23])([C:4]([H:15])([H:16])[H:17])[N:8]([H:25])[C:1](=[O:10])[C:3]([H:12])([H:13])[H:14]', inchi_key='RTLKLCHUVKNOPB-ZEYBBFMUNA-N'), OptimizationResult(type='optimization', record_id=6091380, cmiles='[H:24][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:18])([H:19])[H:20])[C:6]([H:21])([H:22])[H:23])([C:4]([H:15])([H:16])[H:17])[N:8]([H:25])[C:1](=[O:10])[C:3]([H:12])([H:13])[H:14]', inchi_key='RTLKLCHUVKNOPB-ZEYBBFMUNA-N'), OptimizationResult(type='optimization', record_id=6091381, cmiles='[H:24][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:18])([H:19])[H:20])[C:6]([H:21])([H:22])[H:23])([C:4]([H:15])([H:16])[H:17])[N:8]([H:25])[C:1](=[O:10])[C:3]([H:12])([H:13])[H:14]', inchi_key='RTLKLCHUVKNOPB-ZEYBBFMUNA-N'), OptimizationResult(type='optimization', record_id=6091382, cmiles='[H:24][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:18])([H:19])[H:20])[C:6]([H:21])([H:22])[H:23])([C:4]([H:15])([H:16])[H:17])[N:8]([H:25])[C:1](=[O:10])[C:3]([H:12])([H:13])[H:14]', inchi_key='RTLKLCHUVKNOPB-ZEYBBFMUNA-N'), OptimizationResult(type='optimization', record_id=6091383, cmiles='[H:24][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:18])([H:19])[H:20])[C:6]([H:21])([H:22])[H:23])([C:4]([H:15])([H:16])[H:17])[N:8]([H:25])[C:1](=[O:10])[C:3]([H:12])([H:13])[H:14]', inchi_key='RTLKLCHUVKNOPB-ZEYBBFMUNA-N'), OptimizationResult(type='optimization', record_id=6091446, cmiles='[H:14][c:1]1[c:2]([c:4]([o:13][c:3]1[H:16])/[C:8](=[C:6]\\\\2/[C:7](=[O:12])[N:11]([C:5](=[N:10]2)[H:17])[C:9]([H:19])([H:20])[H:21])/[H:18])[H:15]', inchi_key='WSPRZAHDJPBSPB-YVMONPNENA-N'), OptimizationResult(type='optimization', record_id=6091239, cmiles='[H:15][C:2]1([C:4]([N:12]([C:5]([C:3]([N:11]1[C:8]([H:29])([H:30])[H:31])([H:17])[H:18])([H:21])[H:22])[C:9]([H:32])([H:33])[C@@:10]([H:34])([C:7]([H:26])([H:27])[H:28])[N:13]([H:35])[C:1](=[O:14])[C:6]([H:23])([H:24])[H:25])([H:19])[H:20])[H:16]', inchi_key='ZZGJGLCJHBCFTH-XQLVUEOTNA-N'), OptimizationResult(type='optimization', record_id=6091240, cmiles='[H:15][C:2]1([C:4]([N:12]([C:5]([C:3]([N:11]1[C:8]([H:29])([H:30])[H:31])([H:17])[H:18])([H:21])[H:22])[C:9]([H:32])([H:33])[C@@:10]([H:34])([C:7]([H:26])([H:27])[H:28])[N:13]([H:35])[C:1](=[O:14])[C:6]([H:23])([H:24])[H:25])([H:19])[H:20])[H:16]', inchi_key='ZZGJGLCJHBCFTH-XQLVUEOTNA-N'), OptimizationResult(type='optimization', record_id=6091241, cmiles='[H:15][C:2]1([C:4]([N:12]([C:5]([C:3]([N:11]1[C:8]([H:29])([H:30])[H:31])([H:17])[H:18])([H:21])[H:22])[C:9]([H:32])([H:33])[C@@:10]([H:34])([C:7]([H:26])([H:27])[H:28])[N:13]([H:35])[C:1](=[O:14])[C:6]([H:23])([H:24])[H:25])([H:19])[H:20])[H:16]', inchi_key='ZZGJGLCJHBCFTH-XQLVUEOTNA-N'), OptimizationResult(type='optimization', record_id=6091242, cmiles='[H:15][C:2]1([C:4]([N:12]([C:5]([C:3]([N:11]1[C:8]([H:29])([H:30])[H:31])([H:17])[H:18])([H:21])[H:22])[C:9]([H:32])([H:33])[C@@:10]([H:34])([C:7]([H:26])([H:27])[H:28])[N:13]([H:35])[C:1](=[O:14])[C:6]([H:23])([H:24])[H:25])([H:19])[H:20])[H:16]', inchi_key='ZZGJGLCJHBCFTH-XQLVUEOTNA-N'), OptimizationResult(type='optimization', record_id=6091243, cmiles='[H:15][C:2]1([C:4]([N:12]([C:5]([C:3]([N:11]1[C:8]([H:29])([H:30])[H:31])([H:17])[H:18])([H:21])[H:22])[C:9]([H:32])([H:33])[C@@:10]([H:34])([C:7]([H:26])([H:27])[H:28])[N:13]([H:35])[C:1](=[O:14])[C:6]([H:23])([H:24])[H:25])([H:19])[H:20])[H:16]', inchi_key='ZZGJGLCJHBCFTH-XQLVUEOTNA-N'), OptimizationResult(type='optimization', record_id=6091244, cmiles='[H:15][C:2]1([C:4]([N:12]([C:5]([C:3]([N:11]1[C:8]([H:29])([H:30])[H:31])([H:17])[H:18])([H:21])[H:22])[C:9]([H:32])([H:33])[C@@:10]([H:34])([C:7]([H:26])([H:27])[H:28])[N:13]([H:35])[C:1](=[O:14])[C:6]([H:23])([H:24])[H:25])([H:19])[H:20])[H:16]', inchi_key='ZZGJGLCJHBCFTH-XQLVUEOTNA-N'), OptimizationResult(type='optimization', record_id=6091245, cmiles='[H:15][C:2]1([C:4]([N:12]([C:5]([C:3]([N:11]1[C:8]([H:29])([H:30])[H:31])([H:17])[H:18])([H:21])[H:22])[C:9]([H:32])([H:33])[C@@:10]([H:34])([C:7]([H:26])([H:27])[H:28])[N:13]([H:35])[C:1](=[O:14])[C:6]([H:23])([H:24])[H:25])([H:19])[H:20])[H:16]', inchi_key='ZZGJGLCJHBCFTH-XQLVUEOTNA-N'), OptimizationResult(type='optimization', record_id=6091424, cmiles='[H:32][C@:10]1([C:4]([C:2]([C:3]([C:5]([N:12]1[H:36])([H:22])[H:23])([H:18])[H:19])([H:16])[H:17])([H:20])[H:21])[C:1](=[O:15])[N:13]2[C:6]([C:8]([N:14]([C:9]([C:7]2([H:26])[H:27])([H:30])[H:31])[C:11]([H:33])([H:34])[H:35])([H:28])[H:29])([H:24])[H:25]', inchi_key='FYWRPAOGEFKWIK-JTQLQIEINA-N'), OptimizationResult(type='optimization', record_id=6091425, cmiles='[H:32][C@:10]1([C:4]([C:2]([C:3]([C:5]([N:12]1[H:36])([H:22])[H:23])([H:18])[H:19])([H:16])[H:17])([H:20])[H:21])[C:1](=[O:15])[N:13]2[C:6]([C:8]([N:14]([C:9]([C:7]2([H:26])[H:27])([H:30])[H:31])[C:11]([H:33])([H:34])[H:35])([H:28])[H:29])([H:24])[H:25]', inchi_key='FYWRPAOGEFKWIK-JTQLQIEINA-N'), OptimizationResult(type='optimization', record_id=6091426, cmiles='[H:32][C@:10]1([C:4]([C:2]([C:3]([C:5]([N:12]1[H:36])([H:22])[H:23])([H:18])[H:19])([H:16])[H:17])([H:20])[H:21])[C:1](=[O:15])[N:13]2[C:6]([C:8]([N:14]([C:9]([C:7]2([H:26])[H:27])([H:30])[H:31])[C:11]([H:33])([H:34])[H:35])([H:28])[H:29])([H:24])[H:25]', inchi_key='FYWRPAOGEFKWIK-JTQLQIEINA-N'), OptimizationResult(type='optimization', record_id=6091398, cmiles='[H:18][c:1]1[c:2]([c:4]([n:13]([c:5](=[O:16])[c:3]1[H:20])[C:12]([H:33])([H:34])[C:6](=[O:17])[N:14]2[C:7]([C:9]([N:15]([C:10]([C:8]2([H:24])[H:25])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])([H:26])[H:27])([H:22])[H:23])[H:21])[H:19]', inchi_key='KPORSZBRYZBEKC-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091399, cmiles='[H:18][c:1]1[c:2]([c:4]([n:13]([c:5](=[O:16])[c:3]1[H:20])[C:12]([H:33])([H:34])[C:6](=[O:17])[N:14]2[C:7]([C:9]([N:15]([C:10]([C:8]2([H:24])[H:25])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])([H:26])[H:27])([H:22])[H:23])[H:21])[H:19]', inchi_key='KPORSZBRYZBEKC-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091400, cmiles='[H:18][c:1]1[c:2]([c:4]([n:13]([c:5](=[O:16])[c:3]1[H:20])[C:12]([H:33])([H:34])[C:6](=[O:17])[N:14]2[C:7]([C:9]([N:15]([C:10]([C:8]2([H:24])[H:25])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])([H:26])[H:27])([H:22])[H:23])[H:21])[H:19]', inchi_key='KPORSZBRYZBEKC-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091401, cmiles='[H:18][c:1]1[c:2]([c:4]([n:13]([c:5](=[O:16])[c:3]1[H:20])[C:12]([H:33])([H:34])[C:6](=[O:17])[N:14]2[C:7]([C:9]([N:15]([C:10]([C:8]2([H:24])[H:25])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])([H:26])[H:27])([H:22])[H:23])[H:21])[H:19]', inchi_key='KPORSZBRYZBEKC-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091402, cmiles='[H:18][c:1]1[c:2]([c:4]([n:13]([c:5](=[O:16])[c:3]1[H:20])[C:12]([H:33])([H:34])[C:6](=[O:17])[N:14]2[C:7]([C:9]([N:15]([C:10]([C:8]2([H:24])[H:25])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])([H:26])[H:27])([H:22])[H:23])[H:21])[H:19]', inchi_key='KPORSZBRYZBEKC-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091403, cmiles='[H:18][c:1]1[c:2]([c:4]([n:13]([c:5](=[O:16])[c:3]1[H:20])[C:12]([H:33])([H:34])[C:6](=[O:17])[N:14]2[C:7]([C:9]([N:15]([C:10]([C:8]2([H:24])[H:25])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])([H:26])[H:27])([H:22])[H:23])[H:21])[H:19]', inchi_key='KPORSZBRYZBEKC-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091404, cmiles='[H:18][c:1]1[c:2]([c:4]([n:13]([c:5](=[O:16])[c:3]1[H:20])[C:12]([H:33])([H:34])[C:6](=[O:17])[N:14]2[C:7]([C:9]([N:15]([C:10]([C:8]2([H:24])[H:25])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])([H:26])[H:27])([H:22])[H:23])[H:21])[H:19]', inchi_key='KPORSZBRYZBEKC-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091405, cmiles='[H:18][c:1]1[c:2]([c:4]([n:13]([c:5](=[O:16])[c:3]1[H:20])[C:12]([H:33])([H:34])[C:6](=[O:17])[N:14]2[C:7]([C:9]([N:15]([C:10]([C:8]2([H:24])[H:25])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])([H:26])[H:27])([H:22])[H:23])[H:21])[H:19]', inchi_key='KPORSZBRYZBEKC-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091287, cmiles='[H:14][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:16])[H:18])[C@@:10]([H:24])([C:9]([H:22])([H:23])[N:11]([H:25])[C:7](=[O:12])[C:8]([H:19])([H:20])[H:21])[O:13][H:26])[H:17])[H:15]', inchi_key='KJCJYQYRPOJUKJ-WASXASFCNA-N'), OptimizationResult(type='optimization', record_id=6091406, cmiles='[H:18][c:1]1[c:2]([c:4]([n:13]([c:5](=[O:16])[c:3]1[H:20])[C:12]([H:33])([H:34])[C:6](=[O:17])[N:14]2[C:7]([C:9]([N:15]([C:10]([C:8]2([H:24])[H:25])([H:28])[H:29])[C:11]([H:30])([H:31])[H:32])([H:26])[H:27])([H:22])[H:23])[H:21])[H:19]', inchi_key='KPORSZBRYZBEKC-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091465, cmiles='[H:22][C:5]1([C@:10]2([C:6]([C:4]([C:7]([N:13]2[C:1](=[O:15])[C:11]([H:32])([H:33])[H:34])([H:26])[H:27])([H:20])[H:21])([H:24])[H:25])[C:9]([N@:14]([C:8]([C:3]([C:2]1([H:16])[H:17])([H:18])[H:19])([H:28])[H:29])[C:12]([H:35])([H:36])[H:37])([H:30])[H:31])[H:23]', inchi_key='YLEOTUOSOXAYQY-LBPRGKRZNA-N'), OptimizationResult(type='optimization', record_id=6091435, cmiles='[H:17][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:19])[c:9](=[O:15])[c:7]([c:5]([n:13]2[C:11]([H:22])([H:23])[H:24])[H:21])[C:10](=[O:16])[N:14]([H:28])[C:12]([H:25])([H:26])[H:27])[H:20])[H:18]', inchi_key='YMPPSNXXEOIRQU-NDKGDYFDNA-N'), OptimizationResult(type='optimization', record_id=6091436, cmiles='[H:17][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:19])[c:9](=[O:15])[c:7]([c:5]([n:13]2[C:11]([H:22])([H:23])[H:24])[H:21])[C:10](=[O:16])[N:14]([H:28])[C:12]([H:25])([H:26])[H:27])[H:20])[H:18]', inchi_key='YMPPSNXXEOIRQU-NDKGDYFDNA-N'), OptimizationResult(type='optimization', record_id=6091197, cmiles='[H:15][c:1]1[c:2]([n:11][c:4]([n:12][c:3]1[H:17])[N:14]([H:30])[C:9]2([C:5]([C:7]([N:13]([C:8]([C:6]2([H:20])[H:21])([H:24])[H:25])[C:10]([H:27])([H:28])[H:29])([H:22])[H:23])([H:18])[H:19])[H:26])[H:16]', inchi_key='QHWGRLHMSVAKKY-NDKGDYFDNA-N'), OptimizationResult(type='optimization', record_id=6091198, cmiles='[H:15][c:1]1[c:2]([n:11][c:4]([n:12][c:3]1[H:17])[N:14]([H:30])[C:9]2([C:5]([C:7]([N:13]([C:8]([C:6]2([H:20])[H:21])([H:24])[H:25])[C:10]([H:27])([H:28])[H:29])([H:22])[H:23])([H:18])[H:19])[H:26])[H:16]', inchi_key='QHWGRLHMSVAKKY-NDKGDYFDNA-N'), OptimizationResult(type='optimization', record_id=6091199, cmiles='[H:15][c:1]1[c:2]([n:11][c:4]([n:12][c:3]1[H:17])[N:14]([H:30])[C:9]2([C:5]([C:7]([N:13]([C:8]([C:6]2([H:20])[H:21])([H:24])[H:25])[C:10]([H:27])([H:28])[H:29])([H:22])[H:23])([H:18])[H:19])[H:26])[H:16]', inchi_key='QHWGRLHMSVAKKY-NDKGDYFDNA-N'), OptimizationResult(type='optimization', record_id=6091478, cmiles='[H:19][C:4]1([c:1]2[c:2]([n:14][c:3]([n:15]2[C:11]([H:33])([H:34])[H:35])[N:17]3[C:8]([C:6]([C:5]([C:7]([C:9]3([H:29])[H:30])([H:25])[H:26])([H:21])[H:22])([H:23])[H:24])([H:27])[H:28])[N@:16]([C:10]([N@:18]1[C:13]([H:39])([H:40])[H:41])([H:31])[H:32])[C:12]([H:36])([H:37])[H:38])[H:20]', inchi_key='OSSJJLWWCLBELJ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091448, cmiles='[H:13][c:1]1[c:2]([n:9][c:4]([c:3]([n:8]1)[C:5](=[O:12])[N:11]([H:22])[C:7]([H:18])([H:19])[H:20])[N:10]([H:21])[C:6]([H:15])([H:16])[H:17])[H:14]', inchi_key='QLMDNUNMUMHIAO-DEPUQRHONA-N'), OptimizationResult(type='optimization', record_id=6091449, cmiles='[H:13][c:1]1[c:2]([n:9][c:4]([c:3]([n:8]1)[C:5](=[O:12])[N:11]([H:22])[C:7]([H:18])([H:19])[H:20])[N:10]([H:21])[C:6]([H:15])([H:16])[H:17])[H:14]', inchi_key='QLMDNUNMUMHIAO-DEPUQRHONA-N'), OptimizationResult(type='optimization', record_id=6091362, cmiles='[H:15][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:17])[H:19])[O:14][C:11]([H:24])([H:25])[C:9]2=[N:12][C:10]([C:7](=[C:8]([N:13]2[H:26])[H:21])[H:20])([H:22])[H:23])[H:18])[H:16]', inchi_key='ANXGEYRLDAILTH-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=6091363, cmiles='[H:15][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:17])[H:19])[O:14][C:11]([H:24])([H:25])[C:9]2=[N:12][C:10]([C:7](=[C:8]([N:13]2[H:26])[H:21])[H:20])([H:22])[H:23])[H:18])[H:16]', inchi_key='ANXGEYRLDAILTH-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=6091364, cmiles='[H:15][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:17])[H:19])[O:14][C:11]([H:24])([H:25])[C:9]2=[N:12][C:10]([C:7](=[C:8]([N:13]2[H:26])[H:21])[H:20])([H:22])[H:23])[H:18])[H:16]', inchi_key='ANXGEYRLDAILTH-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=6091201, cmiles='[H:18][c:1]1[c:2]([c:6]([c:10]2[c:9]([c:5]1[H:22])[C@:14]([C:12]([C:13]([O:17]2)([H:28])[H:29])([H:26])[H:27])([H:30])[N:16]([H:31])[c:11]3[c:7]([c:3]([c:4]([c:8]([n:15]3)[H:25])[H:21])[H:20])[H:24])[H:23])[H:19]', inchi_key='MYKMQNNSQCAQMH-MECQSIQINA-N'), OptimizationResult(type='optimization', record_id=6091202, cmiles='[H:18][c:1]1[c:2]([c:6]([c:10]2[c:9]([c:5]1[H:22])[C@:14]([C:12]([C:13]([O:17]2)([H:28])[H:29])([H:26])[H:27])([H:30])[N:16]([H:31])[c:11]3[c:7]([c:3]([c:4]([c:8]([n:15]3)[H:25])[H:21])[H:20])[H:24])[H:23])[H:19]', inchi_key='MYKMQNNSQCAQMH-MECQSIQINA-N'), OptimizationResult(type='optimization', record_id=6091203, cmiles='[H:18][c:1]1[c:2]([c:6]([c:10]2[c:9]([c:5]1[H:22])[C@:14]([C:12]([C:13]([O:17]2)([H:28])[H:29])([H:26])[H:27])([H:30])[N:16]([H:31])[c:11]3[c:7]([c:3]([c:4]([c:8]([n:15]3)[H:25])[H:21])[H:20])[H:24])[H:23])[H:19]', inchi_key='MYKMQNNSQCAQMH-MECQSIQINA-N'), OptimizationResult(type='optimization', record_id=6091204, cmiles='[H:18][c:1]1[c:2]([c:6]([c:10]2[c:9]([c:5]1[H:22])[C@:14]([C:12]([C:13]([O:17]2)([H:28])[H:29])([H:26])[H:27])([H:30])[N:16]([H:31])[c:11]3[c:7]([c:3]([c:4]([c:8]([n:15]3)[H:25])[H:21])[H:20])[H:24])[H:23])[H:19]', inchi_key='MYKMQNNSQCAQMH-MECQSIQINA-N'), OptimizationResult(type='optimization', record_id=6091205, cmiles='[H:18][c:1]1[c:2]([c:6]([c:10]2[c:9]([c:5]1[H:22])[C@:14]([C:12]([C:13]([O:17]2)([H:28])[H:29])([H:26])[H:27])([H:30])[N:16]([H:31])[c:11]3[c:7]([c:3]([c:4]([c:8]([n:15]3)[H:25])[H:21])[H:20])[H:24])[H:23])[H:19]', inchi_key='MYKMQNNSQCAQMH-MECQSIQINA-N'), OptimizationResult(type='optimization', record_id=6091206, cmiles='[H:18][c:1]1[c:2]([c:6]([c:10]2[c:9]([c:5]1[H:22])[C@:14]([C:12]([C:13]([O:17]2)([H:28])[H:29])([H:26])[H:27])([H:30])[N:16]([H:31])[c:11]3[c:7]([c:3]([c:4]([c:8]([n:15]3)[H:25])[H:21])[H:20])[H:24])[H:23])[H:19]', inchi_key='MYKMQNNSQCAQMH-MECQSIQINA-N'), OptimizationResult(type='optimization', record_id=6091476, cmiles='[H:19][C:4]1([c:1]2[c:2]([n:13][c:3]([n:14]2[C:10]([H:31])([H:32])[H:33])[N:17]3[C:5]([C:7]([N:18]([C:8]([C:6]3([H:23])[H:24])([H:27])[H:28])[C:12]([H:37])([H:38])[H:39])([H:25])[H:26])([H:21])[H:22])[N@:16]([C:9]([N:15]1[H:40])([H:29])[H:30])[C:11]([H:34])([H:35])[H:36])[H:20]', inchi_key='PURNRQYQUQNZQQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091288, cmiles='[H:14][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:16])[H:18])[C@@:10]([H:24])([C:9]([H:22])([H:23])[N:11]([H:25])[C:7](=[O:12])[C:8]([H:19])([H:20])[H:21])[O:13][H:26])[H:17])[H:15]', inchi_key='KJCJYQYRPOJUKJ-WASXASFCNA-N'), OptimizationResult(type='optimization', record_id=6091477, cmiles='[H:19][C:4]1([c:1]2[c:2]([n:13][c:3]([n:14]2[C:10]([H:31])([H:32])[H:33])[N:17]3[C:5]([C:7]([N:18]([C:8]([C:6]3([H:23])[H:24])([H:27])[H:28])[C:12]([H:37])([H:38])[H:39])([H:25])[H:26])([H:21])[H:22])[N@:16]([C:9]([N:15]1[H:40])([H:29])[H:30])[C:11]([H:34])([H:35])[H:36])[H:20]', inchi_key='PURNRQYQUQNZQQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091177, cmiles='[H:14][c:1]1[c:2]([n:11][n:12][c:4]([c:3]1[C:9]([H:23])([H:24])[H:25])[N@@:13]2[C@:8]([C:6]([C:5]([C:7]2([H:20])[H:21])([H:16])[H:17])([H:18])[H:19])([H:22])[C:10]([H:26])([H:27])[H:28])[H:15]', inchi_key='NJFJCISIVGIFFH-SECBINFHNA-N'), OptimizationResult(type='optimization', record_id=6091178, cmiles='[H:14][c:1]1[c:2]([n:11][n:12][c:4]([c:3]1[C:9]([H:23])([H:24])[H:25])[N@@:13]2[C@:8]([C:6]([C:5]([C:7]2([H:20])[H:21])([H:16])[H:17])([H:18])[H:19])([H:22])[C:10]([H:26])([H:27])[H:28])[H:15]', inchi_key='NJFJCISIVGIFFH-SECBINFHNA-N'), OptimizationResult(type='optimization', record_id=6091369, cmiles='[H:14][c:1]1[c:2]([c:4]([c:8]([c:7]([c:3]1[H:16])[c:9]2[n:11][c:5]([c:6]([n:12]2[H:23])[H:19])[H:18])[O:13][C:10]([H:20])([H:21])[H:22])[H:17])[H:15]', inchi_key='JVCBVNUOEFLXGK-WXRBYKJCNA-N'), OptimizationResult(type='optimization', record_id=6091200, cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[n:14]2[c:7]([n:12][n:13][c:8]2[C:10]([H:23])([H:24])[H:25])[C:9]([H:20])([H:21])[H:22])[O:15][C:11]([H:26])([H:27])[H:28])[H:19])[H:17]', inchi_key='OVVNZUVQGVTDRA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091285, cmiles='[H:14][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:16])[H:18])[C@@:10]([H:24])([C:9]([H:22])([H:23])[N:11]([H:25])[C:7](=[O:12])[C:8]([H:19])([H:20])[H:21])[O:13][H:26])[H:17])[H:15]', inchi_key='KJCJYQYRPOJUKJ-WASXASFCNA-N'), OptimizationResult(type='optimization', record_id=6091286, cmiles='[H:14][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:16])[H:18])[C@@:10]([H:24])([C:9]([H:22])([H:23])[N:11]([H:25])[C:7](=[O:12])[C:8]([H:19])([H:20])[H:21])[O:13][H:26])[H:17])[H:15]', inchi_key='KJCJYQYRPOJUKJ-WASXASFCNA-N'), OptimizationResult(type='optimization', record_id=6091289, cmiles='[H:14][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:16])[H:18])[C@@:10]([H:24])([C:9]([H:22])([H:23])[N:11]([H:25])[C:7](=[O:12])[C:8]([H:19])([H:20])[H:21])[O:13][H:26])[H:17])[H:15]', inchi_key='KJCJYQYRPOJUKJ-WASXASFCNA-N'), OptimizationResult(type='optimization', record_id=6091290, cmiles='[H:14][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:16])[H:18])[C@@:10]([H:24])([C:9]([H:22])([H:23])[N:11]([H:25])[C:7](=[O:12])[C:8]([H:19])([H:20])[H:21])[O:13][H:26])[H:17])[H:15]', inchi_key='KJCJYQYRPOJUKJ-WASXASFCNA-N'), OptimizationResult(type='optimization', record_id=6091291, cmiles='[H:14][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:16])[H:18])[C@@:10]([H:24])([C:9]([H:22])([H:23])[N:11]([H:25])[C:7](=[O:12])[C:8]([H:19])([H:20])[H:21])[O:13][H:26])[H:17])[H:15]', inchi_key='KJCJYQYRPOJUKJ-WASXASFCNA-N'), OptimizationResult(type='optimization', record_id=6091292, cmiles='[H:14][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:16])[H:18])[C@@:10]([H:24])([C:9]([H:22])([H:23])[N:11]([H:25])[C:7](=[O:12])[C:8]([H:19])([H:20])[H:21])[O:13][H:26])[H:17])[H:15]', inchi_key='KJCJYQYRPOJUKJ-WASXASFCNA-N'), OptimizationResult(type='optimization', record_id=6091293, cmiles='[H:14][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:16])[H:18])[C@@:10]([H:24])([C:9]([H:22])([H:23])[N:11]([H:25])[C:7](=[O:12])[C:8]([H:19])([H:20])[H:21])[O:13][H:26])[H:17])[H:15]', inchi_key='KJCJYQYRPOJUKJ-WASXASFCNA-N'), OptimizationResult(type='optimization', record_id=6091306, cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[C@@:10]([H:26])([C@@:11]([H:27])([C:9]([H:24])([H:25])[O:14][H:29])[N:12]([H:28])[C:7](=[O:13])[C:8]([H:21])([H:22])[H:23])[O:15][H:30])[H:19])[H:17]', inchi_key='CCTYSLWJSAHBMD-CQSFDIDMNA-N'), OptimizationResult(type='optimization', record_id=6091307, cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[C@@:10]([H:26])([C@@:11]([H:27])([C:9]([H:24])([H:25])[O:14][H:29])[N:12]([H:28])[C:7](=[O:13])[C:8]([H:21])([H:22])[H:23])[O:15][H:30])[H:19])[H:17]', inchi_key='CCTYSLWJSAHBMD-CQSFDIDMNA-N'), OptimizationResult(type='optimization', record_id=6091308, cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[C@@:10]([H:26])([C@@:11]([H:27])([C:9]([H:24])([H:25])[O:14][H:29])[N:12]([H:28])[C:7](=[O:13])[C:8]([H:21])([H:22])[H:23])[O:15][H:30])[H:19])[H:17]', inchi_key='CCTYSLWJSAHBMD-CQSFDIDMNA-N'), OptimizationResult(type='optimization', record_id=6091309, cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[C@@:10]([H:26])([C@@:11]([H:27])([C:9]([H:24])([H:25])[O:14][H:29])[N:12]([H:28])[C:7](=[O:13])[C:8]([H:21])([H:22])[H:23])[O:15][H:30])[H:19])[H:17]', inchi_key='CCTYSLWJSAHBMD-CQSFDIDMNA-N'), OptimizationResult(type='optimization', record_id=6091310, cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[C@@:10]([H:26])([C@@:11]([H:27])([C:9]([H:24])([H:25])[O:14][H:29])[N:12]([H:28])[C:7](=[O:13])[C:8]([H:21])([H:22])[H:23])[O:15][H:30])[H:19])[H:17]', inchi_key='CCTYSLWJSAHBMD-CQSFDIDMNA-N'), OptimizationResult(type='optimization', record_id=6091311, cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[C@@:10]([H:26])([C@@:11]([H:27])([C:9]([H:24])([H:25])[O:14][H:29])[N:12]([H:28])[C:7](=[O:13])[C:8]([H:21])([H:22])[H:23])[O:15][H:30])[H:19])[H:17]', inchi_key='CCTYSLWJSAHBMD-CQSFDIDMNA-N'), OptimizationResult(type='optimization', record_id=6091312, cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[C@@:10]([H:26])([C@@:11]([H:27])([C:9]([H:24])([H:25])[O:14][H:29])[N:12]([H:28])[C:7](=[O:13])[C:8]([H:21])([H:22])[H:23])[O:15][H:30])[H:19])[H:17]', inchi_key='CCTYSLWJSAHBMD-CQSFDIDMNA-N'), OptimizationResult(type='optimization', record_id=6091313, cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[C@@:10]([H:26])([C@@:11]([H:27])([C:9]([H:24])([H:25])[O:14][H:29])[N:12]([H:28])[C:7](=[O:13])[C:8]([H:21])([H:22])[H:23])[O:15][H:30])[H:19])[H:17]', inchi_key='CCTYSLWJSAHBMD-CQSFDIDMNA-N'), OptimizationResult(type='optimization', record_id=6091314, cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[C@@:10]([H:26])([C@@:11]([H:27])([C:9]([H:24])([H:25])[O:14][H:29])[N:12]([H:28])[C:7](=[O:13])[C:8]([H:21])([H:22])[H:23])[O:15][H:30])[H:19])[H:17]', inchi_key='CCTYSLWJSAHBMD-CQSFDIDMNA-N'), OptimizationResult(type='optimization', record_id=6091315, cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[C@@:10]([H:26])([C@@:11]([H:27])([C:9]([H:24])([H:25])[O:14][H:29])[N:12]([H:28])[C:7](=[O:13])[C:8]([H:21])([H:22])[H:23])[O:15][H:30])[H:19])[H:17]', inchi_key='CCTYSLWJSAHBMD-CQSFDIDMNA-N'), OptimizationResult(type='optimization', record_id=6091316, cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[C@@:10]([H:26])([C@@:11]([H:27])([C:9]([H:24])([H:25])[O:14][H:29])[N:12]([H:28])[C:7](=[O:13])[C:8]([H:21])([H:22])[H:23])[O:15][H:30])[H:19])[H:17]', inchi_key='CCTYSLWJSAHBMD-CQSFDIDMNA-N'), OptimizationResult(type='optimization', record_id=6091317, cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[C@@:10]([H:26])([C@@:11]([H:27])([C:9]([H:24])([H:25])[O:14][H:29])[N:12]([H:28])[C:7](=[O:13])[C:8]([H:21])([H:22])[H:23])[O:15][H:30])[H:19])[H:17]', inchi_key='CCTYSLWJSAHBMD-CQSFDIDMNA-N'), OptimizationResult(type='optimization', record_id=6091318, cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[C@@:10]([H:26])([C@@:11]([H:27])([C:9]([H:24])([H:25])[O:14][H:29])[N:12]([H:28])[C:7](=[O:13])[C:8]([H:21])([H:22])[H:23])[O:15][H:30])[H:19])[H:17]', inchi_key='CCTYSLWJSAHBMD-CQSFDIDMNA-N'), OptimizationResult(type='optimization', record_id=6091319, cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[C@@:10]([H:26])([C@@:11]([H:27])([C:9]([H:24])([H:25])[O:14][H:29])[N:12]([H:28])[C:7](=[O:13])[C:8]([H:21])([H:22])[H:23])[O:15][H:30])[H:19])[H:17]', inchi_key='CCTYSLWJSAHBMD-CQSFDIDMNA-N'), OptimizationResult(type='optimization', record_id=6091320, cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[C@@:10]([H:26])([C@@:11]([H:27])([C:9]([H:24])([H:25])[O:14][H:29])[N:12]([H:28])[C:7](=[O:13])[C:8]([H:21])([H:22])[H:23])[O:15][H:30])[H:19])[H:17]', inchi_key='CCTYSLWJSAHBMD-CQSFDIDMNA-N'), OptimizationResult(type='optimization', record_id=6091321, cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[C@@:10]([H:26])([C@@:11]([H:27])([C:9]([H:24])([H:25])[O:14][H:29])[N:12]([H:28])[C:7](=[O:13])[C:8]([H:21])([H:22])[H:23])[O:15][H:30])[H:19])[H:17]', inchi_key='CCTYSLWJSAHBMD-CQSFDIDMNA-N'), OptimizationResult(type='optimization', record_id=6091322, cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[C@@:10]([H:26])([C@@:11]([H:27])([C:9]([H:24])([H:25])[O:14][H:29])[N:12]([H:28])[C:7](=[O:13])[C:8]([H:21])([H:22])[H:23])[O:15][H:30])[H:19])[H:17]', inchi_key='CCTYSLWJSAHBMD-CQSFDIDMNA-N'), OptimizationResult(type='optimization', record_id=6091323, cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[C@@:10]([H:26])([C@@:11]([H:27])([C:9]([H:24])([H:25])[O:14][H:29])[N:12]([H:28])[C:7](=[O:13])[C:8]([H:21])([H:22])[H:23])[O:15][H:30])[H:19])[H:17]', inchi_key='CCTYSLWJSAHBMD-CQSFDIDMNA-N'), OptimizationResult(type='optimization', record_id=6091265, cmiles='[H:19][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:21])[N:15]2[C:9](=[O:16])[C:7]3=[C:8]([C:10]2=[O:17])[C:12]([C:14]([C:13]([C:11]3([H:23])[H:24])([H:27])[H:28])([H:29])[H:30])([H:25])[H:26])[F:18])[H:22])[H:20]', inchi_key='PINAKBXFAZUJBZ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091249, cmiles='[H:25][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:19])([H:20])[H:21])[O:12][C:6]([H:22])([H:23])[H:24])([C:4]([H:16])([H:17])[H:18])[N:8]([H:26])[C:1](=[O:10])[C:3]([H:13])([H:14])[H:15]', inchi_key='RHVOGIHWWMMHOM-ZEYBBFMUNA-N'), OptimizationResult(type='optimization', record_id=6091250, cmiles='[H:25][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:19])([H:20])[H:21])[O:12][C:6]([H:22])([H:23])[H:24])([C:4]([H:16])([H:17])[H:18])[N:8]([H:26])[C:1](=[O:10])[C:3]([H:13])([H:14])[H:15]', inchi_key='RHVOGIHWWMMHOM-ZEYBBFMUNA-N'), OptimizationResult(type='optimization', record_id=6091251, cmiles='[H:25][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:19])([H:20])[H:21])[O:12][C:6]([H:22])([H:23])[H:24])([C:4]([H:16])([H:17])[H:18])[N:8]([H:26])[C:1](=[O:10])[C:3]([H:13])([H:14])[H:15]', inchi_key='RHVOGIHWWMMHOM-ZEYBBFMUNA-N'), OptimizationResult(type='optimization', record_id=6091252, cmiles='[H:25][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:19])([H:20])[H:21])[O:12][C:6]([H:22])([H:23])[H:24])([C:4]([H:16])([H:17])[H:18])[N:8]([H:26])[C:1](=[O:10])[C:3]([H:13])([H:14])[H:15]', inchi_key='RHVOGIHWWMMHOM-ZEYBBFMUNA-N'), OptimizationResult(type='optimization', record_id=6091253, cmiles='[H:25][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:19])([H:20])[H:21])[O:12][C:6]([H:22])([H:23])[H:24])([C:4]([H:16])([H:17])[H:18])[N:8]([H:26])[C:1](=[O:10])[C:3]([H:13])([H:14])[H:15]', inchi_key='RHVOGIHWWMMHOM-ZEYBBFMUNA-N'), OptimizationResult(type='optimization', record_id=6091254, cmiles='[H:25][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:19])([H:20])[H:21])[O:12][C:6]([H:22])([H:23])[H:24])([C:4]([H:16])([H:17])[H:18])[N:8]([H:26])[C:1](=[O:10])[C:3]([H:13])([H:14])[H:15]', inchi_key='RHVOGIHWWMMHOM-ZEYBBFMUNA-N'), OptimizationResult(type='optimization', record_id=6091255, cmiles='[H:25][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:19])([H:20])[H:21])[O:12][C:6]([H:22])([H:23])[H:24])([C:4]([H:16])([H:17])[H:18])[N:8]([H:26])[C:1](=[O:10])[C:3]([H:13])([H:14])[H:15]', inchi_key='RHVOGIHWWMMHOM-ZEYBBFMUNA-N'), OptimizationResult(type='optimization', record_id=6091256, cmiles='[H:25][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:19])([H:20])[H:21])[O:12][C:6]([H:22])([H:23])[H:24])([C:4]([H:16])([H:17])[H:18])[N:8]([H:26])[C:1](=[O:10])[C:3]([H:13])([H:14])[H:15]', inchi_key='RHVOGIHWWMMHOM-ZEYBBFMUNA-N'), OptimizationResult(type='optimization', record_id=6091257, cmiles='[H:25][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:19])([H:20])[H:21])[O:12][C:6]([H:22])([H:23])[H:24])([C:4]([H:16])([H:17])[H:18])[N:8]([H:26])[C:1](=[O:10])[C:3]([H:13])([H:14])[H:15]', inchi_key='RHVOGIHWWMMHOM-ZEYBBFMUNA-N'), OptimizationResult(type='optimization', record_id=6091258, cmiles='[H:25][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:19])([H:20])[H:21])[O:12][C:6]([H:22])([H:23])[H:24])([C:4]([H:16])([H:17])[H:18])[N:8]([H:26])[C:1](=[O:10])[C:3]([H:13])([H:14])[H:15]', inchi_key='RHVOGIHWWMMHOM-ZEYBBFMUNA-N'), OptimizationResult(type='optimization', record_id=6091259, cmiles='[H:25][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:19])([H:20])[H:21])[O:12][C:6]([H:22])([H:23])[H:24])([C:4]([H:16])([H:17])[H:18])[N:8]([H:26])[C:1](=[O:10])[C:3]([H:13])([H:14])[H:15]', inchi_key='RHVOGIHWWMMHOM-ZEYBBFMUNA-N'), OptimizationResult(type='optimization', record_id=6091260, cmiles='[H:25][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:19])([H:20])[H:21])[O:12][C:6]([H:22])([H:23])[H:24])([C:4]([H:16])([H:17])[H:18])[N:8]([H:26])[C:1](=[O:10])[C:3]([H:13])([H:14])[H:15]', inchi_key='RHVOGIHWWMMHOM-ZEYBBFMUNA-N'), OptimizationResult(type='optimization', record_id=6091261, cmiles='[H:25][C@@:7]([C:2](=[O:11])[N:9]([C:5]([H:19])([H:20])[H:21])[O:12][C:6]([H:22])([H:23])[H:24])([C:4]([H:16])([H:17])[H:18])[N:8]([H:26])[C:1](=[O:10])[C:3]([H:13])([H:14])[H:15]', inchi_key='RHVOGIHWWMMHOM-ZEYBBFMUNA-N'), OptimizationResult(type='optimization', record_id=6091454, cmiles='[H:17][c:1]1[c:2]([c:6]([c:10]([c:7]([c:3]1[H:19])[H:23])[C:13](=[O:15])[N:14]([H:26])[c:11]2[c:8]([c:4]([c:5]([c:9]([c:12]2[O:16][H:27])[H:25])[H:21])[H:20])[H:24])[H:22])[H:18]', inchi_key='UYKVWAQEMQDRGG-YHMJCDSINA-N'), OptimizationResult(type='optimization', record_id=6091455, cmiles='[H:17][c:1]1[c:2]([c:6]([c:10]([c:7]([c:3]1[H:19])[H:23])[C:13](=[O:15])[N:14]([H:26])[c:11]2[c:8]([c:4]([c:5]([c:9]([c:12]2[O:16][H:27])[H:25])[H:21])[H:20])[H:24])[H:22])[H:18]', inchi_key='UYKVWAQEMQDRGG-YHMJCDSINA-N'), OptimizationResult(type='optimization', record_id=6091456, cmiles='[H:17][c:1]1[c:2]([c:6]([c:10]([c:7]([c:3]1[H:19])[H:23])[C:13](=[O:15])[N:14]([H:26])[c:11]2[c:8]([c:4]([c:5]([c:9]([c:12]2[O:16][H:27])[H:25])[H:21])[H:20])[H:24])[H:22])[H:18]', inchi_key='UYKVWAQEMQDRGG-YHMJCDSINA-N'), OptimizationResult(type='optimization', record_id=6091451, cmiles='[H:11][c:1]1[c:2]([s:10][c:4]([c:3]1[C:5](=[O:9])[N:7]([H:16])[H:17])[N:8]([H:18])[C:6]([H:13])([H:14])[H:15])[H:12]', inchi_key='YTFBEFPTDUGZNR-IAUQMDSZNA-N'), OptimizationResult(type='optimization', record_id=6091452, cmiles='[H:11][c:1]1[c:2]([s:10][c:4]([c:3]1[C:5](=[O:9])[N:7]([H:16])[H:17])[N:8]([H:18])[C:6]([H:13])([H:14])[H:15])[H:12]', inchi_key='YTFBEFPTDUGZNR-IAUQMDSZNA-N'), OptimizationResult(type='optimization', record_id=6091453, cmiles='[H:11][c:1]1[c:2]([s:10][c:4]([c:3]1[C:5](=[O:9])[N:7]([H:16])[H:17])[N:8]([H:18])[C:6]([H:13])([H:14])[H:15])[H:12]', inchi_key='YTFBEFPTDUGZNR-IAUQMDSZNA-N'), OptimizationResult(type='optimization', record_id=6091391, cmiles='[H:18][c:1]1[c:3]([c:7]([c:11]([c:8]([c:4]1[H:21])[H:25])[N:15]([H:30])[c:12]2[c:9]([c:5]([c:2]([c:6]([c:10]2[C:13](=[O:16])[O:17][C:14]([H:27])([H:28])[H:29])[H:23])[H:19])[H:22])[H:26])[H:24])[H:20]', inchi_key='ODDHBYXHXZCAGQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091392, cmiles='[H:18][c:1]1[c:3]([c:7]([c:11]([c:8]([c:4]1[H:21])[H:25])[N:15]([H:30])[c:12]2[c:9]([c:5]([c:2]([c:6]([c:10]2[C:13](=[O:16])[O:17][C:14]([H:27])([H:28])[H:29])[H:23])[H:19])[H:22])[H:26])[H:24])[H:20]', inchi_key='ODDHBYXHXZCAGQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091393, cmiles='[H:18][c:1]1[c:3]([c:7]([c:11]([c:8]([c:4]1[H:21])[H:25])[N:15]([H:30])[c:12]2[c:9]([c:5]([c:2]([c:6]([c:10]2[C:13](=[O:16])[O:17][C:14]([H:27])([H:28])[H:29])[H:23])[H:19])[H:22])[H:26])[H:24])[H:20]', inchi_key='ODDHBYXHXZCAGQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091394, cmiles='[H:18][c:1]1[c:3]([c:7]([c:11]([c:8]([c:4]1[H:21])[H:25])[N:15]([H:30])[c:12]2[c:9]([c:5]([c:2]([c:6]([c:10]2[C:13](=[O:16])[O:17][C:14]([H:27])([H:28])[H:29])[H:23])[H:19])[H:22])[H:26])[H:24])[H:20]', inchi_key='ODDHBYXHXZCAGQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091395, cmiles='[H:18][c:1]1[c:3]([c:7]([c:11]([c:8]([c:4]1[H:21])[H:25])[N:15]([H:30])[c:12]2[c:9]([c:5]([c:2]([c:6]([c:10]2[C:13](=[O:16])[O:17][C:14]([H:27])([H:28])[H:29])[H:23])[H:19])[H:22])[H:26])[H:24])[H:20]', inchi_key='ODDHBYXHXZCAGQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091396, cmiles='[H:18][c:1]1[c:3]([c:7]([c:11]([c:8]([c:4]1[H:21])[H:25])[N:15]([H:30])[c:12]2[c:9]([c:5]([c:2]([c:6]([c:10]2[C:13](=[O:16])[O:17][C:14]([H:27])([H:28])[H:29])[H:23])[H:19])[H:22])[H:26])[H:24])[H:20]', inchi_key='ODDHBYXHXZCAGQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091397, cmiles='[H:18][c:1]1[c:3]([c:7]([c:11]([c:8]([c:4]1[H:21])[H:25])[N:15]([H:30])[c:12]2[c:9]([c:5]([c:2]([c:6]([c:10]2[C:13](=[O:16])[O:17][C:14]([H:27])([H:28])[H:29])[H:23])[H:19])[H:22])[H:26])[H:24])[H:20]', inchi_key='ODDHBYXHXZCAGQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091447, cmiles='[H:14][c:1]1[c:2]([c:4]([o:13][c:3]1[H:16])/[C:8](=[C:6]\\\\2/[C:7](=[O:12])[N:11]([C:5](=[N:10]2)[H:17])[C:9]([H:19])([H:20])[H:21])/[H:18])[H:15]', inchi_key='WSPRZAHDJPBSPB-YVMONPNENA-N'), OptimizationResult(type='optimization', record_id=6091335, cmiles='[H:12][c:1]1[c:3]([c:4]([n:9][c:2]([n:8]1)[H:13])[N:10]2[C:6]([C:5]([C:7]2([H:18])[H:19])([H:14])[H:15])([H:16])[H:17])[Cl:11]', inchi_key='LQDSDOGLFAZWKS-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=6091341, cmiles='[H:21][C@@:6]([C:1](=[O:9])[N:8]([H:24])[C:2]([H:11])([H:12])[H:13])([C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[S:10][C:3]([H:14])([H:15])[H:16])[N:7]([H:22])[H:23]', inchi_key='IRZOJKYRJZTMOW-ZEYBBFMUNA-N'), OptimizationResult(type='optimization', record_id=6091342, cmiles='[H:21][C@@:6]([C:1](=[O:9])[N:8]([H:24])[C:2]([H:11])([H:12])[H:13])([C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[S:10][C:3]([H:14])([H:15])[H:16])[N:7]([H:22])[H:23]', inchi_key='IRZOJKYRJZTMOW-ZEYBBFMUNA-N'), OptimizationResult(type='optimization', record_id=6091343, cmiles='[H:21][C@@:6]([C:1](=[O:9])[N:8]([H:24])[C:2]([H:11])([H:12])[H:13])([C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[S:10][C:3]([H:14])([H:15])[H:16])[N:7]([H:22])[H:23]', inchi_key='IRZOJKYRJZTMOW-ZEYBBFMUNA-N'), OptimizationResult(type='optimization', record_id=6091344, cmiles='[H:21][C@@:6]([C:1](=[O:9])[N:8]([H:24])[C:2]([H:11])([H:12])[H:13])([C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[S:10][C:3]([H:14])([H:15])[H:16])[N:7]([H:22])[H:23]', inchi_key='IRZOJKYRJZTMOW-ZEYBBFMUNA-N'), OptimizationResult(type='optimization', record_id=6091345, cmiles='[H:21][C@@:6]([C:1](=[O:9])[N:8]([H:24])[C:2]([H:11])([H:12])[H:13])([C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[S:10][C:3]([H:14])([H:15])[H:16])[N:7]([H:22])[H:23]', inchi_key='IRZOJKYRJZTMOW-ZEYBBFMUNA-N'), OptimizationResult(type='optimization', record_id=6091346, cmiles='[H:21][C@@:6]([C:1](=[O:9])[N:8]([H:24])[C:2]([H:11])([H:12])[H:13])([C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[S:10][C:3]([H:14])([H:15])[H:16])[N:7]([H:22])[H:23]', inchi_key='IRZOJKYRJZTMOW-ZEYBBFMUNA-N'), OptimizationResult(type='optimization', record_id=6091347, cmiles='[H:21][C@@:6]([C:1](=[O:9])[N:8]([H:24])[C:2]([H:11])([H:12])[H:13])([C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[S:10][C:3]([H:14])([H:15])[H:16])[N:7]([H:22])[H:23]', inchi_key='IRZOJKYRJZTMOW-ZEYBBFMUNA-N'), OptimizationResult(type='optimization', record_id=6091348, cmiles='[H:21][C@@:6]([C:1](=[O:9])[N:8]([H:24])[C:2]([H:11])([H:12])[H:13])([C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[S:10][C:3]([H:14])([H:15])[H:16])[N:7]([H:22])[H:23]', inchi_key='IRZOJKYRJZTMOW-ZEYBBFMUNA-N'), OptimizationResult(type='optimization', record_id=6091349, cmiles='[H:21][C@@:6]([C:1](=[O:9])[N:8]([H:24])[C:2]([H:11])([H:12])[H:13])([C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[S:10][C:3]([H:14])([H:15])[H:16])[N:7]([H:22])[H:23]', inchi_key='IRZOJKYRJZTMOW-ZEYBBFMUNA-N'), OptimizationResult(type='optimization', record_id=6091350, cmiles='[H:21][C@@:6]([C:1](=[O:9])[N:8]([H:24])[C:2]([H:11])([H:12])[H:13])([C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[S:10][C:3]([H:14])([H:15])[H:16])[N:7]([H:22])[H:23]', inchi_key='IRZOJKYRJZTMOW-ZEYBBFMUNA-N'), OptimizationResult(type='optimization', record_id=6091351, cmiles='[H:21][C@@:6]([C:1](=[O:9])[N:8]([H:24])[C:2]([H:11])([H:12])[H:13])([C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[S:10][C:3]([H:14])([H:15])[H:16])[N:7]([H:22])[H:23]', inchi_key='IRZOJKYRJZTMOW-ZEYBBFMUNA-N'), OptimizationResult(type='optimization', record_id=6091352, cmiles='[H:21][C@@:6]([C:1](=[O:9])[N:8]([H:24])[C:2]([H:11])([H:12])[H:13])([C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[S:10][C:3]([H:14])([H:15])[H:16])[N:7]([H:22])[H:23]', inchi_key='IRZOJKYRJZTMOW-ZEYBBFMUNA-N'), OptimizationResult(type='optimization', record_id=6091353, cmiles='[H:21][C@@:6]([C:1](=[O:9])[N:8]([H:24])[C:2]([H:11])([H:12])[H:13])([C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[S:10][C:3]([H:14])([H:15])[H:16])[N:7]([H:22])[H:23]', inchi_key='IRZOJKYRJZTMOW-ZEYBBFMUNA-N'), OptimizationResult(type='optimization', record_id=6091354, cmiles='[H:21][C@@:6]([C:1](=[O:9])[N:8]([H:24])[C:2]([H:11])([H:12])[H:13])([C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[S:10][C:3]([H:14])([H:15])[H:16])[N:7]([H:22])[H:23]', inchi_key='IRZOJKYRJZTMOW-ZEYBBFMUNA-N'), OptimizationResult(type='optimization', record_id=6091355, cmiles='[H:21][C@@:6]([C:1](=[O:9])[N:8]([H:24])[C:2]([H:11])([H:12])[H:13])([C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[S:10][C:3]([H:14])([H:15])[H:16])[N:7]([H:22])[H:23]', inchi_key='IRZOJKYRJZTMOW-ZEYBBFMUNA-N'), OptimizationResult(type='optimization', record_id=6091427, cmiles='[H:8][C:1](=[N:4][N:6]([H:14])[C:2](=[S:7])[N:5]([H:13])[C:3]([H:10])([H:11])[H:12])[H:9]', inchi_key='JXBOYRTYSDNPAZ-CVXXDPDJNA-N'), OptimizationResult(type='optimization', record_id=18438062, cmiles='[H:9][c:1]1[c:2]([n:7]([c:3]([n:5]1)/[C:4](=[N:6]\\\\[O:8][H:13])/[H:11])[H:12])[H:10]', inchi_key='UFKWQRUCZNBSDY-WWUURVBRNA-N'), OptimizationResult(type='optimization', record_id=18438063, cmiles='[H:9][c:1]1[c:2]([n:7]([c:3]([n:5]1)/[C:4](=[N:6]\\\\[O:8][H:13])/[H:11])[H:12])[H:10]', inchi_key='UFKWQRUCZNBSDY-WWUURVBRNA-N'), OptimizationResult(type='optimization', record_id=18438366, cmiles='[H:13][c:1]1[c:2]([c:4]([n:7][c:5]([c:3]1[H:15])[I:12])[S:11][C:6]([F:8])([F:9])[F:10])[H:14]', inchi_key='VNBYRRQUVLSYTB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439803, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18439804, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18439805, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18439806, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18439807, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18439808, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18439809, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18439810, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18439811, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18439812, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18439813, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18439814, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18439815, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18439816, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18439817, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18439818, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18439819, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18439820, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18439821, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18439822, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18439823, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18439824, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18434764, cmiles='[H:11][c:1]1[c:2]([c:4]([s:10][c:3]1[H:13])[C:6]([H:14])([H:15])/[C:5](=[N:7]\\\\[O:9][H:18])/[N:8]([H:16])[H:17])[H:12]', inchi_key='LHSWRTYGIVUVHO-GMLBVZABNA-N'), OptimizationResult(type='optimization', record_id=18434765, cmiles='[H:11][c:1]1[c:2]([c:4]([s:10][c:3]1[H:13])[C:6]([H:14])([H:15])/[C:5](=[N:7]\\\\[O:9][H:18])/[N:8]([H:16])[H:17])[H:12]', inchi_key='LHSWRTYGIVUVHO-GMLBVZABNA-N'), OptimizationResult(type='optimization', record_id=18434766, cmiles='[H:11][c:1]1[c:2]([c:4]([s:10][c:3]1[H:13])[C:6]([H:14])([H:15])/[C:5](=[N:7]\\\\[O:9][H:18])/[N:8]([H:16])[H:17])[H:12]', inchi_key='LHSWRTYGIVUVHO-GMLBVZABNA-N'), OptimizationResult(type='optimization', record_id=18438212, cmiles='[H:12][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[C:7](=[O:8])[O:9][H:15])[S:10][H:16])[H:14])[Br:11])[H:13]', inchi_key='ZHNJGPZUGQGIGC-BGGKNDAXNA-N'), OptimizationResult(type='optimization', record_id=18439825, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18439826, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18439827, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18439828, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18439829, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18439830, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18439831, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18439832, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18439833, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18434856, cmiles='[H:13][c:2]1[c:3]([c:6]([n:11][c:4]([c:5]1[Cl:12])[H:15])[C:9]2([C:7]([C:8]2([H:18])[H:19])([H:16])[H:17])[C:1]#[N:10])[H:14]', inchi_key='DUHYHPLFWJCKAZ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434857, cmiles='[H:13][c:2]1[c:3]([c:6]([n:11][c:4]([c:5]1[Cl:12])[H:15])[C:9]2([C:7]([C:8]2([H:18])[H:19])([H:16])[H:17])[C:1]#[N:10])[H:14]', inchi_key='DUHYHPLFWJCKAZ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434858, cmiles='[H:13][c:1]1[c:2]([c:7]2[c:4]([c:5]([n:11][c:6]([c:8]2[c:9]([c:3]1[H:15])[O:12][C:10]([H:19])([H:20])[H:21])[H:18])[H:17])[H:16])[H:14]', inchi_key='HHZGHKIHHIKUHK-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434859, cmiles='[H:9][c:1]1[c:2]([n:5][c:3]([s:7]1)[C:4]([H:10])([H:11])[N:6]([H:12])[H:13])[Br:8]', inchi_key='TWNJOLKBUQYMEW-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434860, cmiles='[H:9][c:1]1[c:2]([n:5][c:3]([s:7]1)[C:4]([H:10])([H:11])[N:6]([H:12])[H:13])[Br:8]', inchi_key='TWNJOLKBUQYMEW-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434861, cmiles='[H:12][c:1]1[c:3]([c:6]([c:4]([c:2]([c:5]1[C:8]([H:17])([H:18])[H:19])[H:13])[H:15])/[N:10]=[C:7](/[H:16])\\\\[O:11][C:9]([H:20])([H:21])[H:22])[H:14]', inchi_key='JVFZTLGIXAFEDP-YFHOEESVNA-N'), OptimizationResult(type='optimization', record_id=18434876, cmiles='[H:13][c:2]1[c:3]([c:6]([n:11][c:4]([c:5]1[Br:12])[H:15])[C:9]2([C:7]([C:8]2([H:18])[H:19])([H:16])[H:17])[C:1]#[N:10])[H:14]', inchi_key='GGRMZTUSQIMIPA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439834, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18434762, cmiles='[H:11][c:1]1[c:2]([c:4]([s:10][c:3]1[H:13])[C:6]([H:14])([H:15])/[C:5](=[N:7]\\\\[O:9][H:18])/[N:8]([H:16])[H:17])[H:12]', inchi_key='LHSWRTYGIVUVHO-GMLBVZABNA-N'), OptimizationResult(type='optimization', record_id=18434763, cmiles='[H:11][c:1]1[c:2]([c:4]([s:10][c:3]1[H:13])[C:6]([H:14])([H:15])/[C:5](=[N:7]\\\\[O:9][H:18])/[N:8]([H:16])[H:17])[H:12]', inchi_key='LHSWRTYGIVUVHO-GMLBVZABNA-N'), OptimizationResult(type='optimization', record_id=18439835, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18434757, cmiles='[H:22][c:1]1[c:2]([c:9]2[c:5]([c:3]([c:7]1[C:14]([H:29])([H:30])[H:31])[H:24])[c:8](=[O:18])[c:6]([c:4]([o:21]2)[H:25])/[C:12](=[N:15]/[N:17]3[C:11](=[O:20])[N:16]([C:10](=[O:19])[C:13]3([H:27])[H:28])[H:32])/[H:26])[H:23]', inchi_key='YHMJMFFJWQMSKH-BIBOCKRRNA-N'), OptimizationResult(type='optimization', record_id=18434758, cmiles='[H:22][c:1]1[c:2]([c:9]2[c:5]([c:3]([c:7]1[C:14]([H:29])([H:30])[H:31])[H:24])[c:8](=[O:18])[c:6]([c:4]([o:21]2)[H:25])/[C:12](=[N:15]/[N:17]3[C:11](=[O:20])[N:16]([C:10](=[O:19])[C:13]3([H:27])[H:28])[H:32])/[H:26])[H:23]', inchi_key='YHMJMFFJWQMSKH-BIBOCKRRNA-N'), OptimizationResult(type='optimization', record_id=18434759, cmiles='[H:18][c:1]1[c:2]([n:14][c:4]([c:3]([n:13]1)[N@:15]2[C:5]([C@@:7]([C@:8]([C:6]2([H:22])[H:23])([C:10]([H:28])([H:29])[H:30])[O:17][H:37])([H:24])[C:9]([H:25])([H:26])[H:27])([H:20])[H:21])[N:16]([C:11]([H:31])([H:32])[H:33])[C:12]([H:34])([H:35])[H:36])[H:19]', inchi_key='MUIPLCCIZBJSKE-BXKDBHETNA-N'), OptimizationResult(type='optimization', record_id=18434760, cmiles='[H:18][c:1]1[c:2]([n:14][c:4]([c:3]([n:13]1)[N@:15]2[C:5]([C@@:7]([C@:8]([C:6]2([H:22])[H:23])([C:10]([H:28])([H:29])[H:30])[O:17][H:37])([H:24])[C:9]([H:25])([H:26])[H:27])([H:20])[H:21])[N:16]([C:11]([H:31])([H:32])[H:33])[C:12]([H:34])([H:35])[H:36])[H:19]', inchi_key='MUIPLCCIZBJSKE-BXKDBHETNA-N'), OptimizationResult(type='optimization', record_id=18434761, cmiles='[H:11][c:1]1[c:2]([c:4]([s:10][c:3]1[H:13])[C:6]([H:14])([H:15])/[C:5](=[N:7]\\\\[O:9][H:18])/[N:8]([H:16])[H:17])[H:12]', inchi_key='LHSWRTYGIVUVHO-GMLBVZABNA-N'), OptimizationResult(type='optimization', record_id=18434767, cmiles='[H:22][c:1]1[c:4]([c:2]([c:6]([c:3]([c:5]1[C:14]([F:19])([F:20])[F:21])[H:24])[O:18][C:13]([H:31])([H:32])[H:33])[H:23])[c:9]2[n:15][c:7]3[c:8]([n:16]2[H:34])[C:11]([C:12]([N:17]([C:10]3([H:25])[H:26])[H:35])([H:29])[H:30])([H:27])[H:28]', inchi_key='BHPLXFQWZOHIPR-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18434768, cmiles='[H:22][c:1]1[c:4]([c:2]([c:6]([c:3]([c:5]1[C:14]([F:19])([F:20])[F:21])[H:24])[O:18][C:13]([H:31])([H:32])[H:33])[H:23])[c:9]2[n:15][c:7]3[c:8]([n:16]2[H:34])[C:11]([C:12]([N:17]([C:10]3([H:25])[H:26])[H:35])([H:29])[H:30])([H:27])[H:28]', inchi_key='BHPLXFQWZOHIPR-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18434769, cmiles='[H:22][c:1]1[c:4]([c:2]([c:6]([c:3]([c:5]1[C:14]([F:19])([F:20])[F:21])[H:24])[O:18][C:13]([H:31])([H:32])[H:33])[H:23])[c:9]2[n:15][c:7]3[c:8]([n:16]2[H:34])[C:11]([C:12]([N:17]([C:10]3([H:25])[H:26])[H:35])([H:29])[H:30])([H:27])[H:28]', inchi_key='BHPLXFQWZOHIPR-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18434770, cmiles='[H:22][c:1]1[c:4]([c:2]([c:6]([c:3]([c:5]1[C:14]([F:19])([F:20])[F:21])[H:24])[O:18][C:13]([H:31])([H:32])[H:33])[H:23])[c:9]2[n:15][c:7]3[c:8]([n:16]2[H:34])[C:11]([C:12]([N:17]([C:10]3([H:25])[H:26])[H:35])([H:29])[H:30])([H:27])[H:28]', inchi_key='BHPLXFQWZOHIPR-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18434771, cmiles='[H:15][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:17])[O:12][C:8]([O:13]2)([H:18])[H:19])[C:7](=[O:11])[O:14][C:10]([H:23])([H:24])[C:9]([H:20])([H:21])[H:22])[H:16]', inchi_key='TYQKHCZKVCIXAJ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434772, cmiles='[H:15][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:17])[O:12][C:8]([O:13]2)([H:18])[H:19])[C:7](=[O:11])[O:14][C:10]([H:23])([H:24])[C:9]([H:20])([H:21])[H:22])[H:16]', inchi_key='TYQKHCZKVCIXAJ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434773, cmiles='[H:15][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:17])[O:12][C:8]([O:13]2)([H:18])[H:19])[C:7](=[O:11])[O:14][C:10]([H:23])([H:24])[C:9]([H:20])([H:21])[H:22])[H:16]', inchi_key='TYQKHCZKVCIXAJ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434774, cmiles='[H:15][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:17])[O:12][C:8]([O:13]2)([H:18])[H:19])[C:7](=[O:11])[O:14][C:10]([H:23])([H:24])[C:9]([H:20])([H:21])[H:22])[H:16]', inchi_key='TYQKHCZKVCIXAJ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434775, cmiles='[H:17][C@:5]1([C:4]([O:9][C:3]([C:2]([N:7]1[H:21])([H:11])[H:12])([H:13])[H:14])([H:15])[H:16])[C:1](=[O:8])[O:10][C:6]([H:18])([H:19])[H:20]', inchi_key='VVYXIRKYWOEDRA-YFKPBYRVNA-N'), OptimizationResult(type='optimization', record_id=18434776, cmiles='[H:17][C@:5]1([C:4]([O:9][C:3]([C:2]([N:7]1[H:21])([H:11])[H:12])([H:13])[H:14])([H:15])[H:16])[C:1](=[O:8])[O:10][C:6]([H:18])([H:19])[H:20]', inchi_key='VVYXIRKYWOEDRA-YFKPBYRVNA-N'), OptimizationResult(type='optimization', record_id=18434777, cmiles='[H:17][C@:5]1([C:4]([O:9][C:3]([C:2]([N:7]1[H:21])([H:11])[H:12])([H:13])[H:14])([H:15])[H:16])[C:1](=[O:8])[O:10][C:6]([H:18])([H:19])[H:20]', inchi_key='VVYXIRKYWOEDRA-YFKPBYRVNA-N'), OptimizationResult(type='optimization', record_id=18434778, cmiles='[H:17][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[N+:11](=[O:14])[O-:12])[C@@:9]2([C:8]([O:15][C:7](=[O:13])[N:10]2[H:23])([H:20])[H:21])[H:22])[H:19])[F:16])[H:18]', inchi_key='LTLOXGMRRNKATA-MLMLSQDANA-N'), OptimizationResult(type='optimization', record_id=18434779, cmiles='[H:17][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[N+:11](=[O:14])[O-:12])[C@@:9]2([C:8]([O:15][C:7](=[O:13])[N:10]2[H:23])([H:20])[H:21])[H:22])[H:19])[F:16])[H:18]', inchi_key='LTLOXGMRRNKATA-MLMLSQDANA-N'), OptimizationResult(type='optimization', record_id=18434780, cmiles='[H:16][c:1]1[c:2]([c:6]([c:5]([c:3]([c:4]1[C:10]([H:24])([H:25])[H:26])[H:18])[O:14][C:11]([H:27])([H:28])[C:9]2([O:12][C:7]([C:8]([O:13]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:17]', inchi_key='LOCUFULHMDBWPP-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434781, cmiles='[H:16][c:1]1[c:2]([c:6]([c:5]([c:3]([c:4]1[C:10]([H:24])([H:25])[H:26])[H:18])[O:14][C:11]([H:27])([H:28])[C:9]2([O:12][C:7]([C:8]([O:13]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:17]', inchi_key='LOCUFULHMDBWPP-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434782, cmiles='[H:16][c:1]1[c:2]([c:6]([c:5]([c:3]([c:4]1[C:10]([H:24])([H:25])[H:26])[H:18])[O:14][C:11]([H:27])([H:28])[C:9]2([O:12][C:7]([C:8]([O:13]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:17]', inchi_key='LOCUFULHMDBWPP-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434796, cmiles='[H:16][c:1]1[c:2]([c:6]([c:5]([c:3]([c:4]1[C:10]([H:24])([H:25])[H:26])[H:18])[O:14][C:11]([H:27])([H:28])[C:9]2([O:12][C:7]([C:8]([O:13]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:17]', inchi_key='LOCUFULHMDBWPP-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434815, cmiles='[H:16][c:1]1[c:2]([c:6]([c:5]([c:3]([c:4]1[C:10]([H:24])([H:25])[H:26])[H:18])[O:14][C:11]([H:27])([H:28])[C:9]2([O:12][C:7]([C:8]([O:13]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:17]', inchi_key='LOCUFULHMDBWPP-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434816, cmiles='[H:16][c:1]1[c:2]([c:6]([c:5]([c:3]([c:4]1[C:10]([H:24])([H:25])[H:26])[H:18])[O:14][C:11]([H:27])([H:28])[C:9]2([O:12][C:7]([C:8]([O:13]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:17]', inchi_key='LOCUFULHMDBWPP-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434817, cmiles='[H:16][c:1]1[c:2]([c:6]([c:5]([c:3]([c:4]1[C:10]([H:24])([H:25])[H:26])[H:18])[O:14][C:11]([H:27])([H:28])[C:9]2([O:12][C:7]([C:8]([O:13]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:17]', inchi_key='LOCUFULHMDBWPP-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434818, cmiles='[H:16][c:1]1[c:2]([c:6]([c:5]([c:3]([c:4]1[C:10]([H:24])([H:25])[H:26])[H:18])[O:14][C:11]([H:27])([H:28])[C:9]2([O:12][C:7]([C:8]([O:13]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:17]', inchi_key='LOCUFULHMDBWPP-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434819, cmiles='[H:16][c:1]1[c:2]([c:6]([c:5]([c:3]([c:4]1[C:10]([H:24])([H:25])[H:26])[H:18])[O:14][C:11]([H:27])([H:28])[C:9]2([O:12][C:7]([C:8]([O:13]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:17]', inchi_key='LOCUFULHMDBWPP-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434862, cmiles='[H:15][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:17])[c:7]2[n:11][c:8]([n:12][o:13]2)[C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[Br:14])[H:18])[H:16]', inchi_key='GTXIOLDSSMKRDR-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434863, cmiles='[H:15][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:17])[c:7]2[n:11][c:8]([n:12][o:13]2)[C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[Br:14])[H:18])[H:16]', inchi_key='GTXIOLDSSMKRDR-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434864, cmiles='[H:15][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:17])[c:7]2[n:11][c:8]([n:12][o:13]2)[C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[Br:14])[H:18])[H:16]', inchi_key='GTXIOLDSSMKRDR-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434865, cmiles='[H:15][c:1]1[c:2]([c:5]2[c:6]([c:7]([c:4]([n:11]([c:9]2=[O:12])[H:22])[H:18])[O:13][C:10]([H:19])([H:20])[H:21])[c:8]([c:3]1[H:17])[Cl:14])[H:16]', inchi_key='VXGSYGILMSFHCY-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18434866, cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]([c:8]([c:3]1[H:22])[H:27])[n:18]2[c:11]3[c:9]([c:5]([c:4]([c:6]([c:10]3[n:17][c:13]2[C@:16]([H:34])([C:15]([H:31])([H:32])[H:33])[N:19]([H:35])[H:36])[H:25])[H:23])[H:24])[C:14]([H:28])([H:29])[H:30])[H:26])[H:21]', inchi_key='AUESLSUHCZOWNX-LBPRGKRZNA-N'), OptimizationResult(type='optimization', record_id=18434867, cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]([c:8]([c:3]1[H:22])[H:27])[n:18]2[c:11]3[c:9]([c:5]([c:4]([c:6]([c:10]3[n:17][c:13]2[C@:16]([H:34])([C:15]([H:31])([H:32])[H:33])[N:19]([H:35])[H:36])[H:25])[H:23])[H:24])[C:14]([H:28])([H:29])[H:30])[H:26])[H:21]', inchi_key='AUESLSUHCZOWNX-LBPRGKRZNA-N'), OptimizationResult(type='optimization', record_id=18434868, cmiles='[H:14][C:1]#[C:2][c:7]1[c:5]([c:3]([c:4]([c:6]([c:8]1[C:9](=[O:12])[O:13][C:11]([H:22])([H:23])[C:10]([H:19])([H:20])[H:21])[H:18])[H:16])[H:15])[H:17]', inchi_key='RDKANJFJBXFYSA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434877, cmiles='[H:13][c:2]1[c:3]([c:6]([n:11][c:4]([c:5]1[Br:12])[H:15])[C:9]2([C:7]([C:8]2([H:18])[H:19])([H:16])[H:17])[C:1]#[N:10])[H:14]', inchi_key='GGRMZTUSQIMIPA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434869, cmiles='[H:14][C:1]#[C:2][c:7]1[c:5]([c:3]([c:4]([c:6]([c:8]1[C:9](=[O:12])[O:13][C:11]([H:22])([H:23])[C:10]([H:19])([H:20])[H:21])[H:18])[H:16])[H:15])[H:17]', inchi_key='RDKANJFJBXFYSA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434870, cmiles='[H:14][C:1]#[C:2][c:7]1[c:5]([c:3]([c:4]([c:6]([c:8]1[C:9](=[O:12])[O:13][C:11]([H:22])([H:23])[C:10]([H:19])([H:20])[H:21])[H:18])[H:16])[H:15])[H:17]', inchi_key='RDKANJFJBXFYSA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434871, cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:19])[C:11]3([C:7]([C:9]([N:15]([C:10]([C:8]3([H:23])[H:24])([H:27])[H:28])[H:35])([H:25])[H:26])([H:21])[H:22])[O:16][C:12]2([C:13]([H:29])([H:30])[H:31])[C:14]([H:32])([H:33])[H:34])[H:20])[H:18]', inchi_key='YJJHIMYQURVDAR-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434872, cmiles='[H:15][c:1]1[c:2]([c:6]([c:5]([c:3]([c:4]1[N+:10](=[O:12])[O-:11])[C@:8]([H:20])([C:7]([H:17])([H:18])[H:19])[N:9]([H:21])[H:22])[O:13][H:23])[Cl:14])[H:16]', inchi_key='NOPICYSEHMCUDK-BYPYZUCNNA-N'), OptimizationResult(type='optimization', record_id=18434873, cmiles='[H:15][c:1]1[c:2]([c:6]([c:5]([c:3]([c:4]1[N+:10](=[O:12])[O-:11])[C@:8]([H:20])([C:7]([H:17])([H:18])[H:19])[N:9]([H:21])[H:22])[O:13][H:23])[Cl:14])[H:16]', inchi_key='NOPICYSEHMCUDK-BYPYZUCNNA-N'), OptimizationResult(type='optimization', record_id=18434874, cmiles='[H:16][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:18])[F:15])[H:19])/[N:11]=[N:12]\\\\[N:13]2[C:7]([C:9]([O:14][C:10]([C:8]2([H:22])[H:23])([H:26])[H:27])([H:24])[H:25])([H:20])[H:21])[H:17]', inchi_key='KQTXOAAJYZGRNB-SEYXRHQNNA-N'), OptimizationResult(type='optimization', record_id=18434875, cmiles='[H:16][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:18])[F:15])[H:19])/[N:11]=[N:12]\\\\[N:13]2[C:7]([C:9]([O:14][C:10]([C:8]2([H:22])[H:23])([H:26])[H:27])([H:24])[H:25])([H:20])[H:21])[H:17]', inchi_key='KQTXOAAJYZGRNB-SEYXRHQNNA-N'), OptimizationResult(type='optimization', record_id=18439836, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18434878, cmiles='[H:19][c:1]1[c:2]([c:4]([c:9]([c:5]([c:3]1[H:21])[H:23])/[N:15]=[N:16]/[c:10]2[c:6]([c:8]([c:7]([c:12]([c:11]2[O:17][H:31])[Br:18])[H:25])[C:14]([H:29])([H:30])[C:13]([H:26])([H:27])[H:28])[H:24])[H:22])[H:20]', inchi_key='AOWZWLUMBROUQX-WUKNDPDINA-N'), OptimizationResult(type='optimization', record_id=18434879, cmiles='[H:19][c:1]1[c:2]([c:4]([c:9]([c:5]([c:3]1[H:21])[H:23])/[N:15]=[N:16]/[c:10]2[c:6]([c:8]([c:7]([c:12]([c:11]2[O:17][H:31])[Br:18])[H:25])[C:14]([H:29])([H:30])[C:13]([H:26])([H:27])[H:28])[H:24])[H:22])[H:20]', inchi_key='AOWZWLUMBROUQX-WUKNDPDINA-N'), OptimizationResult(type='optimization', record_id=18434880, cmiles='[H:19][c:1]1[c:2]([c:4]([c:9]([c:5]([c:3]1[H:21])[H:23])/[N:15]=[N:16]/[c:10]2[c:6]([c:8]([c:7]([c:12]([c:11]2[O:17][H:31])[Br:18])[H:25])[C:14]([H:29])([H:30])[C:13]([H:26])([H:27])[H:28])[H:24])[H:22])[H:20]', inchi_key='AOWZWLUMBROUQX-WUKNDPDINA-N'), OptimizationResult(type='optimization', record_id=18434881, cmiles='[H:14][c:1]1[c:3]([c:2]([n:10][c:4]([n:9]1)[C:8]2([C:6]([C:7]2([H:18])[H:19])([H:16])[H:17])[C:5](=[O:11])[O:12][H:20])[H:15])[Br:13]', inchi_key='MYNJIMCHASPXKV-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18434919, cmiles='[H:14][c:1]1[c:3]([c:2]([n:10][c:4]([n:9]1)[C:8]2([C:6]([C:7]2([H:18])[H:19])([H:16])[H:17])[C:5](=[O:11])[O:12][H:20])[H:15])[Br:13]', inchi_key='MYNJIMCHASPXKV-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18434920, cmiles='[H:14][c:1]1[c:3]([c:2]([n:10][c:4]([n:9]1)[C:8]2([C:6]([C:7]2([H:18])[H:19])([H:16])[H:17])[C:5](=[O:11])[O:12][H:20])[H:15])[Br:13]', inchi_key='MYNJIMCHASPXKV-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18434921, cmiles='[H:17][c:1]1[c:2]([c:7]([c:4]([c:8]2[c:5]1[c:3]([c:6]([c:9](=[O:16])[n:15]2[H:30])/[C:10](=[N:14]/[C:13]([H:28])([H:29])[C:12]([H:25])([H:26])[H:27])/[H:21])[H:19])[H:20])[C:11]([H:22])([H:23])[H:24])[H:18]', inchi_key='NSRNUXZUYJOISW-YDLJOPNMNA-N'), OptimizationResult(type='optimization', record_id=18434922, cmiles='[H:17][c:1]1[c:2]([n:13][c:4]([n:14][c:3]1[N@@:15]2[C:6]([C@:8]([C:7]([C:5]2([H:19])[H:20])([C:10]([H:26])([H:27])[H:28])[C:11]([H:29])([H:30])[H:31])([C:12]([H:32])([H:33])[H:34])[O:16][H:35])([H:21])[H:22])[C:9]([H:23])([H:24])[H:25])[H:18]', inchi_key='ALWIWCRGONUXCU-LBPRGKRZNA-N'), OptimizationResult(type='optimization', record_id=18434923, cmiles='[H:17][c:1]1[c:2]([n:13][c:4]([n:14][c:3]1[N@@:15]2[C:6]([C@:8]([C:7]([C:5]2([H:19])[H:20])([C:10]([H:26])([H:27])[H:28])[C:11]([H:29])([H:30])[H:31])([C:12]([H:32])([H:33])[H:34])[O:16][H:35])([H:21])[H:22])[C:9]([H:23])([H:24])[H:25])[H:18]', inchi_key='ALWIWCRGONUXCU-LBPRGKRZNA-N'), OptimizationResult(type='optimization', record_id=18434924, cmiles='[H:17][c:1]1[c:2]([n:13][c:4]([n:14][c:3]1[N@@:15]2[C:6]([C@:8]([C:7]([C:5]2([H:19])[H:20])([C:10]([H:26])([H:27])[H:28])[C:11]([H:29])([H:30])[H:31])([C:12]([H:32])([H:33])[H:34])[O:16][H:35])([H:21])[H:22])[C:9]([H:23])([H:24])[H:25])[H:18]', inchi_key='ALWIWCRGONUXCU-LBPRGKRZNA-N'), OptimizationResult(type='optimization', record_id=18434925, cmiles='[H:17][c:1]1[c:2]([n:13][c:4]([n:14][c:3]1[N@@:15]2[C:6]([C@:8]([C:7]([C:5]2([H:19])[H:20])([C:10]([H:26])([H:27])[H:28])[C:11]([H:29])([H:30])[H:31])([C:12]([H:32])([H:33])[H:34])[O:16][H:35])([H:21])[H:22])[C:9]([H:23])([H:24])[H:25])[H:18]', inchi_key='ALWIWCRGONUXCU-LBPRGKRZNA-N'), OptimizationResult(type='optimization', record_id=18434937, cmiles='[H:14][c:1]1[c:3]([c:2]([c:5]([c:6]([c:4]1[F:11])[F:13])[F:12])[H:15])[C:7](=[O:10])[C:9]([H:19])([H:20])[C:8]([H:16])([H:17])[H:18]', inchi_key='VKEOHMCVBFCMSU-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434938, cmiles='[H:14][c:1]1[c:3]([c:2]([c:5]([c:6]([c:4]1[F:11])[F:13])[F:12])[H:15])[C:7](=[O:10])[C:9]([H:19])([H:20])[C:8]([H:16])([H:17])[H:18]', inchi_key='VKEOHMCVBFCMSU-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434939, cmiles='[H:16][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[F:14])[H:18])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:17]', inchi_key='OYPDBTCXZKYWIL-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434940, cmiles='[H:16][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[F:14])[H:18])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:17]', inchi_key='OYPDBTCXZKYWIL-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434941, cmiles='[H:16][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[F:14])[H:18])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:17]', inchi_key='OYPDBTCXZKYWIL-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434942, cmiles='[H:16][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[F:14])[H:18])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:17]', inchi_key='OYPDBTCXZKYWIL-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434943, cmiles='[H:16][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[F:14])[H:18])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:17]', inchi_key='OYPDBTCXZKYWIL-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434944, cmiles='[H:16][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[F:14])[H:18])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:17]', inchi_key='OYPDBTCXZKYWIL-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434945, cmiles='[H:16][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[F:14])[H:18])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:17]', inchi_key='OYPDBTCXZKYWIL-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434946, cmiles='[H:16][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[F:14])[H:18])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:17]', inchi_key='OYPDBTCXZKYWIL-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434947, cmiles='[H:11][c:1]1[c:2]([c:4]([n:7]([c:3]1[H:13])[H:16])[C@:5]([H:14])([C:6]([H:15])([F:9])[F:10])[N:8]([H:17])[H:18])[H:12]', inchi_key='JKTNXTNHVXZOPY-RXMQYKEDNA-N'), OptimizationResult(type='optimization', record_id=18434948, cmiles='[H:11][c:1]1[c:2]([c:4]([n:7]([c:3]1[H:13])[H:16])[C@:5]([H:14])([C:6]([H:15])([F:9])[F:10])[N:8]([H:17])[H:18])[H:12]', inchi_key='JKTNXTNHVXZOPY-RXMQYKEDNA-N'), OptimizationResult(type='optimization', record_id=18434949, cmiles='[H:17][C:5]1([C:7]([N:13]([C:8]([C:6]([C:9]1([H:25])[C:4](=[O:15])[N:14]([H:33])[c:3]2[n:12][c:1]([c:2]([s:16]2)[C:11]([H:29])([H:30])[H:31])[C:10]([H:26])([H:27])[H:28])([H:19])[H:20])([H:23])[H:24])[H:32])([H:21])[H:22])[H:18]', inchi_key='OWOQDJPLSXXRDV-YHMJCDSINA-N'), OptimizationResult(type='optimization', record_id=18434950, cmiles='[H:17][C:5]1([C:7]([N:13]([C:8]([C:6]([C:9]1([H:25])[C:4](=[O:15])[N:14]([H:33])[c:3]2[n:12][c:1]([c:2]([s:16]2)[C:11]([H:29])([H:30])[H:31])[C:10]([H:26])([H:27])[H:28])([H:19])[H:20])([H:23])[H:24])[H:32])([H:21])[H:22])[H:18]', inchi_key='OWOQDJPLSXXRDV-YHMJCDSINA-N'), OptimizationResult(type='optimization', record_id=18434951, cmiles='[H:17][C:5]1([C:7]([N:13]([C:8]([C:6]([C:9]1([H:25])[C:4](=[O:15])[N:14]([H:33])[c:3]2[n:12][c:1]([c:2]([s:16]2)[C:11]([H:29])([H:30])[H:31])[C:10]([H:26])([H:27])[H:28])([H:19])[H:20])([H:23])[H:24])[H:32])([H:21])[H:22])[H:18]', inchi_key='OWOQDJPLSXXRDV-YHMJCDSINA-N'), OptimizationResult(type='optimization', record_id=18434952, cmiles='[H:17][C:5]1([C:7]([N:13]([C:8]([C:6]([C:9]1([H:25])[C:4](=[O:15])[N:14]([H:33])[c:3]2[n:12][c:1]([c:2]([s:16]2)[C:11]([H:29])([H:30])[H:31])[C:10]([H:26])([H:27])[H:28])([H:19])[H:20])([H:23])[H:24])[H:32])([H:21])[H:22])[H:18]', inchi_key='OWOQDJPLSXXRDV-YHMJCDSINA-N'), OptimizationResult(type='optimization', record_id=18434953, cmiles='[H:17][C:5]1([C:7]([N:13]([C:8]([C:6]([C:9]1([H:25])[C:4](=[O:15])[N:14]([H:33])[c:3]2[n:12][c:1]([c:2]([s:16]2)[C:11]([H:29])([H:30])[H:31])[C:10]([H:26])([H:27])[H:28])([H:19])[H:20])([H:23])[H:24])[H:32])([H:21])[H:22])[H:18]', inchi_key='OWOQDJPLSXXRDV-YHMJCDSINA-N'), OptimizationResult(type='optimization', record_id=18434954, cmiles='[H:17][C:5]1([C:7]([N:13]([C:8]([C:6]([C:9]1([H:25])[C:4](=[O:15])[N:14]([H:33])[c:3]2[n:12][c:1]([c:2]([s:16]2)[C:11]([H:29])([H:30])[H:31])[C:10]([H:26])([H:27])[H:28])([H:19])[H:20])([H:23])[H:24])[H:32])([H:21])[H:22])[H:18]', inchi_key='OWOQDJPLSXXRDV-YHMJCDSINA-N'), OptimizationResult(type='optimization', record_id=18434955, cmiles='[H:16][c:1]1[c:3]([c:6]([c:2]([c:5]([c:4]1[O:13][C:10]([H:23])([H:24])[H:25])[O:14][C:11]([H:26])([H:27])[H:28])[H:17])[F:15])[C@:9]2([C:7]([C:8]([N:12]2[H:29])([H:20])[H:21])([H:18])[H:19])[H:22]', inchi_key='XEUSJDWJUAPHMP-SECBINFHNA-N'), OptimizationResult(type='optimization', record_id=18434956, cmiles='[H:16][c:1]1[c:3]([c:6]([c:2]([c:5]([c:4]1[O:13][C:10]([H:23])([H:24])[H:25])[O:14][C:11]([H:26])([H:27])[H:28])[H:17])[F:15])[C@:9]2([C:7]([C:8]([N:12]2[H:29])([H:20])[H:21])([H:18])[H:19])[H:22]', inchi_key='XEUSJDWJUAPHMP-SECBINFHNA-N'), OptimizationResult(type='optimization', record_id=18434957, cmiles='[H:13][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:15])[N:9]([H:19])[H:20])[Cl:12])[C:7](=[O:10])[O:11][C:8]([H:16])([H:17])[H:18])[H:14]', inchi_key='NKBQKMXNIWIFAE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434958, cmiles='[H:13][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:15])[N:9]([H:19])[H:20])[Cl:12])[C:7](=[O:10])[O:11][C:8]([H:16])([H:17])[H:18])[H:14]', inchi_key='NKBQKMXNIWIFAE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434959, cmiles='[H:14][c:1]1[c:2]([c:4]([o:12][c:3]1[C@:8]2([C:7]([O:13][C:6]([C:5]([N:11]2[H:28])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])[H:22])[C:10]([H:26])([H:27])[C:9]([H:23])([H:24])[H:25])[H:15]', inchi_key='NUZROGSTBLQPSY-SECBINFHNA-N'), OptimizationResult(type='optimization', record_id=18434960, cmiles='[H:14][c:1]1[c:2]([c:4]([o:12][c:3]1[C@:8]2([C:7]([O:13][C:6]([C:5]([N:11]2[H:28])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])[H:22])[C:10]([H:26])([H:27])[C:9]([H:23])([H:24])[H:25])[H:15]', inchi_key='NUZROGSTBLQPSY-SECBINFHNA-N'), OptimizationResult(type='optimization', record_id=18434961, cmiles='[H:14][c:1]1[c:2]([c:4]([o:12][c:3]1[C@:8]2([C:7]([O:13][C:6]([C:5]([N:11]2[H:28])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])[H:22])[C:10]([H:26])([H:27])[C:9]([H:23])([H:24])[H:25])[H:15]', inchi_key='NUZROGSTBLQPSY-SECBINFHNA-N'), OptimizationResult(type='optimization', record_id=18435008, cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:18])[O:11][C:8]([O:12]2)([F:14])[F:15])[C:7](=[O:10])[O:13][C:9]([H:19])([H:20])[H:21])[H:17]', inchi_key='YOFVVETULGVRHY-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18434962, cmiles='[H:14][c:1]1[c:2]([c:4]([o:12][c:3]1[C@:8]2([C:7]([O:13][C:6]([C:5]([N:11]2[H:28])([H:16])[H:17])([H:18])[H:19])([H:20])[H:21])[H:22])[C:10]([H:26])([H:27])[C:9]([H:23])([H:24])[H:25])[H:15]', inchi_key='NUZROGSTBLQPSY-SECBINFHNA-N'), OptimizationResult(type='optimization', record_id=18434963, cmiles='[H:23][c:1]1[c:2]([c:6]([c:4]([c:7]([c:3]1[H:25])[Cl:21])[H:26])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[H:24]', inchi_key='HWTWZWGTRGDTNJ-VCHYOVAHNA-N'), OptimizationResult(type='optimization', record_id=18434964, cmiles='[H:23][c:1]1[c:2]([c:6]([c:4]([c:7]([c:3]1[H:25])[Cl:21])[H:26])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[H:24]', inchi_key='HWTWZWGTRGDTNJ-VCHYOVAHNA-N'), OptimizationResult(type='optimization', record_id=18434965, cmiles='[H:23][c:1]1[c:2]([c:6]([c:4]([c:7]([c:3]1[H:25])[Cl:21])[H:26])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[H:24]', inchi_key='HWTWZWGTRGDTNJ-VCHYOVAHNA-N'), OptimizationResult(type='optimization', record_id=18434966, cmiles='[H:23][c:1]1[c:2]([c:6]([c:4]([c:7]([c:3]1[H:25])[Cl:21])[H:26])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[H:24]', inchi_key='HWTWZWGTRGDTNJ-VCHYOVAHNA-N'), OptimizationResult(type='optimization', record_id=18434967, cmiles='[H:23][c:1]1[c:2]([c:6]([c:4]([c:7]([c:3]1[H:25])[Cl:21])[H:26])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[H:24]', inchi_key='HWTWZWGTRGDTNJ-VCHYOVAHNA-N'), OptimizationResult(type='optimization', record_id=18434968, cmiles='[H:23][c:1]1[c:2]([c:6]([c:4]([c:7]([c:3]1[H:25])[Cl:21])[H:26])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[H:24]', inchi_key='HWTWZWGTRGDTNJ-VCHYOVAHNA-N'), OptimizationResult(type='optimization', record_id=18434969, cmiles='[H:23][c:1]1[c:2]([c:6]([c:4]([c:7]([c:3]1[H:25])[Cl:21])[H:26])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[H:24]', inchi_key='HWTWZWGTRGDTNJ-VCHYOVAHNA-N'), OptimizationResult(type='optimization', record_id=18434970, cmiles='[H:23][c:1]1[c:2]([c:6]([c:4]([c:7]([c:3]1[H:25])[Cl:21])[H:26])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[H:24]', inchi_key='HWTWZWGTRGDTNJ-VCHYOVAHNA-N'), OptimizationResult(type='optimization', record_id=18434971, cmiles='[H:23][c:1]1[c:2]([c:6]([c:4]([c:7]([c:3]1[H:25])[Cl:21])[H:26])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[H:24]', inchi_key='HWTWZWGTRGDTNJ-VCHYOVAHNA-N'), OptimizationResult(type='optimization', record_id=18435006, cmiles='[H:23][c:1]1[c:2]([c:6]([c:4]([c:7]([c:3]1[H:25])[Cl:21])[H:26])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[H:24]', inchi_key='HWTWZWGTRGDTNJ-VCHYOVAHNA-N'), OptimizationResult(type='optimization', record_id=18435007, cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:18])[O:11][C:8]([O:12]2)([F:14])[F:15])[C:7](=[O:10])[O:13][C:9]([H:19])([H:20])[H:21])[H:17]', inchi_key='YOFVVETULGVRHY-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435009, cmiles='[H:16][c:1]1[c:2]([c:4]([c:9]([c:8]([c:3]1[H:18])[O:14][C:10]([H:22])([H:23])[n:12]2[c:6]([c:7]([c:5]([n:11]2)[H:20])[N:13]([H:24])[H:25])[H:21])[Cl:15])[H:19])[H:17]', inchi_key='BVGLCOCXWJCHGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435010, cmiles='[H:16][c:1]1[c:2]([c:4]([c:9]([c:8]([c:3]1[H:18])[O:14][C:10]([H:22])([H:23])[n:12]2[c:6]([c:7]([c:5]([n:11]2)[H:20])[N:13]([H:24])[H:25])[H:21])[Cl:15])[H:19])[H:17]', inchi_key='BVGLCOCXWJCHGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435011, cmiles='[H:16][c:1]1[c:2]([c:4]([c:9]([c:8]([c:3]1[H:18])[O:14][C:10]([H:22])([H:23])[n:12]2[c:6]([c:7]([c:5]([n:11]2)[H:20])[N:13]([H:24])[H:25])[H:21])[Cl:15])[H:19])[H:17]', inchi_key='BVGLCOCXWJCHGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435012, cmiles='[H:16][c:1]1[c:2]([c:4]([c:9]([c:8]([c:3]1[H:18])[O:14][C:10]([H:22])([H:23])[n:12]2[c:6]([c:7]([c:5]([n:11]2)[H:20])[N:13]([H:24])[H:25])[H:21])[Cl:15])[H:19])[H:17]', inchi_key='BVGLCOCXWJCHGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435013, cmiles='[H:16][c:1]1[c:2]([c:4]([c:9]([c:8]([c:3]1[H:18])[O:14][C:10]([H:22])([H:23])[n:12]2[c:6]([c:7]([c:5]([n:11]2)[H:20])[N:13]([H:24])[H:25])[H:21])[Cl:15])[H:19])[H:17]', inchi_key='BVGLCOCXWJCHGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435014, cmiles='[H:16][c:1]1[c:2]([c:4]([c:9]([c:8]([c:3]1[H:18])[O:14][C:10]([H:22])([H:23])[n:12]2[c:6]([c:7]([c:5]([n:11]2)[H:20])[N:13]([H:24])[H:25])[H:21])[Cl:15])[H:19])[H:17]', inchi_key='BVGLCOCXWJCHGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435015, cmiles='[H:16][c:1]1[c:2]([c:4]([c:9]([c:8]([c:3]1[H:18])[O:14][C:10]([H:22])([H:23])[n:12]2[c:6]([c:7]([c:5]([n:11]2)[H:20])[N:13]([H:24])[H:25])[H:21])[Cl:15])[H:19])[H:17]', inchi_key='BVGLCOCXWJCHGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435016, cmiles='[H:16][c:1]1[c:2]([c:4]([c:9]([c:8]([c:3]1[H:18])[O:14][C:10]([H:22])([H:23])[n:12]2[c:6]([c:7]([c:5]([n:11]2)[H:20])[N:13]([H:24])[H:25])[H:21])[Cl:15])[H:19])[H:17]', inchi_key='BVGLCOCXWJCHGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435017, cmiles='[H:16][c:1]1[c:2]([c:4]([c:9]([c:8]([c:3]1[H:18])[O:14][C:10]([H:22])([H:23])[n:12]2[c:6]([c:7]([c:5]([n:11]2)[H:20])[N:13]([H:24])[H:25])[H:21])[Cl:15])[H:19])[H:17]', inchi_key='BVGLCOCXWJCHGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435018, cmiles='[H:16][c:1]1[c:2]([c:4]([c:9]([c:8]([c:3]1[H:18])[O:14][C:10]([H:22])([H:23])[n:12]2[c:6]([c:7]([c:5]([n:11]2)[H:20])[N:13]([H:24])[H:25])[H:21])[Cl:15])[H:19])[H:17]', inchi_key='BVGLCOCXWJCHGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435019, cmiles='[H:16][c:1]1[c:2]([c:4]([c:9]([c:8]([c:3]1[H:18])[O:14][C:10]([H:22])([H:23])[n:12]2[c:6]([c:7]([c:5]([n:11]2)[H:20])[N:13]([H:24])[H:25])[H:21])[Cl:15])[H:19])[H:17]', inchi_key='BVGLCOCXWJCHGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435020, cmiles='[H:16][c:1]1[c:2]([c:4]([c:9]([c:8]([c:3]1[H:18])[O:14][C:10]([H:22])([H:23])[n:12]2[c:6]([c:7]([c:5]([n:11]2)[H:20])[N:13]([H:24])[H:25])[H:21])[Cl:15])[H:19])[H:17]', inchi_key='BVGLCOCXWJCHGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435021, cmiles='[H:16][c:1]1[c:2]([c:4]([c:9]([c:8]([c:3]1[H:18])[O:14][C:10]([H:22])([H:23])[n:12]2[c:6]([c:7]([c:5]([n:11]2)[H:20])[N:13]([H:24])[H:25])[H:21])[Cl:15])[H:19])[H:17]', inchi_key='BVGLCOCXWJCHGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435022, cmiles='[H:16][c:1]1[c:2]([c:4]([c:9]([c:8]([c:3]1[H:18])[O:14][C:10]([H:22])([H:23])[n:12]2[c:6]([c:7]([c:5]([n:11]2)[H:20])[N:13]([H:24])[H:25])[H:21])[Cl:15])[H:19])[H:17]', inchi_key='BVGLCOCXWJCHGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435023, cmiles='[H:16][c:1]1[c:2]([c:4]([c:9]([c:8]([c:3]1[H:18])[O:14][C:10]([H:22])([H:23])[n:12]2[c:6]([c:7]([c:5]([n:11]2)[H:20])[N:13]([H:24])[H:25])[H:21])[Cl:15])[H:19])[H:17]', inchi_key='BVGLCOCXWJCHGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435024, cmiles='[H:16][c:1]1[c:2]([c:4]([c:9]([c:8]([c:3]1[H:18])[O:14][C:10]([H:22])([H:23])[n:12]2[c:6]([c:7]([c:5]([n:11]2)[H:20])[N:13]([H:24])[H:25])[H:21])[Cl:15])[H:19])[H:17]', inchi_key='BVGLCOCXWJCHGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435025, cmiles='[H:16][c:1]1[c:2]([c:4]([c:9]([c:8]([c:3]1[H:18])[O:14][C:10]([H:22])([H:23])[n:12]2[c:6]([c:7]([c:5]([n:11]2)[H:20])[N:13]([H:24])[H:25])[H:21])[Cl:15])[H:19])[H:17]', inchi_key='BVGLCOCXWJCHGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435026, cmiles='[H:16][c:1]1[c:2]([c:6]2[c:4]([c:3]([c:5]1[O:10][C:8]([F:11])([F:12])[F:13])[H:18])[n:9][c:7]([s:14]2)[S:15][H:19])[H:17]', inchi_key='FDHNATDQODTQBI-YHMJCDSINA-N'), OptimizationResult(type='optimization', record_id=18435027, cmiles='[H:16][c:1]1[c:2]([c:6]2[c:4]([c:3]([c:5]1[O:10][C:8]([F:11])([F:12])[F:13])[H:18])[n:9][c:7]([s:14]2)[S:15][H:19])[H:17]', inchi_key='FDHNATDQODTQBI-YHMJCDSINA-N'), OptimizationResult(type='optimization', record_id=18435028, cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[F:14])[F:15])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[H:17]', inchi_key='HGHVKEVZFZSIJN-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435029, cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[F:14])[F:15])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[H:17]', inchi_key='HGHVKEVZFZSIJN-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435030, cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[F:14])[F:15])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[H:17]', inchi_key='HGHVKEVZFZSIJN-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435031, cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[F:14])[F:15])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[H:17]', inchi_key='HGHVKEVZFZSIJN-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435032, cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[F:14])[F:15])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[H:17]', inchi_key='HGHVKEVZFZSIJN-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435033, cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[F:14])[F:15])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[H:17]', inchi_key='HGHVKEVZFZSIJN-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435034, cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[F:14])[F:15])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[H:17]', inchi_key='HGHVKEVZFZSIJN-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435035, cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[F:14])[F:15])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[H:17]', inchi_key='HGHVKEVZFZSIJN-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435036, cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[F:14])[F:15])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[H:17]', inchi_key='HGHVKEVZFZSIJN-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435037, cmiles='[H:15][c:1]1[c:2]([c:4]([o:13][c:3]1[C@@:7]2([C:6]([O:14][C:5](=[O:11])[N:8]2[H:20])([H:17])[H:18])[H:19])[N+:9](=[O:12])[O-:10])[H:16]', inchi_key='NYKXEZPTLXAYIH-PLBDYLFSNA-N'), OptimizationResult(type='optimization', record_id=18435038, cmiles='[H:15][c:1]1[c:2]([c:4]([o:13][c:3]1[C@@:7]2([C:6]([O:14][C:5](=[O:11])[N:8]2[H:20])([H:17])[H:18])[H:19])[N+:9](=[O:12])[O-:10])[H:16]', inchi_key='NYKXEZPTLXAYIH-PLBDYLFSNA-N'), OptimizationResult(type='optimization', record_id=18435039, cmiles='[H:22][c:1]1[c:6]([c:12]([c:7]([c:10]2[c:8]1[n:16][c:13]([n:19]2[C:14]([H:29])([H:30])[H:31])/[N:18]=[N:17]\\\\[c:9]3[c:2]([c:4]([c:11]([c:5]([c:3]3[H:24])[H:26])[O:20][C:15]([H:32])([H:33])[H:34])[H:25])[H:23])[H:28])[Br:21])[H:27]', inchi_key='FZNBIBWHUXFOMF-HNENSFHCNA-N'), OptimizationResult(type='optimization', record_id=18435100, cmiles='[H:12][c:1]1[c:3]([c:2]([n:9][c:4]([n:8]1)[C:5](=[O:10])[C:7]([H:17])([H:18])[C:6]([H:14])([H:15])[H:16])[H:13])[Br:11]', inchi_key='KADOUKMPZXRWKI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435040, cmiles='[H:22][c:1]1[c:6]([c:12]([c:7]([c:10]2[c:8]1[n:16][c:13]([n:19]2[C:14]([H:29])([H:30])[H:31])/[N:18]=[N:17]\\\\[c:9]3[c:2]([c:4]([c:11]([c:5]([c:3]3[H:24])[H:26])[O:20][C:15]([H:32])([H:33])[H:34])[H:25])[H:23])[H:28])[Br:21])[H:27]', inchi_key='FZNBIBWHUXFOMF-HNENSFHCNA-N'), OptimizationResult(type='optimization', record_id=18435041, cmiles='[H:15][c:1]1[c:2]([c:8]([c:3]([c:6]2[c:5]1[c:7]([c:4]([n:11]([c:9]2=[O:12])[H:22])[H:18])[O:13][C:10]([H:19])([H:20])[H:21])[H:17])[Cl:14])[H:16]', inchi_key='JLRCBNLADGATRC-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18435042, cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435043, cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435044, cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435045, cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435060, cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435061, cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435062, cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435063, cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435064, cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435101, cmiles='[H:12][c:1]1[c:3]([c:2]([n:9][c:4]([n:8]1)[C:5](=[O:10])[C:7]([H:17])([H:18])[C:6]([H:14])([H:15])[H:16])[H:13])[Br:11]', inchi_key='KADOUKMPZXRWKI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435065, cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435066, cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435067, cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435068, cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435069, cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435102, cmiles='[H:12][c:1]1[c:2]([c:3]([n:9]([n:8]1)[C:7]([H:19])([H:20])[C:4](=[O:10])[C:6]([H:16])([H:17])[H:18])[C:5]([H:13])([H:14])[H:15])[I:11]', inchi_key='JSGPKDSTYVRKAL-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435070, cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435071, cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435072, cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435073, cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435074, cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435103, cmiles='[H:12][c:1]1[c:2]([c:3]([n:9]([n:8]1)[C:7]([H:19])([H:20])[C:4](=[O:10])[C:6]([H:16])([H:17])[H:18])[C:5]([H:13])([H:14])[H:15])[I:11]', inchi_key='JSGPKDSTYVRKAL-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435075, cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435076, cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435077, cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435078, cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435079, cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435104, cmiles='[H:12][c:1]1[c:2]([c:3]([n:9]([n:8]1)[C:7]([H:19])([H:20])[C:4](=[O:10])[C:6]([H:16])([H:17])[H:18])[C:5]([H:13])([H:14])[H:15])[I:11]', inchi_key='JSGPKDSTYVRKAL-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435080, cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435081, cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435082, cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435083, cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435092, cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435105, cmiles='[H:12][c:1]1[c:2]([c:3]([n:9]([n:8]1)[C:7]([H:19])([H:20])[C:4](=[O:10])[C:6]([H:16])([H:17])[H:18])[C:5]([H:13])([H:14])[H:15])[I:11]', inchi_key='JSGPKDSTYVRKAL-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435093, cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435094, cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435095, cmiles='[H:25][c:1]1[c:2]([c:4]([c:9]2[c:7]([c:3]1[H:27])[C:14]([C:16]([N:20]2[C:13](=[O:21])[C:19]([H:41])([H:42])[c:8]3[c:5]([c:10]4[c:11]([c:12]([c:6]3[H:30])[Cl:24])[O:23][C:18]([C:15]([C:17]([O:22]4)([H:37])[H:38])([H:33])[H:34])([H:39])[H:40])[H:29])([H:35])[H:36])([H:31])[H:32])[H:28])[H:26]', inchi_key='DUVLOBWJCHABJE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435096, cmiles='[H:14][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[C:7](=[O:11])[C:10]2([C:8]([C:9]2([H:19])[H:20])([H:17])[H:18])[H:21])[F:12])[H:16])[Br:13])[H:15]', inchi_key='NULDLBYCYVZYLM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435097, cmiles='[H:14][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[C:7](=[O:11])[C:10]2([C:8]([C:9]2([H:19])[H:20])([H:17])[H:18])[H:21])[F:12])[H:16])[Br:13])[H:15]', inchi_key='NULDLBYCYVZYLM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435098, cmiles='[H:14][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[C:7](=[O:11])[C:10]2([C:8]([C:9]2([H:19])[H:20])([H:17])[H:18])[H:21])[F:12])[H:16])[Br:13])[H:15]', inchi_key='NULDLBYCYVZYLM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435099, cmiles='[H:14][c:1]1[c:2]([c:6]([c:5]([c:3]([c:4]1[N:10]([H:22])[C:7](=[O:11])[C:9]([H:19])([H:20])[H:21])[C:8]([H:16])([H:17])[H:18])[Cl:12])[Br:13])[H:15]', inchi_key='KKYLGFXKQCOIOC-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18435106, cmiles='[H:13][c:1]1[c:2]([c:6]([c:3]([c:5]2=[N:9][C:7](=[O:12])[C:8]([N:10]=[c:4]12)([H:16])[H:17])[H:15])[N:11]([H:18])[H:19])[H:14]', inchi_key='CTGAJAPITKZSAW-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435107, cmiles='[H:14][c:1]1[c:2]([c:6]([c:5]([c:3]([c:4]1[C:7](=[O:12])[C:9]([H:20])([H:21])[H:22])[H:16])[C:8]([H:17])([H:18])[H:19])[O:13][C:11]([H:26])([H:27])[C:10]([H:23])([H:24])[H:25])[H:15]', inchi_key='BHTAQCNFJDHCGG-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435108, cmiles='[H:14][c:1]1[c:2]([c:6]([c:5]([c:3]([c:4]1[C:7](=[O:12])[C:9]([H:20])([H:21])[H:22])[H:16])[C:8]([H:17])([H:18])[H:19])[O:13][C:11]([H:26])([H:27])[C:10]([H:23])([H:24])[H:25])[H:15]', inchi_key='BHTAQCNFJDHCGG-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435109, cmiles='[H:14][c:1]1[c:2]([c:6]([c:5]([c:3]([c:4]1[C:7](=[O:12])[C:9]([H:20])([H:21])[H:22])[H:16])[C:8]([H:17])([H:18])[H:19])[O:13][C:11]([H:26])([H:27])[C:10]([H:23])([H:24])[H:25])[H:15]', inchi_key='BHTAQCNFJDHCGG-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435136, cmiles='[H:14][c:1]1[c:2]([c:6]([c:5]([c:3]([c:4]1[C:7](=[O:12])[C:9]([H:20])([H:21])[H:22])[H:16])[C:8]([H:17])([H:18])[H:19])[O:13][C:11]([H:26])([H:27])[C:10]([H:23])([H:24])[H:25])[H:15]', inchi_key='BHTAQCNFJDHCGG-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435137, cmiles='[H:24][c:1]1[c:2]([c:4]([c:5]2[c:6]([c:3]1[H:26])[s:23][c:7]([n:20]2)[N:21]([H:45])[C:8](=[O:22])[C:18]34[C:12]([C:15]5([C:9]([C:16]([C:13]3([H:35])[H:36])([C:11]([C:17]([C:10]5([H:29])[H:30])([C:14]4([H:37])[H:38])[H:41])([H:31])[H:32])[H:40])([H:27])[H:28])[H:39])([H:33])[H:34])[C:19]([H:42])([H:43])[H:44])[H:25]', inchi_key='QTLVCHWAAZMDDA-PKSOQXRJNA-N'), OptimizationResult(type='optimization', record_id=18435138, cmiles='[H:24][c:1]1[c:2]([c:4]([c:5]2[c:6]([c:3]1[H:26])[s:23][c:7]([n:20]2)[N:21]([H:45])[C:8](=[O:22])[C:18]34[C:12]([C:15]5([C:9]([C:16]([C:13]3([H:35])[H:36])([C:11]([C:17]([C:10]5([H:29])[H:30])([C:14]4([H:37])[H:38])[H:41])([H:31])[H:32])[H:40])([H:27])[H:28])[H:39])([H:33])[H:34])[C:19]([H:42])([H:43])[H:44])[H:25]', inchi_key='QTLVCHWAAZMDDA-PKSOQXRJNA-N'), OptimizationResult(type='optimization', record_id=18435139, cmiles='[H:15][c:1]1[c:6]([c:5]2[c:3]([c:4]([c:2]([n:11]2[H:20])[H:16])[C:8](=[O:12])[C:9]([H:17])([H:18])[H:19])[c:7]([n:10]1)[Br:14])[Br:13]', inchi_key='LAUSOQGKWCNAOK-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435140, cmiles='[H:16][c:1]1[c:3]([c:5]([c:2]([c:6]([c:4]1[N+:10](=[O:13])[O-:11])[F:15])[H:17])[O:14][H:22])[N:9]([H:21])[C:7](=[O:12])[C:8]([H:18])([H:19])[H:20]', inchi_key='QFASYSYRLMXXMN-KZFATGLANA-N'), OptimizationResult(type='optimization', record_id=18435141, cmiles='[H:16][c:1]1[c:3]([c:5]([c:2]([c:6]([c:4]1[N+:10](=[O:13])[O-:11])[F:15])[H:17])[O:14][H:22])[N:9]([H:21])[C:7](=[O:12])[C:8]([H:18])([H:19])[H:20]', inchi_key='QFASYSYRLMXXMN-KZFATGLANA-N'), OptimizationResult(type='optimization', record_id=18435142, cmiles='[H:14][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:16])[N:10]([H:23])[H:24])[O:12][C:8]([H:17])([H:18])[H:19])[C:7](=[O:11])[O:13][C:9]([H:20])([H:21])[H:22])[H:15]', inchi_key='MHHWLOGSLYQTTL-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435143, cmiles='[H:14][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:16])[N:10]([H:23])[H:24])[O:12][C:8]([H:17])([H:18])[H:19])[C:7](=[O:11])[O:13][C:9]([H:20])([H:21])[H:22])[H:15]', inchi_key='MHHWLOGSLYQTTL-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435144, cmiles='[H:16][c:1]1[c:2]([c:8]([c:6]([c:3]([c:7]1[F:13])[H:18])[C:10](=[O:12])[c:9]2[n:11][c:4]([c:5]([s:15]2)[H:20])[H:19])[F:14])[H:17]', inchi_key='ZKKMBJVFGBRCBZ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435145, cmiles='[H:16][c:1]1[c:2]([c:8]([c:6]([c:3]([c:7]1[F:13])[H:18])[C:10](=[O:12])[c:9]2[n:11][c:4]([c:5]([s:15]2)[H:20])[H:19])[F:14])[H:17]', inchi_key='ZKKMBJVFGBRCBZ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435146, cmiles='[H:16][c:1]1[c:2]([c:8]([c:6]([c:3]([c:7]1[F:13])[H:18])[C:10](=[O:12])[c:9]2[n:11][c:4]([c:5]([s:15]2)[H:20])[H:19])[F:14])[H:17]', inchi_key='ZKKMBJVFGBRCBZ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435147, cmiles='[H:16][c:1]1[c:2]([c:8]([c:6]([c:3]([c:7]1[F:13])[H:18])[C:10](=[O:12])[c:9]2[n:11][c:4]([c:5]([s:15]2)[H:20])[H:19])[F:14])[H:17]', inchi_key='ZKKMBJVFGBRCBZ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435148, cmiles='[H:16][c:1]1[c:2]([c:8]([c:6]([c:3]([c:7]1[F:13])[H:18])[C:10](=[O:12])[c:9]2[n:11][c:4]([c:5]([s:15]2)[H:20])[H:19])[F:14])[H:17]', inchi_key='ZKKMBJVFGBRCBZ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435149, cmiles='[H:16][c:1]1[c:2]([c:8]([c:6]([c:3]([c:7]1[F:13])[H:18])[C:10](=[O:12])[c:9]2[n:11][c:4]([c:5]([s:15]2)[H:20])[H:19])[F:14])[H:17]', inchi_key='ZKKMBJVFGBRCBZ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435150, cmiles='[H:16][c:1]1[c:2]([c:8]([c:6]([c:3]([c:7]1[F:13])[H:18])[C:10](=[O:12])[c:9]2[n:11][c:4]([c:5]([s:15]2)[H:20])[H:19])[F:14])[H:17]', inchi_key='ZKKMBJVFGBRCBZ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435151, cmiles='[H:15][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:17])[O:10][C:8]([O:11]2)([F:13])[F:14])[C:7](=[O:9])[O:12][H:18])[H:16]', inchi_key='ZGAQVJDFFVTWJK-WXRBYKJCNA-N'), OptimizationResult(type='optimization', record_id=18435152, cmiles='[H:15][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:17])[O:10][C:8]([O:11]2)([F:13])[F:14])[C:7](=[O:9])[O:12][H:18])[H:16]', inchi_key='ZGAQVJDFFVTWJK-WXRBYKJCNA-N'), OptimizationResult(type='optimization', record_id=18435153, cmiles='[H:21][c:1]1[n:15][c:4]([c:5]([s:20]1)[C:14]([H:35])([H:36])[c:6]2[n:16][c:2]3[c:3]([n:17]2[H:37])[C:8]([C:10]([C:9]([N:18]([C:7]3=[O:19])[H:38])([H:24])[H:25])([C:12]([H:29])([H:30])[H:31])[C:13]([H:32])([H:33])[H:34])([H:22])[H:23])[C:11]([H:26])([H:27])[H:28]', inchi_key='YOZKQLOCBPQIDD-KJQBJTEXNA-N'), OptimizationResult(type='optimization', record_id=18435154, cmiles='[H:21][c:1]1[n:15][c:4]([c:5]([s:20]1)[C:14]([H:35])([H:36])[c:6]2[n:16][c:2]3[c:3]([n:17]2[H:37])[C:8]([C:10]([C:9]([N:18]([C:7]3=[O:19])[H:38])([H:24])[H:25])([C:12]([H:29])([H:30])[H:31])[C:13]([H:32])([H:33])[H:34])([H:22])[H:23])[C:11]([H:26])([H:27])[H:28]', inchi_key='YOZKQLOCBPQIDD-KJQBJTEXNA-N'), OptimizationResult(type='optimization', record_id=18435155, cmiles='[H:21][c:1]1[n:15][c:4]([c:5]([s:20]1)[C:14]([H:35])([H:36])[c:6]2[n:16][c:2]3[c:3]([n:17]2[H:37])[C:8]([C:10]([C:9]([N:18]([C:7]3=[O:19])[H:38])([H:24])[H:25])([C:12]([H:29])([H:30])[H:31])[C:13]([H:32])([H:33])[H:34])([H:22])[H:23])[C:11]([H:26])([H:27])[H:28]', inchi_key='YOZKQLOCBPQIDD-KJQBJTEXNA-N'), OptimizationResult(type='optimization', record_id=18435156, cmiles='[H:21][c:1]1[n:15][c:4]([c:5]([s:20]1)[C:14]([H:35])([H:36])[c:6]2[n:16][c:2]3[c:3]([n:17]2[H:37])[C:8]([C:10]([C:9]([N:18]([C:7]3=[O:19])[H:38])([H:24])[H:25])([C:12]([H:29])([H:30])[H:31])[C:13]([H:32])([H:33])[H:34])([H:22])[H:23])[C:11]([H:26])([H:27])[H:28]', inchi_key='YOZKQLOCBPQIDD-KJQBJTEXNA-N'), OptimizationResult(type='optimization', record_id=18435157, cmiles='[H:21][c:1]1[n:15][c:4]([c:5]([s:20]1)[C:14]([H:35])([H:36])[c:6]2[n:16][c:2]3[c:3]([n:17]2[H:37])[C:8]([C:10]([C:9]([N:18]([C:7]3=[O:19])[H:38])([H:24])[H:25])([C:12]([H:29])([H:30])[H:31])[C:13]([H:32])([H:33])[H:34])([H:22])[H:23])[C:11]([H:26])([H:27])[H:28]', inchi_key='YOZKQLOCBPQIDD-KJQBJTEXNA-N'), OptimizationResult(type='optimization', record_id=18435158, cmiles='[H:21][c:1]1[n:15][c:4]([c:5]([s:20]1)[C:14]([H:35])([H:36])[c:6]2[n:16][c:2]3[c:3]([n:17]2[H:37])[C:8]([C:10]([C:9]([N:18]([C:7]3=[O:19])[H:38])([H:24])[H:25])([C:12]([H:29])([H:30])[H:31])[C:13]([H:32])([H:33])[H:34])([H:22])[H:23])[C:11]([H:26])([H:27])[H:28]', inchi_key='YOZKQLOCBPQIDD-KJQBJTEXNA-N'), OptimizationResult(type='optimization', record_id=18435173, cmiles='[H:21][c:1]1[n:15][c:4]([c:5]([s:20]1)[C:14]([H:35])([H:36])[c:6]2[n:16][c:2]3[c:3]([n:17]2[H:37])[C:8]([C:10]([C:9]([N:18]([C:7]3=[O:19])[H:38])([H:24])[H:25])([C:12]([H:29])([H:30])[H:31])[C:13]([H:32])([H:33])[H:34])([H:22])[H:23])[C:11]([H:26])([H:27])[H:28]', inchi_key='YOZKQLOCBPQIDD-KJQBJTEXNA-N'), OptimizationResult(type='optimization', record_id=18435174, cmiles='[H:21][c:1]1[n:15][c:4]([c:5]([s:20]1)[C:14]([H:35])([H:36])[c:6]2[n:16][c:2]3[c:3]([n:17]2[H:37])[C:8]([C:10]([C:9]([N:18]([C:7]3=[O:19])[H:38])([H:24])[H:25])([C:12]([H:29])([H:30])[H:31])[C:13]([H:32])([H:33])[H:34])([H:22])[H:23])[C:11]([H:26])([H:27])[H:28]', inchi_key='YOZKQLOCBPQIDD-KJQBJTEXNA-N'), OptimizationResult(type='optimization', record_id=18435175, cmiles='[H:21][c:1]1[n:15][c:4]([c:5]([s:20]1)[C:14]([H:35])([H:36])[c:6]2[n:16][c:2]3[c:3]([n:17]2[H:37])[C:8]([C:10]([C:9]([N:18]([C:7]3=[O:19])[H:38])([H:24])[H:25])([C:12]([H:29])([H:30])[H:31])[C:13]([H:32])([H:33])[H:34])([H:22])[H:23])[C:11]([H:26])([H:27])[H:28]', inchi_key='YOZKQLOCBPQIDD-KJQBJTEXNA-N'), OptimizationResult(type='optimization', record_id=18435176, cmiles='[H:21][c:1]1[n:15][c:4]([c:5]([s:20]1)[C:14]([H:35])([H:36])[c:6]2[n:16][c:2]3[c:3]([n:17]2[H:37])[C:8]([C:10]([C:9]([N:18]([C:7]3=[O:19])[H:38])([H:24])[H:25])([C:12]([H:29])([H:30])[H:31])[C:13]([H:32])([H:33])[H:34])([H:22])[H:23])[C:11]([H:26])([H:27])[H:28]', inchi_key='YOZKQLOCBPQIDD-KJQBJTEXNA-N'), OptimizationResult(type='optimization', record_id=18435177, cmiles='[H:21][c:1]1[n:15][c:4]([c:5]([s:20]1)[C:14]([H:35])([H:36])[c:6]2[n:16][c:2]3[c:3]([n:17]2[H:37])[C:8]([C:10]([C:9]([N:18]([C:7]3=[O:19])[H:38])([H:24])[H:25])([C:12]([H:29])([H:30])[H:31])[C:13]([H:32])([H:33])[H:34])([H:22])[H:23])[C:11]([H:26])([H:27])[H:28]', inchi_key='YOZKQLOCBPQIDD-KJQBJTEXNA-N'), OptimizationResult(type='optimization', record_id=18435178, cmiles='[H:21][c:1]1[n:15][c:4]([c:5]([s:20]1)[C:14]([H:35])([H:36])[c:6]2[n:16][c:2]3[c:3]([n:17]2[H:37])[C:8]([C:10]([C:9]([N:18]([C:7]3=[O:19])[H:38])([H:24])[H:25])([C:12]([H:29])([H:30])[H:31])[C:13]([H:32])([H:33])[H:34])([H:22])[H:23])[C:11]([H:26])([H:27])[H:28]', inchi_key='YOZKQLOCBPQIDD-KJQBJTEXNA-N'), OptimizationResult(type='optimization', record_id=18435179, cmiles='[H:21][c:1]1[n:15][c:4]([c:5]([s:20]1)[C:14]([H:35])([H:36])[c:6]2[n:16][c:2]3[c:3]([n:17]2[H:37])[C:8]([C:10]([C:9]([N:18]([C:7]3=[O:19])[H:38])([H:24])[H:25])([C:12]([H:29])([H:30])[H:31])[C:13]([H:32])([H:33])[H:34])([H:22])[H:23])[C:11]([H:26])([H:27])[H:28]', inchi_key='YOZKQLOCBPQIDD-KJQBJTEXNA-N'), OptimizationResult(type='optimization', record_id=18435180, cmiles='[H:17][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[N+:11](=[O:14])[O-:12])[C@:9]2([C:8]([O:15][C:7](=[O:13])[N:10]2[H:23])([H:20])[H:21])[H:22])[H:19])[Cl:16])[H:18]', inchi_key='KUEVBIUVYAXARJ-OVWMGBBENA-N'), OptimizationResult(type='optimization', record_id=18435181, cmiles='[H:19][c:1]1[c:2]([c:8]([c:14]2[c:10]([c:3]1[H:21])[c:13]([c:9]([n:18]2[H:31])[H:27])/[N:17]=[N:16]/[c:12]3[c:6]([c:4]([c:11]([c:5]([c:7]3[H:25])[H:23])[C:15]([H:28])([H:29])[H:30])[H:22])[H:24])[H:26])[H:20]', inchi_key='MMENFDXGEOAXRJ-ISLYRVAYNA-N'), OptimizationResult(type='optimization', record_id=18435182, cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435183, cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435184, cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435185, cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435186, cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435187, cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435188, cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435189, cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435190, cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435191, cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435192, cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435193, cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435194, cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435195, cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435214, cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435215, cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435216, cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435217, cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435218, cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435219, cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435220, cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435250, cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435251, cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435252, cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435253, cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435254, cmiles='[H:21][c:1]1[c:4]([c:12]([c:6]([c:11]([c:7]1[C:13](=[O:15])[O:18][c:10]2[c:3]([c:2]([c:8]3[c:9]([c:5]2[H:25])[O:17][C:14]([O:16]3)([H:27])[H:28])[H:22])[H:23])[F:19])[H:26])[Cl:20])[H:24]', inchi_key='CAIKHOKWTQADLM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435255, cmiles='[H:21][c:1]1[c:2]([n:16][c:4]([n:17][c:3]1[N@@:18]2[C:6]([C@@:8]([C:7]([C:5]2([H:22])[H:23])([C:9]([H:26])([H:27])[H:28])[C:10]([H:29])([H:30])[H:31])([C:11]([H:32])([H:33])[H:34])[O:20][H:46])([H:24])[H:25])[N:19]([C:13]([H:38])([H:39])[H:40])[C:14]([H:41])([H:42])[H:43])[C:15]([H:44])([H:45])[C:12]([H:35])([H:36])[H:37]', inchi_key='DVPZSRQYVQLDPD-OAHLLOKONA-N'), OptimizationResult(type='optimization', record_id=18435256, cmiles='[H:21][c:1]1[c:2]([n:16][c:4]([n:17][c:3]1[N@@:18]2[C:6]([C@@:8]([C:7]([C:5]2([H:22])[H:23])([C:9]([H:26])([H:27])[H:28])[C:10]([H:29])([H:30])[H:31])([C:11]([H:32])([H:33])[H:34])[O:20][H:46])([H:24])[H:25])[N:19]([C:13]([H:38])([H:39])[H:40])[C:14]([H:41])([H:42])[H:43])[C:15]([H:44])([H:45])[C:12]([H:35])([H:36])[H:37]', inchi_key='DVPZSRQYVQLDPD-OAHLLOKONA-N'), OptimizationResult(type='optimization', record_id=18435293, cmiles='[H:21][c:1]1[c:2]([n:16][c:4]([n:17][c:3]1[N@@:18]2[C:6]([C@@:8]([C:7]([C:5]2([H:22])[H:23])([C:9]([H:26])([H:27])[H:28])[C:10]([H:29])([H:30])[H:31])([C:11]([H:32])([H:33])[H:34])[O:20][H:46])([H:24])[H:25])[N:19]([C:13]([H:38])([H:39])[H:40])[C:14]([H:41])([H:42])[H:43])[C:15]([H:44])([H:45])[C:12]([H:35])([H:36])[H:37]', inchi_key='DVPZSRQYVQLDPD-OAHLLOKONA-N'), OptimizationResult(type='optimization', record_id=18435294, cmiles='[H:21][c:1]1[c:2]([n:16][c:4]([n:17][c:3]1[N@@:18]2[C:6]([C@@:8]([C:7]([C:5]2([H:22])[H:23])([C:9]([H:26])([H:27])[H:28])[C:10]([H:29])([H:30])[H:31])([C:11]([H:32])([H:33])[H:34])[O:20][H:46])([H:24])[H:25])[N:19]([C:13]([H:38])([H:39])[H:40])[C:14]([H:41])([H:42])[H:43])[C:15]([H:44])([H:45])[C:12]([H:35])([H:36])[H:37]', inchi_key='DVPZSRQYVQLDPD-OAHLLOKONA-N'), OptimizationResult(type='optimization', record_id=18435295, cmiles='[H:21][c:1]1[c:2]([n:16][c:4]([n:17][c:3]1[N@@:18]2[C:6]([C@@:8]([C:7]([C:5]2([H:22])[H:23])([C:9]([H:26])([H:27])[H:28])[C:10]([H:29])([H:30])[H:31])([C:11]([H:32])([H:33])[H:34])[O:20][H:46])([H:24])[H:25])[N:19]([C:13]([H:38])([H:39])[H:40])[C:14]([H:41])([H:42])[H:43])[C:15]([H:44])([H:45])[C:12]([H:35])([H:36])[H:37]', inchi_key='DVPZSRQYVQLDPD-OAHLLOKONA-N'), OptimizationResult(type='optimization', record_id=18435296, cmiles='[H:21][c:1]1[c:2]([n:16][c:4]([n:17][c:3]1[N@@:18]2[C:6]([C@@:8]([C:7]([C:5]2([H:22])[H:23])([C:9]([H:26])([H:27])[H:28])[C:10]([H:29])([H:30])[H:31])([C:11]([H:32])([H:33])[H:34])[O:20][H:46])([H:24])[H:25])[N:19]([C:13]([H:38])([H:39])[H:40])[C:14]([H:41])([H:42])[H:43])[C:15]([H:44])([H:45])[C:12]([H:35])([H:36])[H:37]', inchi_key='DVPZSRQYVQLDPD-OAHLLOKONA-N'), OptimizationResult(type='optimization', record_id=18439837, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18435297, cmiles='[H:15][c:1]1[c:2]([c:7]2[c:5]([c:3]([c:6]1[O:10][C:8]([F:11])([F:12])[F:13])[H:17])[n:9][c:4]([s:14]2)[H:18])[H:16]', inchi_key='KUZWMMJBAFVTFG-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435316, cmiles='[H:15][c:1]1[c:2]([c:7]2[c:5]([c:3]([c:6]1[O:10][C:8]([F:11])([F:12])[F:13])[H:17])[n:9][c:4]([s:14]2)[H:18])[H:16]', inchi_key='KUZWMMJBAFVTFG-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435317, cmiles='[H:13][c:1]1[c:2]([c:4]([o:11][c:3]1[C@:8]2([C:7]([O:12][C:6]([C:5]([N:10]2[H:25])([H:15])[H:16])([H:17])[H:18])([H:19])[H:20])[H:21])[C:9]([H:22])([H:23])[H:24])[H:14]', inchi_key='KBDCVIFDYRXZEJ-MRVPVSSYNA-N'), OptimizationResult(type='optimization', record_id=18435318, cmiles='[H:13][c:1]1[c:2]([c:4]([o:11][c:3]1[C@:8]2([C:7]([O:12][C:6]([C:5]([N:10]2[H:25])([H:15])[H:16])([H:17])[H:18])([H:19])[H:20])[H:21])[C:9]([H:22])([H:23])[H:24])[H:14]', inchi_key='KBDCVIFDYRXZEJ-MRVPVSSYNA-N'), OptimizationResult(type='optimization', record_id=18435319, cmiles='[H:17][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[C@@:9]2([C:8]([O:15][C:7](=[O:13])[N:10]2[H:23])([H:20])[H:21])[H:22])[N+:11](=[O:14])[O-:12])[H:19])[F:16])[H:18]', inchi_key='DTJYQYROGAHMRF-MLMLSQDANA-N'), OptimizationResult(type='optimization', record_id=18435320, cmiles='[H:17][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[C@@:9]2([C:8]([O:15][C:7](=[O:13])[N:10]2[H:23])([H:20])[H:21])[H:22])[N+:11](=[O:14])[O-:12])[H:19])[F:16])[H:18]', inchi_key='DTJYQYROGAHMRF-MLMLSQDANA-N'), OptimizationResult(type='optimization', record_id=18435321, cmiles='[H:17][c:1]1[c:3]([c:5]([c:4]([c:2]([c:6]1[Br:16])[H:18])[F:14])[F:15])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23]', inchi_key='OYTGDLHBJYHVHA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435322, cmiles='[H:17][c:1]1[c:3]([c:5]([c:4]([c:2]([c:6]1[Br:16])[H:18])[F:14])[F:15])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23]', inchi_key='OYTGDLHBJYHVHA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435342, cmiles='[H:17][c:1]1[c:3]([c:5]([c:4]([c:2]([c:6]1[Br:16])[H:18])[F:14])[F:15])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23]', inchi_key='OYTGDLHBJYHVHA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435343, cmiles='[H:17][c:1]1[c:3]([c:5]([c:4]([c:2]([c:6]1[Br:16])[H:18])[F:14])[F:15])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23]', inchi_key='OYTGDLHBJYHVHA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435344, cmiles='[H:17][c:1]1[c:3]([c:5]([c:4]([c:2]([c:6]1[Br:16])[H:18])[F:14])[F:15])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23]', inchi_key='OYTGDLHBJYHVHA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435345, cmiles='[H:17][c:1]1[c:3]([c:5]([c:4]([c:2]([c:6]1[Br:16])[H:18])[F:14])[F:15])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23]', inchi_key='OYTGDLHBJYHVHA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435346, cmiles='[H:17][c:1]1[c:3]([c:5]([c:4]([c:2]([c:6]1[Br:16])[H:18])[F:14])[F:15])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23]', inchi_key='OYTGDLHBJYHVHA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435347, cmiles='[H:17][c:1]1[c:3]([c:5]([c:4]([c:2]([c:6]1[Br:16])[H:18])[F:14])[F:15])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23]', inchi_key='OYTGDLHBJYHVHA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435348, cmiles='[H:12][c:2]1[c:3]([s:10][c:5]([c:4]1[Br:11])[C@@:7]([H:16])([C:6]([H:14])([H:15])[C:1]#[N:8])[N:9]([H:17])[H:18])[H:13]', inchi_key='RUTPAXTUUKFUJX-ZCFIWIBFNA-N'), OptimizationResult(type='optimization', record_id=18435349, cmiles='[H:12][c:2]1[c:3]([s:10][c:5]([c:4]1[Br:11])[C@@:7]([H:16])([C:6]([H:14])([H:15])[C:1]#[N:8])[N:9]([H:17])[H:18])[H:13]', inchi_key='RUTPAXTUUKFUJX-ZCFIWIBFNA-N'), OptimizationResult(type='optimization', record_id=18435350, cmiles='[H:12][c:2]1[c:3]([s:10][c:5]([c:4]1[Br:11])[C@@:7]([H:16])([C:6]([H:14])([H:15])[C:1]#[N:8])[N:9]([H:17])[H:18])[H:13]', inchi_key='RUTPAXTUUKFUJX-ZCFIWIBFNA-N'), OptimizationResult(type='optimization', record_id=18435386, cmiles='[H:12][c:2]1[c:3]([s:10][c:5]([c:4]1[Br:11])[C@@:7]([H:16])([C:6]([H:14])([H:15])[C:1]#[N:8])[N:9]([H:17])[H:18])[H:13]', inchi_key='RUTPAXTUUKFUJX-ZCFIWIBFNA-N'), OptimizationResult(type='optimization', record_id=18435387, cmiles='[H:12][c:2]1[c:3]([s:10][c:5]([c:4]1[Br:11])[C@@:7]([H:16])([C:6]([H:14])([H:15])[C:1]#[N:8])[N:9]([H:17])[H:18])[H:13]', inchi_key='RUTPAXTUUKFUJX-ZCFIWIBFNA-N'), OptimizationResult(type='optimization', record_id=18435388, cmiles='[H:12][c:2]1[c:3]([c:7]([c:5]([c:4]([c:6]1[N:9]=[C:1]=[O:10])[H:14])[C:8]([H:15])([H:16])[H:17])[Cl:11])[H:13]', inchi_key='CXYBLHZWJJNVQE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435389, cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFONA-N'), OptimizationResult(type='optimization', record_id=18435390, cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFONA-N'), OptimizationResult(type='optimization', record_id=18435391, cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFONA-N'), OptimizationResult(type='optimization', record_id=18435453, cmiles='[H:14][c:1]1[c:2]([c:4]([c:7]2[c:6]([c:3]1[H:16])[c:8]([c:5]([c:9](=[O:12])[n:11]2[H:22])[H:18])[O:13][C:10]([H:19])([H:20])[H:21])[H:17])[H:15]', inchi_key='LJYFMHAOCYPGMX-WXRBYKJCNA-N'), OptimizationResult(type='optimization', record_id=18435392, cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFONA-N'), OptimizationResult(type='optimization', record_id=18435393, cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFONA-N'), OptimizationResult(type='optimization', record_id=18435394, cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFONA-N'), OptimizationResult(type='optimization', record_id=18435395, cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFONA-N'), OptimizationResult(type='optimization', record_id=18435396, cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFONA-N'), OptimizationResult(type='optimization', record_id=18435423, cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFONA-N'), OptimizationResult(type='optimization', record_id=18435424, cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFONA-N'), OptimizationResult(type='optimization', record_id=18435425, cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFONA-N'), OptimizationResult(type='optimization', record_id=18435426, cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFONA-N'), OptimizationResult(type='optimization', record_id=18435427, cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFONA-N'), OptimizationResult(type='optimization', record_id=18435428, cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFONA-N'), OptimizationResult(type='optimization', record_id=18435429, cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFONA-N'), OptimizationResult(type='optimization', record_id=18435430, cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFONA-N'), OptimizationResult(type='optimization', record_id=18435431, cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFONA-N'), OptimizationResult(type='optimization', record_id=18435432, cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFONA-N'), OptimizationResult(type='optimization', record_id=18435433, cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFONA-N'), OptimizationResult(type='optimization', record_id=18435434, cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFONA-N'), OptimizationResult(type='optimization', record_id=18435449, cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFONA-N'), OptimizationResult(type='optimization', record_id=18435450, cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFONA-N'), OptimizationResult(type='optimization', record_id=18435451, cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFONA-N'), OptimizationResult(type='optimization', record_id=18435452, cmiles='[H:22][c:2]1[c:3]([c:5]([c:11]([c:9]([c:4]1[H:24])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](/[H:29])\\\\[c:10]3[c:6]([c:7]([s:21][c:8]3[H:28])[H:27])[H:26])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:25])[H:23]', inchi_key='UFMPKKOBDWVSEC-JYRVWZFONA-N'), OptimizationResult(type='optimization', record_id=18435454, cmiles='[H:14][c:1]1[c:4]([c:3]([c:6]([c:2]([c:5]1[O:12][C:8]([H:19])([H:20])[H:21])[H:15])[F:13])[C:7]([H:16])([H:17])[H:18])[N+:9](=[O:11])[O-:10]', inchi_key='WZHKFBNIRZIJSH-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435455, cmiles='[H:10][c:1]1[c:2]([n:8]([c:3]([n:6]1)/[C:4](=[N:7]/[O:9][H:16])/[H:12])[C:5]([H:13])([H:14])[H:15])[H:11]', inchi_key='UOXZSCQNOHAHIM-QPJJXVBHNA-N'), OptimizationResult(type='optimization', record_id=18435456, cmiles='[H:24][c:1]1[c:2]([c:6]([c:7]([c:3]([c:5]1[C:15]([H:36])([H:37])[H:38])[H:26])[n:20]2[c:9]([c:4]([c:8]([n:18]2)[C:17]([H:42])([H:43])[H:44])/[C:10](=[N:19]\\\\[N:21]3[C:11]([C:13]([O:22][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:23])[C:16]([H:39])([H:40])[H:41])[H:25]', inchi_key='PFSPKTRHNWGFHG-ODLFYWEKNA-N'), OptimizationResult(type='optimization', record_id=18435457, cmiles='[H:24][c:1]1[c:2]([c:6]([c:7]([c:3]([c:5]1[C:15]([H:36])([H:37])[H:38])[H:26])[n:20]2[c:9]([c:4]([c:8]([n:18]2)[C:17]([H:42])([H:43])[H:44])/[C:10](=[N:19]\\\\[N:21]3[C:11]([C:13]([O:22][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:23])[C:16]([H:39])([H:40])[H:41])[H:25]', inchi_key='PFSPKTRHNWGFHG-ODLFYWEKNA-N'), OptimizationResult(type='optimization', record_id=18435458, cmiles='[H:24][c:1]1[c:2]([c:6]([c:7]([c:3]([c:5]1[C:15]([H:36])([H:37])[H:38])[H:26])[n:20]2[c:9]([c:4]([c:8]([n:18]2)[C:17]([H:42])([H:43])[H:44])/[C:10](=[N:19]\\\\[N:21]3[C:11]([C:13]([O:22][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:23])[C:16]([H:39])([H:40])[H:41])[H:25]', inchi_key='PFSPKTRHNWGFHG-ODLFYWEKNA-N'), OptimizationResult(type='optimization', record_id=18435459, cmiles='[H:24][c:1]1[c:2]([c:6]([c:7]([c:3]([c:5]1[C:15]([H:36])([H:37])[H:38])[H:26])[n:20]2[c:9]([c:4]([c:8]([n:18]2)[C:17]([H:42])([H:43])[H:44])/[C:10](=[N:19]\\\\[N:21]3[C:11]([C:13]([O:22][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:23])[C:16]([H:39])([H:40])[H:41])[H:25]', inchi_key='PFSPKTRHNWGFHG-ODLFYWEKNA-N'), OptimizationResult(type='optimization', record_id=18435460, cmiles='[H:24][c:1]1[c:2]([c:6]([c:7]([c:3]([c:5]1[C:15]([H:36])([H:37])[H:38])[H:26])[n:20]2[c:9]([c:4]([c:8]([n:18]2)[C:17]([H:42])([H:43])[H:44])/[C:10](=[N:19]\\\\[N:21]3[C:11]([C:13]([O:22][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:23])[C:16]([H:39])([H:40])[H:41])[H:25]', inchi_key='PFSPKTRHNWGFHG-ODLFYWEKNA-N'), OptimizationResult(type='optimization', record_id=18435461, cmiles='[H:24][c:1]1[c:2]([c:6]([c:7]([c:3]([c:5]1[C:15]([H:36])([H:37])[H:38])[H:26])[n:20]2[c:9]([c:4]([c:8]([n:18]2)[C:17]([H:42])([H:43])[H:44])/[C:10](=[N:19]\\\\[N:21]3[C:11]([C:13]([O:22][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:23])[C:16]([H:39])([H:40])[H:41])[H:25]', inchi_key='PFSPKTRHNWGFHG-ODLFYWEKNA-N'), OptimizationResult(type='optimization', record_id=18435471, cmiles='[H:24][c:1]1[c:2]([c:6]([c:7]([c:3]([c:5]1[C:15]([H:36])([H:37])[H:38])[H:26])[n:20]2[c:9]([c:4]([c:8]([n:18]2)[C:17]([H:42])([H:43])[H:44])/[C:10](=[N:19]\\\\[N:21]3[C:11]([C:13]([O:22][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:23])[C:16]([H:39])([H:40])[H:41])[H:25]', inchi_key='PFSPKTRHNWGFHG-ODLFYWEKNA-N'), OptimizationResult(type='optimization', record_id=18435507, cmiles='[H:24][c:1]1[c:2]([c:6]([c:7]([c:3]([c:5]1[C:15]([H:36])([H:37])[H:38])[H:26])[n:20]2[c:9]([c:4]([c:8]([n:18]2)[C:17]([H:42])([H:43])[H:44])/[C:10](=[N:19]\\\\[N:21]3[C:11]([C:13]([O:22][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:23])[C:16]([H:39])([H:40])[H:41])[H:25]', inchi_key='PFSPKTRHNWGFHG-ODLFYWEKNA-N'), OptimizationResult(type='optimization', record_id=18435508, cmiles='[H:16][c:1]1[c:3]([c:6]([c:2]([c:5]([c:4]1[O:13][C:10]([H:23])([H:24])[H:25])[O:14][C:11]([H:26])([H:27])[H:28])[H:17])[Br:15])[C@:9]2([C:7]([C:8]([N:12]2[H:29])([H:20])[H:21])([H:18])[H:19])[H:22]', inchi_key='JDIPIXBHGGUKOR-SECBINFHNA-N'), OptimizationResult(type='optimization', record_id=18435509, cmiles='[H:16][c:1]1[c:3]([c:6]([c:2]([c:5]([c:4]1[O:13][C:10]([H:23])([H:24])[H:25])[O:14][C:11]([H:26])([H:27])[H:28])[H:17])[Br:15])[C@:9]2([C:7]([C:8]([N:12]2[H:29])([H:20])[H:21])([H:18])[H:19])[H:22]', inchi_key='JDIPIXBHGGUKOR-SECBINFHNA-N'), OptimizationResult(type='optimization', record_id=18435510, cmiles='[H:16][c:1]1[c:3]([c:6]([c:2]([c:5]([c:4]1[O:13][C:10]([H:23])([H:24])[H:25])[O:14][C:11]([H:26])([H:27])[H:28])[H:17])[Br:15])[C@:9]2([C:7]([C:8]([N:12]2[H:29])([H:20])[H:21])([H:18])[H:19])[H:22]', inchi_key='JDIPIXBHGGUKOR-SECBINFHNA-N'), OptimizationResult(type='optimization', record_id=18435511, cmiles='[H:18][c:1]1[c:2]([c:7]([c:9]([n:12][c:4]1[H:21])[O:16][H:24])[c:11]2[n:13][c:10]([n:14][o:15]2)[c:8]3[c:3]([c:5]([s:17][c:6]3[H:23])[H:22])[H:20])[H:19]', inchi_key='MLMBZQLCTHUGAO-YAQRNVERNA-N'), OptimizationResult(type='optimization', record_id=18435512, cmiles='[H:18][c:1]1[c:2]([c:7]([c:9]([n:12][c:4]1[H:21])[O:16][H:24])[c:11]2[n:13][c:10]([n:14][o:15]2)[c:8]3[c:3]([c:5]([s:17][c:6]3[H:23])[H:22])[H:20])[H:19]', inchi_key='MLMBZQLCTHUGAO-YAQRNVERNA-N'), OptimizationResult(type='optimization', record_id=18435513, cmiles='[H:18][c:1]1[c:2]([c:7]([c:9]([n:12][c:4]1[H:21])[O:16][H:24])[c:11]2[n:13][c:10]([n:14][o:15]2)[c:8]3[c:3]([c:5]([s:17][c:6]3[H:23])[H:22])[H:20])[H:19]', inchi_key='MLMBZQLCTHUGAO-YAQRNVERNA-N'), OptimizationResult(type='optimization', record_id=18435514, cmiles='[H:18][c:1]1[c:2]([c:7]([c:9]([n:12][c:4]1[H:21])[O:16][H:24])[c:11]2[n:13][c:10]([n:14][o:15]2)[c:8]3[c:3]([c:5]([s:17][c:6]3[H:23])[H:22])[H:20])[H:19]', inchi_key='MLMBZQLCTHUGAO-YAQRNVERNA-N'), OptimizationResult(type='optimization', record_id=18435515, cmiles='[H:18][c:1]1[c:2]([c:7]([c:9]([n:12][c:4]1[H:21])[O:16][H:24])[c:11]2[n:13][c:10]([n:14][o:15]2)[c:8]3[c:3]([c:5]([s:17][c:6]3[H:23])[H:22])[H:20])[H:19]', inchi_key='MLMBZQLCTHUGAO-YAQRNVERNA-N'), OptimizationResult(type='optimization', record_id=18435516, cmiles='[H:18][c:1]1[c:2]([c:7]([c:9]([n:12][c:4]1[H:21])[O:16][H:24])[c:11]2[n:13][c:10]([n:14][o:15]2)[c:8]3[c:3]([c:5]([s:17][c:6]3[H:23])[H:22])[H:20])[H:19]', inchi_key='MLMBZQLCTHUGAO-YAQRNVERNA-N'), OptimizationResult(type='optimization', record_id=18435517, cmiles='[H:18][c:1]1[c:2]([c:7]([c:9]([n:12][c:4]1[H:21])[O:16][H:24])[c:11]2[n:13][c:10]([n:14][o:15]2)[c:8]3[c:3]([c:5]([s:17][c:6]3[H:23])[H:22])[H:20])[H:19]', inchi_key='MLMBZQLCTHUGAO-YAQRNVERNA-N'), OptimizationResult(type='optimization', record_id=18435518, cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:12][C:8]([H:18])([H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[Cl:14])[H:17])[Cl:13])[H:16]', inchi_key='BTOTVAISQCMDLO-VMLGORBDNA-N'), OptimizationResult(type='optimization', record_id=18435519, cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:12][C:8]([H:18])([H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[Cl:14])[H:17])[Cl:13])[H:16]', inchi_key='BTOTVAISQCMDLO-VMLGORBDNA-N'), OptimizationResult(type='optimization', record_id=18435520, cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:12][C:8]([H:18])([H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[Cl:14])[H:17])[Cl:13])[H:16]', inchi_key='BTOTVAISQCMDLO-VMLGORBDNA-N'), OptimizationResult(type='optimization', record_id=18435521, cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:12][C:8]([H:18])([H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[Cl:14])[H:17])[Cl:13])[H:16]', inchi_key='BTOTVAISQCMDLO-VMLGORBDNA-N'), OptimizationResult(type='optimization', record_id=18435522, cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:12][C:8]([H:18])([H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[Cl:14])[H:17])[Cl:13])[H:16]', inchi_key='BTOTVAISQCMDLO-VMLGORBDNA-N'), OptimizationResult(type='optimization', record_id=18435523, cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:12][C:8]([H:18])([H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[Cl:14])[H:17])[Cl:13])[H:16]', inchi_key='BTOTVAISQCMDLO-VMLGORBDNA-N'), OptimizationResult(type='optimization', record_id=18435524, cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:12][C:8]([H:18])([H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[Cl:14])[H:17])[Cl:13])[H:16]', inchi_key='BTOTVAISQCMDLO-VMLGORBDNA-N'), OptimizationResult(type='optimization', record_id=18435525, cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:12][C:8]([H:18])([H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[Cl:14])[H:17])[Cl:13])[H:16]', inchi_key='BTOTVAISQCMDLO-VMLGORBDNA-N'), OptimizationResult(type='optimization', record_id=18435526, cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:12][C:8]([H:18])([H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[Cl:14])[H:17])[Cl:13])[H:16]', inchi_key='BTOTVAISQCMDLO-VMLGORBDNA-N'), OptimizationResult(type='optimization', record_id=18435527, cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:12][C:8]([H:18])([H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[Cl:14])[H:17])[Cl:13])[H:16]', inchi_key='BTOTVAISQCMDLO-VMLGORBDNA-N'), OptimizationResult(type='optimization', record_id=18435528, cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:12][C:8]([H:18])([H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[Cl:14])[H:17])[Cl:13])[H:16]', inchi_key='BTOTVAISQCMDLO-VMLGORBDNA-N'), OptimizationResult(type='optimization', record_id=18435529, cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:12][C:8]([H:18])([H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[Cl:14])[H:17])[Cl:13])[H:16]', inchi_key='BTOTVAISQCMDLO-VMLGORBDNA-N'), OptimizationResult(type='optimization', record_id=18435530, cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:12][C:8]([H:18])([H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[Cl:14])[H:17])[Cl:13])[H:16]', inchi_key='BTOTVAISQCMDLO-VMLGORBDNA-N'), OptimizationResult(type='optimization', record_id=18435531, cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:12][C:8]([H:18])([H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[Cl:14])[H:17])[Cl:13])[H:16]', inchi_key='BTOTVAISQCMDLO-VMLGORBDNA-N'), OptimizationResult(type='optimization', record_id=18435532, cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:12][C:8]([H:18])([H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[Cl:14])[H:17])[Cl:13])[H:16]', inchi_key='BTOTVAISQCMDLO-VMLGORBDNA-N'), OptimizationResult(type='optimization', record_id=18435533, cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:12][C:8]([H:18])([H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[Cl:14])[H:17])[Cl:13])[H:16]', inchi_key='BTOTVAISQCMDLO-VMLGORBDNA-N'), OptimizationResult(type='optimization', record_id=18435570, cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:12][C:8]([H:18])([H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[Cl:14])[H:17])[Cl:13])[H:16]', inchi_key='BTOTVAISQCMDLO-VMLGORBDNA-N'), OptimizationResult(type='optimization', record_id=18435589, cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:12][C:8]([H:18])([H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[Cl:14])[H:17])[Cl:13])[H:16]', inchi_key='BTOTVAISQCMDLO-VMLGORBDNA-N'), OptimizationResult(type='optimization', record_id=18435590, cmiles='[H:16][c:1]1[c:2]([c:5]([c:3]([c:6]2[c:4]1[n:9][c:7]([s:14]2)[Br:15])[H:18])[O:10][C:8]([F:11])([F:12])[F:13])[H:17]', inchi_key='KDMNQLMJVHMDCQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435591, cmiles='[H:16][c:1]1[c:2]([c:5]([c:3]([c:6]2[c:4]1[n:9][c:7]([s:14]2)[Br:15])[H:18])[O:10][C:8]([F:11])([F:12])[F:13])[H:17]', inchi_key='KDMNQLMJVHMDCQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435592, cmiles='[H:13][C:1]1([C:4]([N:11]([C:5]([C:2]([C:7]12[C:3]([C:8]([O:12][C:6]2([H:23])[H:24])([C:9]([H:25])([H:26])[H:27])[C:10]([H:28])([H:29])[H:30])([H:17])[H:18])([H:15])[H:16])([H:21])[H:22])[H:31])([H:19])[H:20])[H:14]', inchi_key='PKTOPEWHIUEXGV-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435593, cmiles='[H:16][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:18])[F:14])[H:17]', inchi_key='OQPRAYXKTMGFSY-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435594, cmiles='[H:16][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:18])[F:14])[H:17]', inchi_key='OQPRAYXKTMGFSY-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435595, cmiles='[H:16][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:18])[F:14])[H:17]', inchi_key='OQPRAYXKTMGFSY-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435596, cmiles='[H:16][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:18])[F:14])[H:17]', inchi_key='OQPRAYXKTMGFSY-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435597, cmiles='[H:16][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:18])[F:14])[H:17]', inchi_key='OQPRAYXKTMGFSY-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435598, cmiles='[H:16][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:18])[F:14])[H:17]', inchi_key='OQPRAYXKTMGFSY-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435599, cmiles='[H:16][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[H:18])[F:14])[H:17]', inchi_key='OQPRAYXKTMGFSY-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435600, cmiles='[H:13][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1/[C:7](=[N:9]\\\\[O:10][H:20])/[H:16])[O:11][C:8]([H:17])([H:18])[H:19])[H:15])[Cl:12])[H:14]', inchi_key='XEBQIYNTXZCUCV-YHYXMXQVNA-N'), OptimizationResult(type='optimization', record_id=18435601, cmiles='[H:13][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1/[C:7](=[N:9]\\\\[O:10][H:20])/[H:16])[O:11][C:8]([H:17])([H:18])[H:19])[H:15])[Cl:12])[H:14]', inchi_key='XEBQIYNTXZCUCV-YHYXMXQVNA-N'), OptimizationResult(type='optimization', record_id=18435602, cmiles='[H:25][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:27])[C:13](=[N:17][S:24]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](/[c:9]3[c:4]([c:5]([c:10]4[c:11]([c:7]3[H:31])[O:23][C:15]([O:22]4)([H:32])[H:33])[H:29])[H:28])\\\\[C:16]([H:34])([H:35])[H:36])[H:30])[H:26]', inchi_key='HYYIAXVKTRVUHC-CDDDEJBQNA-N'), OptimizationResult(type='optimization', record_id=18435710, cmiles='[H:14][c:1]1[c:3]([c:5]2[c:4]([c:2]([c:6]1[Br:13])[H:15])[O:10][C:8]([O:11]2)([H:16])[H:17])[C:7](=[O:9])[O:12][H:18]', inchi_key='QLRIAHYAWFMMSW-KZFATGLANA-N'), OptimizationResult(type='optimization', record_id=18435603, cmiles='[H:25][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:27])[C:13](=[N:17][S:24]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](/[c:9]3[c:4]([c:5]([c:10]4[c:11]([c:7]3[H:31])[O:23][C:15]([O:22]4)([H:32])[H:33])[H:29])[H:28])\\\\[C:16]([H:34])([H:35])[H:36])[H:30])[H:26]', inchi_key='HYYIAXVKTRVUHC-CDDDEJBQNA-N'), OptimizationResult(type='optimization', record_id=18435604, cmiles='[H:25][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:27])[C:13](=[N:17][S:24]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](/[c:9]3[c:4]([c:5]([c:10]4[c:11]([c:7]3[H:31])[O:23][C:15]([O:22]4)([H:32])[H:33])[H:29])[H:28])\\\\[C:16]([H:34])([H:35])[H:36])[H:30])[H:26]', inchi_key='HYYIAXVKTRVUHC-CDDDEJBQNA-N'), OptimizationResult(type='optimization', record_id=18435612, cmiles='[H:25][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:27])[C:13](=[N:17][S:24]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](/[c:9]3[c:4]([c:5]([c:10]4[c:11]([c:7]3[H:31])[O:23][C:15]([O:22]4)([H:32])[H:33])[H:29])[H:28])\\\\[C:16]([H:34])([H:35])[H:36])[H:30])[H:26]', inchi_key='HYYIAXVKTRVUHC-CDDDEJBQNA-N'), OptimizationResult(type='optimization', record_id=18435613, cmiles='[H:25][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:27])[C:13](=[N:17][S:24]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](/[c:9]3[c:4]([c:5]([c:10]4[c:11]([c:7]3[H:31])[O:23][C:15]([O:22]4)([H:32])[H:33])[H:29])[H:28])\\\\[C:16]([H:34])([H:35])[H:36])[H:30])[H:26]', inchi_key='HYYIAXVKTRVUHC-CDDDEJBQNA-N'), OptimizationResult(type='optimization', record_id=18435614, cmiles='[H:25][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:27])[C:13](=[N:17][S:24]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](/[c:9]3[c:4]([c:5]([c:10]4[c:11]([c:7]3[H:31])[O:23][C:15]([O:22]4)([H:32])[H:33])[H:29])[H:28])\\\\[C:16]([H:34])([H:35])[H:36])[H:30])[H:26]', inchi_key='HYYIAXVKTRVUHC-CDDDEJBQNA-N'), OptimizationResult(type='optimization', record_id=18435615, cmiles='[H:25][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:27])[C:13](=[N:17][S:24]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](/[c:9]3[c:4]([c:5]([c:10]4[c:11]([c:7]3[H:31])[O:23][C:15]([O:22]4)([H:32])[H:33])[H:29])[H:28])\\\\[C:16]([H:34])([H:35])[H:36])[H:30])[H:26]', inchi_key='HYYIAXVKTRVUHC-CDDDEJBQNA-N'), OptimizationResult(type='optimization', record_id=18435616, cmiles='[H:25][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:27])[C:13](=[N:17][S:24]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](/[c:9]3[c:4]([c:5]([c:10]4[c:11]([c:7]3[H:31])[O:23][C:15]([O:22]4)([H:32])[H:33])[H:29])[H:28])\\\\[C:16]([H:34])([H:35])[H:36])[H:30])[H:26]', inchi_key='HYYIAXVKTRVUHC-CDDDEJBQNA-N'), OptimizationResult(type='optimization', record_id=18435617, cmiles='[H:25][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:27])[C:13](=[N:17][S:24]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](/[c:9]3[c:4]([c:5]([c:10]4[c:11]([c:7]3[H:31])[O:23][C:15]([O:22]4)([H:32])[H:33])[H:29])[H:28])\\\\[C:16]([H:34])([H:35])[H:36])[H:30])[H:26]', inchi_key='HYYIAXVKTRVUHC-CDDDEJBQNA-N'), OptimizationResult(type='optimization', record_id=18435618, cmiles='[H:25][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:27])[C:13](=[N:17][S:24]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](/[c:9]3[c:4]([c:5]([c:10]4[c:11]([c:7]3[H:31])[O:23][C:15]([O:22]4)([H:32])[H:33])[H:29])[H:28])\\\\[C:16]([H:34])([H:35])[H:36])[H:30])[H:26]', inchi_key='HYYIAXVKTRVUHC-CDDDEJBQNA-N'), OptimizationResult(type='optimization', record_id=18435619, cmiles='[H:25][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:27])[C:13](=[N:17][S:24]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](/[c:9]3[c:4]([c:5]([c:10]4[c:11]([c:7]3[H:31])[O:23][C:15]([O:22]4)([H:32])[H:33])[H:29])[H:28])\\\\[C:16]([H:34])([H:35])[H:36])[H:30])[H:26]', inchi_key='HYYIAXVKTRVUHC-CDDDEJBQNA-N'), OptimizationResult(type='optimization', record_id=18435620, cmiles='[H:25][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:27])[C:13](=[N:17][S:24]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](/[c:9]3[c:4]([c:5]([c:10]4[c:11]([c:7]3[H:31])[O:23][C:15]([O:22]4)([H:32])[H:33])[H:29])[H:28])\\\\[C:16]([H:34])([H:35])[H:36])[H:30])[H:26]', inchi_key='HYYIAXVKTRVUHC-CDDDEJBQNA-N'), OptimizationResult(type='optimization', record_id=18435621, cmiles='[H:25][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:27])[C:13](=[N:17][S:24]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](/[c:9]3[c:4]([c:5]([c:10]4[c:11]([c:7]3[H:31])[O:23][C:15]([O:22]4)([H:32])[H:33])[H:29])[H:28])\\\\[C:16]([H:34])([H:35])[H:36])[H:30])[H:26]', inchi_key='HYYIAXVKTRVUHC-CDDDEJBQNA-N'), OptimizationResult(type='optimization', record_id=18435622, cmiles='[H:25][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:27])[C:13](=[N:17][S:24]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](/[c:9]3[c:4]([c:5]([c:10]4[c:11]([c:7]3[H:31])[O:23][C:15]([O:22]4)([H:32])[H:33])[H:29])[H:28])\\\\[C:16]([H:34])([H:35])[H:36])[H:30])[H:26]', inchi_key='HYYIAXVKTRVUHC-CDDDEJBQNA-N'), OptimizationResult(type='optimization', record_id=18435623, cmiles='[H:25][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:27])[C:13](=[N:17][S:24]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](/[c:9]3[c:4]([c:5]([c:10]4[c:11]([c:7]3[H:31])[O:23][C:15]([O:22]4)([H:32])[H:33])[H:29])[H:28])\\\\[C:16]([H:34])([H:35])[H:36])[H:30])[H:26]', inchi_key='HYYIAXVKTRVUHC-CDDDEJBQNA-N'), OptimizationResult(type='optimization', record_id=18435624, cmiles='[H:25][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:27])[C:13](=[N:17][S:24]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](/[c:9]3[c:4]([c:5]([c:10]4[c:11]([c:7]3[H:31])[O:23][C:15]([O:22]4)([H:32])[H:33])[H:29])[H:28])\\\\[C:16]([H:34])([H:35])[H:36])[H:30])[H:26]', inchi_key='HYYIAXVKTRVUHC-CDDDEJBQNA-N'), OptimizationResult(type='optimization', record_id=18435625, cmiles='[H:24][c:1]1[c:2]([c:10]2[c:11]([c:14]([c:6]([c:3]([c:13]2/[N:18]=[N:17]\\\\[c:12]3[c:4]([c:7]([c:15]([c:8]([c:5]3[H:28])[H:31])[S:23](=[O:19])(=[O:20])[O:22][H:34])[H:30])[H:27])[H:26])[H:29])[O:21][H:33])[n:16][c:9]1[H:32])[H:25]', inchi_key='JIAGGSRRAAHALT-OVKKYNHZNA-N'), OptimizationResult(type='optimization', record_id=18435626, cmiles='[H:24][c:1]1[c:2]([c:10]2[c:11]([c:14]([c:6]([c:3]([c:13]2/[N:18]=[N:17]\\\\[c:12]3[c:4]([c:7]([c:15]([c:8]([c:5]3[H:28])[H:31])[S:23](=[O:19])(=[O:20])[O:22][H:34])[H:30])[H:27])[H:26])[H:29])[O:21][H:33])[n:16][c:9]1[H:32])[H:25]', inchi_key='JIAGGSRRAAHALT-OVKKYNHZNA-N'), OptimizationResult(type='optimization', record_id=18435627, cmiles='[H:24][c:1]1[c:2]([c:10]2[c:11]([c:14]([c:6]([c:3]([c:13]2/[N:18]=[N:17]\\\\[c:12]3[c:4]([c:7]([c:15]([c:8]([c:5]3[H:28])[H:31])[S:23](=[O:19])(=[O:20])[O:22][H:34])[H:30])[H:27])[H:26])[H:29])[O:21][H:33])[n:16][c:9]1[H:32])[H:25]', inchi_key='JIAGGSRRAAHALT-OVKKYNHZNA-N'), OptimizationResult(type='optimization', record_id=18435628, cmiles='[H:24][c:1]1[c:2]([c:10]2[c:11]([c:14]([c:6]([c:3]([c:13]2/[N:18]=[N:17]\\\\[c:12]3[c:4]([c:7]([c:15]([c:8]([c:5]3[H:28])[H:31])[S:23](=[O:19])(=[O:20])[O:22][H:34])[H:30])[H:27])[H:26])[H:29])[O:21][H:33])[n:16][c:9]1[H:32])[H:25]', inchi_key='JIAGGSRRAAHALT-OVKKYNHZNA-N'), OptimizationResult(type='optimization', record_id=18435629, cmiles='[H:22][c:1]1[c:2]([c:5]([c:7]2[c:3]([c:4]1[C:14]([H:32])([H:33])[H:34])[c:6]([c:8]([n:18]2[H:43])[C:16]([H:38])([H:39])[H:40])[C:17]([H:41])([H:42])[C:9](=[O:20])[N:19]3[C:10]([C:12]([S:21][C:13]([C:11]3([H:26])[H:27])([H:30])[H:31])([H:28])[H:29])([H:24])[H:25])[C:15]([H:35])([H:36])[H:37])[H:23]', inchi_key='HVWZCHRYRJAUCV-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435630, cmiles='[H:22][c:1]1[c:2]([c:5]([c:7]2[c:3]([c:4]1[C:14]([H:32])([H:33])[H:34])[c:6]([c:8]([n:18]2[H:43])[C:16]([H:38])([H:39])[H:40])[C:17]([H:41])([H:42])[C:9](=[O:20])[N:19]3[C:10]([C:12]([S:21][C:13]([C:11]3([H:26])[H:27])([H:30])[H:31])([H:28])[H:29])([H:24])[H:25])[C:15]([H:35])([H:36])[H:37])[H:23]', inchi_key='HVWZCHRYRJAUCV-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435631, cmiles='[H:22][c:1]1[c:2]([c:5]([c:7]2[c:3]([c:4]1[C:14]([H:32])([H:33])[H:34])[c:6]([c:8]([n:18]2[H:43])[C:16]([H:38])([H:39])[H:40])[C:17]([H:41])([H:42])[C:9](=[O:20])[N:19]3[C:10]([C:12]([S:21][C:13]([C:11]3([H:26])[H:27])([H:30])[H:31])([H:28])[H:29])([H:24])[H:25])[C:15]([H:35])([H:36])[H:37])[H:23]', inchi_key='HVWZCHRYRJAUCV-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435632, cmiles='[H:22][c:1]1[c:2]([c:5]([c:7]2[c:3]([c:4]1[C:14]([H:32])([H:33])[H:34])[c:6]([c:8]([n:18]2[H:43])[C:16]([H:38])([H:39])[H:40])[C:17]([H:41])([H:42])[C:9](=[O:20])[N:19]3[C:10]([C:12]([S:21][C:13]([C:11]3([H:26])[H:27])([H:30])[H:31])([H:28])[H:29])([H:24])[H:25])[C:15]([H:35])([H:36])[H:37])[H:23]', inchi_key='HVWZCHRYRJAUCV-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435633, cmiles='[H:22][c:1]1[c:2]([c:5]([c:7]2[c:3]([c:4]1[C:14]([H:32])([H:33])[H:34])[c:6]([c:8]([n:18]2[H:43])[C:16]([H:38])([H:39])[H:40])[C:17]([H:41])([H:42])[C:9](=[O:20])[N:19]3[C:10]([C:12]([S:21][C:13]([C:11]3([H:26])[H:27])([H:30])[H:31])([H:28])[H:29])([H:24])[H:25])[C:15]([H:35])([H:36])[H:37])[H:23]', inchi_key='HVWZCHRYRJAUCV-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435634, cmiles='[H:22][c:1]1[c:2]([c:5]([c:7]2[c:3]([c:4]1[C:14]([H:32])([H:33])[H:34])[c:6]([c:8]([n:18]2[H:43])[C:16]([H:38])([H:39])[H:40])[C:17]([H:41])([H:42])[C:9](=[O:20])[N:19]3[C:10]([C:12]([S:21][C:13]([C:11]3([H:26])[H:27])([H:30])[H:31])([H:28])[H:29])([H:24])[H:25])[C:15]([H:35])([H:36])[H:37])[H:23]', inchi_key='HVWZCHRYRJAUCV-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435635, cmiles='[H:22][c:1]1[c:2]([c:5]([c:7]2[c:3]([c:4]1[C:14]([H:32])([H:33])[H:34])[c:6]([c:8]([n:18]2[H:43])[C:16]([H:38])([H:39])[H:40])[C:17]([H:41])([H:42])[C:9](=[O:20])[N:19]3[C:10]([C:12]([S:21][C:13]([C:11]3([H:26])[H:27])([H:30])[H:31])([H:28])[H:29])([H:24])[H:25])[C:15]([H:35])([H:36])[H:37])[H:23]', inchi_key='HVWZCHRYRJAUCV-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435667, cmiles='[H:15][C:3]1([C@:8]2([C:4]([C:2]([C:7]([O:10]2)([H:23])[H:24])([H:13])[H:14])([H:17])[H:18])[C:6]([N:9]([C:5]([C:1]1([H:11])[H:12])([H:19])[H:20])[H:25])([H:21])[H:22])[H:16]', inchi_key='BLXRCCOYFVHFFD-QMMMGPOBNA-N'), OptimizationResult(type='optimization', record_id=18435678, cmiles='[H:22][c:1]1[c:2]([c:6]([c:11]2[c:9]([c:3]1[H:24])[C:13](=[N:15][S:20]2(=[O:18])=[O:19])[N:17]([H:31])/[N:16]=[C:14](/[H:30])\\\\[c:10]3[c:4]([c:7]([c:12]([c:8]([c:5]3[H:26])[H:29])[Cl:21])[H:28])[H:25])[H:27])[H:23]', inchi_key='RBJUODFIBTUASL-NDPOHRJLNA-N'), OptimizationResult(type='optimization', record_id=18435679, cmiles='[H:22][c:1]1[c:2]([c:6]([c:11]2[c:9]([c:3]1[H:24])[C:13](=[N:15][S:20]2(=[O:18])=[O:19])[N:17]([H:31])/[N:16]=[C:14](/[H:30])\\\\[c:10]3[c:4]([c:7]([c:12]([c:8]([c:5]3[H:26])[H:29])[Cl:21])[H:28])[H:25])[H:27])[H:23]', inchi_key='RBJUODFIBTUASL-NDPOHRJLNA-N'), OptimizationResult(type='optimization', record_id=18435680, cmiles='[H:22][c:1]1[c:2]([c:6]([c:11]2[c:9]([c:3]1[H:24])[C:13](=[N:15][S:20]2(=[O:18])=[O:19])[N:17]([H:31])/[N:16]=[C:14](/[H:30])\\\\[c:10]3[c:4]([c:7]([c:12]([c:8]([c:5]3[H:26])[H:29])[Cl:21])[H:28])[H:25])[H:27])[H:23]', inchi_key='RBJUODFIBTUASL-NDPOHRJLNA-N'), OptimizationResult(type='optimization', record_id=18435682, cmiles='[H:22][c:1]1[c:2]([c:6]([c:11]2[c:9]([c:3]1[H:24])[C:13](=[N:15][S:20]2(=[O:18])=[O:19])[N:17]([H:31])/[N:16]=[C:14](/[H:30])\\\\[c:10]3[c:4]([c:7]([c:12]([c:8]([c:5]3[H:26])[H:29])[Cl:21])[H:28])[H:25])[H:27])[H:23]', inchi_key='RBJUODFIBTUASL-NDPOHRJLNA-N'), OptimizationResult(type='optimization', record_id=18435685, cmiles='[H:22][c:1]1[c:2]([c:6]([c:11]2[c:9]([c:3]1[H:24])[C:13](=[N:15][S:20]2(=[O:18])=[O:19])[N:17]([H:31])/[N:16]=[C:14](/[H:30])\\\\[c:10]3[c:4]([c:7]([c:12]([c:8]([c:5]3[H:26])[H:29])[Cl:21])[H:28])[H:25])[H:27])[H:23]', inchi_key='RBJUODFIBTUASL-NDPOHRJLNA-N'), OptimizationResult(type='optimization', record_id=18435687, cmiles='[H:22][c:1]1[c:2]([c:6]([c:11]2[c:9]([c:3]1[H:24])[C:13](=[N:15][S:20]2(=[O:18])=[O:19])[N:17]([H:31])/[N:16]=[C:14](/[H:30])\\\\[c:10]3[c:4]([c:7]([c:12]([c:8]([c:5]3[H:26])[H:29])[Cl:21])[H:28])[H:25])[H:27])[H:23]', inchi_key='RBJUODFIBTUASL-NDPOHRJLNA-N'), OptimizationResult(type='optimization', record_id=18435689, cmiles='[H:22][c:1]1[c:2]([c:6]([c:11]2[c:9]([c:3]1[H:24])[C:13](=[N:15][S:20]2(=[O:18])=[O:19])[N:17]([H:31])/[N:16]=[C:14](/[H:30])\\\\[c:10]3[c:4]([c:7]([c:12]([c:8]([c:5]3[H:26])[H:29])[Cl:21])[H:28])[H:25])[H:27])[H:23]', inchi_key='RBJUODFIBTUASL-NDPOHRJLNA-N'), OptimizationResult(type='optimization', record_id=18435692, cmiles='[H:22][c:1]1[c:2]([c:6]([c:11]2[c:9]([c:3]1[H:24])[C:13](=[N:15][S:20]2(=[O:18])=[O:19])[N:17]([H:31])/[N:16]=[C:14](/[H:30])\\\\[c:10]3[c:4]([c:7]([c:12]([c:8]([c:5]3[H:26])[H:29])[Cl:21])[H:28])[H:25])[H:27])[H:23]', inchi_key='RBJUODFIBTUASL-NDPOHRJLNA-N'), OptimizationResult(type='optimization', record_id=18435694, cmiles='[H:15][c:1]1[c:2]([c:7]([c:5]([c:4]2[c:6]1[n:11]([n:10][c:3]2[H:17])[H:21])[C:8](=[O:12])[O:13][C:9]([H:18])([H:19])[H:20])[Br:14])[H:16]', inchi_key='ZVKNYIAOEMIAKP-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18435708, cmiles='[H:15][c:1]1[c:2]([c:7]([c:5]([c:4]2[c:6]1[n:11]([n:10][c:3]2[H:17])[H:21])[C:8](=[O:12])[O:13][C:9]([H:18])([H:19])[H:20])[Br:14])[H:16]', inchi_key='ZVKNYIAOEMIAKP-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18435712, cmiles='[H:14][c:1]1[c:3]([c:5]2[c:4]([c:2]([c:6]1[Br:13])[H:15])[O:10][C:8]([O:11]2)([H:16])[H:17])[C:7](=[O:9])[O:12][H:18]', inchi_key='QLRIAHYAWFMMSW-KZFATGLANA-N'), OptimizationResult(type='optimization', record_id=18435715, cmiles='[H:15][c:1]1[c:2]([c:8]([c:3]([c:5]2[c:7]1[n:11]([c:4]([c:6]2/[C:9](=[N:10]\\\\[O:13][H:22])/[N:12]([H:20])[H:21])[H:18])[H:19])[H:17])[Cl:14])[H:16]', inchi_key='NQUMMDGIACLAOM-WOESNOLKNA-N'), OptimizationResult(type='optimization', record_id=18435716, cmiles='[H:15][c:1]1[c:2]([c:8]([c:3]([c:5]2[c:7]1[n:11]([c:4]([c:6]2/[C:9](=[N:10]\\\\[O:13][H:22])/[N:12]([H:20])[H:21])[H:18])[H:19])[H:17])[Cl:14])[H:16]', inchi_key='NQUMMDGIACLAOM-WOESNOLKNA-N'), OptimizationResult(type='optimization', record_id=18435717, cmiles='[H:22][c:2]1[c:3]([c:6]([c:9]([c:8]([c:4]1[H:24])[C:17]([H:34])([H:35])[H:36])[O:20][H:37])/[C:12](=[N:19]\\\\[c:11]2[c:5]([c:7]3[c:10]([s:21]2)[C:14]([C:16]([C:15]([C:13]3([H:26])[H:27])([H:30])[H:31])([H:32])[H:33])([H:28])[H:29])[C:1]#[N:18])/[H:25])[H:23]', inchi_key='LANFFDKUZRNWPH-GRSHGNNSNA-N'), OptimizationResult(type='optimization', record_id=18435718, cmiles='[H:22][c:2]1[c:3]([c:6]([c:9]([c:8]([c:4]1[H:24])[C:17]([H:34])([H:35])[H:36])[O:20][H:37])/[C:12](=[N:19]\\\\[c:11]2[c:5]([c:7]3[c:10]([s:21]2)[C:14]([C:16]([C:15]([C:13]3([H:26])[H:27])([H:30])[H:31])([H:32])[H:33])([H:28])[H:29])[C:1]#[N:18])/[H:25])[H:23]', inchi_key='LANFFDKUZRNWPH-GRSHGNNSNA-N'), OptimizationResult(type='optimization', record_id=18435719, cmiles='[H:22][c:2]1[c:3]([c:6]([c:9]([c:8]([c:4]1[H:24])[C:17]([H:34])([H:35])[H:36])[O:20][H:37])/[C:12](=[N:19]\\\\[c:11]2[c:5]([c:7]3[c:10]([s:21]2)[C:14]([C:16]([C:15]([C:13]3([H:26])[H:27])([H:30])[H:31])([H:32])[H:33])([H:28])[H:29])[C:1]#[N:18])/[H:25])[H:23]', inchi_key='LANFFDKUZRNWPH-GRSHGNNSNA-N'), OptimizationResult(type='optimization', record_id=18435720, cmiles='[H:22][c:2]1[c:3]([c:6]([c:9]([c:8]([c:4]1[H:24])[C:17]([H:34])([H:35])[H:36])[O:20][H:37])/[C:12](=[N:19]\\\\[c:11]2[c:5]([c:7]3[c:10]([s:21]2)[C:14]([C:16]([C:15]([C:13]3([H:26])[H:27])([H:30])[H:31])([H:32])[H:33])([H:28])[H:29])[C:1]#[N:18])/[H:25])[H:23]', inchi_key='LANFFDKUZRNWPH-GRSHGNNSNA-N'), OptimizationResult(type='optimization', record_id=18435721, cmiles='[H:17][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:19])[c:7]([c:5]([n:14]2[C:9](=[O:16])[C:13]([H:27])([H:28])[H:29])[H:21])[C@:12]3([C:10]([C:11]([N:15]3[H:30])([H:24])[H:25])([H:22])[H:23])[H:26])[H:20])[H:18]', inchi_key='KJKZEKOIKVBXEB-GFCCVEGCNA-N'), OptimizationResult(type='optimization', record_id=18435722, cmiles='[H:17][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:19])[c:7]([c:5]([n:14]2[C:9](=[O:16])[C:13]([H:27])([H:28])[H:29])[H:21])[C@:12]3([C:10]([C:11]([N:15]3[H:30])([H:24])[H:25])([H:22])[H:23])[H:26])[H:20])[H:18]', inchi_key='KJKZEKOIKVBXEB-GFCCVEGCNA-N'), OptimizationResult(type='optimization', record_id=18435723, cmiles='[H:17][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:19])[c:7]([c:5]([n:14]2[C:9](=[O:16])[C:13]([H:27])([H:28])[H:29])[H:21])[C@:12]3([C:10]([C:11]([N:15]3[H:30])([H:24])[H:25])([H:22])[H:23])[H:26])[H:20])[H:18]', inchi_key='KJKZEKOIKVBXEB-GFCCVEGCNA-N'), OptimizationResult(type='optimization', record_id=18435724, cmiles='[H:19][C:7]([H:20])([H:21])[c:3]1[c:1]([c:6]([o:18][n:13]1)[C:10]([H:28])([H:29])[H:30])[C:11]([H:31])([H:32])[n:14]2[c:5]([c:2]([c:4]([n:12]2)[C:8]([H:22])([H:23])[H:24])[N+:15](=[O:17])[O-:16])[C:9]([H:25])([H:26])[H:27]', inchi_key='IDFPHVPZWIMCID-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435725, cmiles='[H:19][C:7]([H:20])([H:21])[c:3]1[c:1]([c:6]([o:18][n:13]1)[C:10]([H:28])([H:29])[H:30])[C:11]([H:31])([H:32])[n:14]2[c:5]([c:2]([c:4]([n:12]2)[C:8]([H:22])([H:23])[H:24])[N+:15](=[O:17])[O-:16])[C:9]([H:25])([H:26])[H:27]', inchi_key='IDFPHVPZWIMCID-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435726, cmiles='[H:19][C:7]([H:20])([H:21])[c:3]1[c:1]([c:6]([o:18][n:13]1)[C:10]([H:28])([H:29])[H:30])[C:11]([H:31])([H:32])[n:14]2[c:5]([c:2]([c:4]([n:12]2)[C:8]([H:22])([H:23])[H:24])[N+:15](=[O:17])[O-:16])[C:9]([H:25])([H:26])[H:27]', inchi_key='IDFPHVPZWIMCID-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435868, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:14])[H:18])[Br:15])[H:17]', inchi_key='DOMAWQDRRDVRNF-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435727, cmiles='[H:19][C:7]([H:20])([H:21])[c:3]1[c:1]([c:6]([o:18][n:13]1)[C:10]([H:28])([H:29])[H:30])[C:11]([H:31])([H:32])[n:14]2[c:5]([c:2]([c:4]([n:12]2)[C:8]([H:22])([H:23])[H:24])[N+:15](=[O:17])[O-:16])[C:9]([H:25])([H:26])[H:27]', inchi_key='IDFPHVPZWIMCID-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435728, cmiles='[H:19][C:7]([H:20])([H:21])[c:3]1[c:1]([c:6]([o:18][n:13]1)[C:10]([H:28])([H:29])[H:30])[C:11]([H:31])([H:32])[n:14]2[c:5]([c:2]([c:4]([n:12]2)[C:8]([H:22])([H:23])[H:24])[N+:15](=[O:17])[O-:16])[C:9]([H:25])([H:26])[H:27]', inchi_key='IDFPHVPZWIMCID-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435729, cmiles='[H:19][C:7]([H:20])([H:21])[c:3]1[c:1]([c:6]([o:18][n:13]1)[C:10]([H:28])([H:29])[H:30])[C:11]([H:31])([H:32])[n:14]2[c:5]([c:2]([c:4]([n:12]2)[C:8]([H:22])([H:23])[H:24])[N+:15](=[O:17])[O-:16])[C:9]([H:25])([H:26])[H:27]', inchi_key='IDFPHVPZWIMCID-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435730, cmiles='[H:19][C:7]([H:20])([H:21])[c:3]1[c:1]([c:6]([o:18][n:13]1)[C:10]([H:28])([H:29])[H:30])[C:11]([H:31])([H:32])[n:14]2[c:5]([c:2]([c:4]([n:12]2)[C:8]([H:22])([H:23])[H:24])[N+:15](=[O:17])[O-:16])[C:9]([H:25])([H:26])[H:27]', inchi_key='IDFPHVPZWIMCID-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435731, cmiles='[H:19][C:7]([H:20])([H:21])[c:3]1[c:1]([c:6]([o:18][n:13]1)[C:10]([H:28])([H:29])[H:30])[C:11]([H:31])([H:32])[n:14]2[c:5]([c:2]([c:4]([n:12]2)[C:8]([H:22])([H:23])[H:24])[N+:15](=[O:17])[O-:16])[C:9]([H:25])([H:26])[H:27]', inchi_key='IDFPHVPZWIMCID-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435732, cmiles='[H:19][C:7]([H:20])([H:21])[c:3]1[c:1]([c:6]([o:18][n:13]1)[C:10]([H:28])([H:29])[H:30])[C:11]([H:31])([H:32])[n:14]2[c:5]([c:2]([c:4]([n:12]2)[C:8]([H:22])([H:23])[H:24])[N+:15](=[O:17])[O-:16])[C:9]([H:25])([H:26])[H:27]', inchi_key='IDFPHVPZWIMCID-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435902, cmiles='[H:11][c:1]1[c:2]([s:10][c:4]([c:3]1[C:7]([H:16])([H:17])[H:18])[C@:8]([H:19])([C:6](=[C:5]([H:13])[H:14])[H:15])[N:9]([H:20])[H:21])[H:12]', inchi_key='APNISKPGAIYMOJ-ZETCQYMHNA-N'), OptimizationResult(type='optimization', record_id=18435733, cmiles='[H:19][C:7]([H:20])([H:21])[c:3]1[c:1]([c:6]([o:18][n:13]1)[C:10]([H:28])([H:29])[H:30])[C:11]([H:31])([H:32])[n:14]2[c:5]([c:2]([c:4]([n:12]2)[C:8]([H:22])([H:23])[H:24])[N+:15](=[O:17])[O-:16])[C:9]([H:25])([H:26])[H:27]', inchi_key='IDFPHVPZWIMCID-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435760, cmiles='[H:9][c:1]1[c:2]([n:5][c:3]([s:7]1)[C:4](=[O:6])[H:10])[Cl:8]', inchi_key='FIRXGZJYHGJBPL-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435770, cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:19])[F:12])[C:7]([H:20])([H:21])[S:16](=[O:9])(=[O:10])[C:8]([F:13])([F:14])[F:15])[F:11])[H:18]', inchi_key='ZOTYJNXPZYCALL-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435771, cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:19])[F:12])[C:7]([H:20])([H:21])[S:16](=[O:9])(=[O:10])[C:8]([F:13])([F:14])[F:15])[F:11])[H:18]', inchi_key='ZOTYJNXPZYCALL-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435772, cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:19])[F:12])[C:7]([H:20])([H:21])[S:16](=[O:9])(=[O:10])[C:8]([F:13])([F:14])[F:15])[F:11])[H:18]', inchi_key='ZOTYJNXPZYCALL-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435808, cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:19])[F:12])[C:7]([H:20])([H:21])[S:16](=[O:9])(=[O:10])[C:8]([F:13])([F:14])[F:15])[F:11])[H:18]', inchi_key='ZOTYJNXPZYCALL-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435830, cmiles='[H:22][C@:6]1([C@@:7]([C:5]([N@:15]([C:4]1([H:18])[H:19])[C:13]([H:37])([H:38])[c:2]2[c:1]([n:14][c:3]([s:17]2)[C:8]([H:23])([H:24])[H:25])[C:12]([H:35])([H:36])[C:11]([H:32])([H:33])[H:34])([H:20])[H:21])([C:10]([H:29])([H:30])[H:31])[O:16][H:39])[C:9]([H:26])([H:27])[H:28]', inchi_key='YUQWLHRBVJFFRO-ZANVPECINA-N'), OptimizationResult(type='optimization', record_id=18435903, cmiles='[H:11][c:1]1[c:2]([s:10][c:4]([c:3]1[C:7]([H:16])([H:17])[H:18])[C@:8]([H:19])([C:6](=[C:5]([H:13])[H:14])[H:15])[N:9]([H:20])[H:21])[H:12]', inchi_key='APNISKPGAIYMOJ-ZETCQYMHNA-N'), OptimizationResult(type='optimization', record_id=18435831, cmiles='[H:22][C@:6]1([C@@:7]([C:5]([N@:15]([C:4]1([H:18])[H:19])[C:13]([H:37])([H:38])[c:2]2[c:1]([n:14][c:3]([s:17]2)[C:8]([H:23])([H:24])[H:25])[C:12]([H:35])([H:36])[C:11]([H:32])([H:33])[H:34])([H:20])[H:21])([C:10]([H:29])([H:30])[H:31])[O:16][H:39])[C:9]([H:26])([H:27])[H:28]', inchi_key='YUQWLHRBVJFFRO-ZANVPECINA-N'), OptimizationResult(type='optimization', record_id=18435832, cmiles='[H:22][C@:6]1([C@@:7]([C:5]([N@:15]([C:4]1([H:18])[H:19])[C:13]([H:37])([H:38])[c:2]2[c:1]([n:14][c:3]([s:17]2)[C:8]([H:23])([H:24])[H:25])[C:12]([H:35])([H:36])[C:11]([H:32])([H:33])[H:34])([H:20])[H:21])([C:10]([H:29])([H:30])[H:31])[O:16][H:39])[C:9]([H:26])([H:27])[H:28]', inchi_key='YUQWLHRBVJFFRO-ZANVPECINA-N'), OptimizationResult(type='optimization', record_id=18435833, cmiles='[H:22][C@:6]1([C@@:7]([C:5]([N@:15]([C:4]1([H:18])[H:19])[C:13]([H:37])([H:38])[c:2]2[c:1]([n:14][c:3]([s:17]2)[C:8]([H:23])([H:24])[H:25])[C:12]([H:35])([H:36])[C:11]([H:32])([H:33])[H:34])([H:20])[H:21])([C:10]([H:29])([H:30])[H:31])[O:16][H:39])[C:9]([H:26])([H:27])[H:28]', inchi_key='YUQWLHRBVJFFRO-ZANVPECINA-N'), OptimizationResult(type='optimization', record_id=18435834, cmiles='[H:22][C@:6]1([C@@:7]([C:5]([N@:15]([C:4]1([H:18])[H:19])[C:13]([H:37])([H:38])[c:2]2[c:1]([n:14][c:3]([s:17]2)[C:8]([H:23])([H:24])[H:25])[C:12]([H:35])([H:36])[C:11]([H:32])([H:33])[H:34])([H:20])[H:21])([C:10]([H:29])([H:30])[H:31])[O:16][H:39])[C:9]([H:26])([H:27])[H:28]', inchi_key='YUQWLHRBVJFFRO-ZANVPECINA-N'), OptimizationResult(type='optimization', record_id=18435835, cmiles='[H:22][C@:6]1([C@@:7]([C:5]([N@:15]([C:4]1([H:18])[H:19])[C:13]([H:37])([H:38])[c:2]2[c:1]([n:14][c:3]([s:17]2)[C:8]([H:23])([H:24])[H:25])[C:12]([H:35])([H:36])[C:11]([H:32])([H:33])[H:34])([H:20])[H:21])([C:10]([H:29])([H:30])[H:31])[O:16][H:39])[C:9]([H:26])([H:27])[H:28]', inchi_key='YUQWLHRBVJFFRO-ZANVPECINA-N'), OptimizationResult(type='optimization', record_id=18435836, cmiles='[H:22][C@:6]1([C@@:7]([C:5]([N@:15]([C:4]1([H:18])[H:19])[C:13]([H:37])([H:38])[c:2]2[c:1]([n:14][c:3]([s:17]2)[C:8]([H:23])([H:24])[H:25])[C:12]([H:35])([H:36])[C:11]([H:32])([H:33])[H:34])([H:20])[H:21])([C:10]([H:29])([H:30])[H:31])[O:16][H:39])[C:9]([H:26])([H:27])[H:28]', inchi_key='YUQWLHRBVJFFRO-ZANVPECINA-N'), OptimizationResult(type='optimization', record_id=18435837, cmiles='[H:22][C@:6]1([C@@:7]([C:5]([N@:15]([C:4]1([H:18])[H:19])[C:13]([H:37])([H:38])[c:2]2[c:1]([n:14][c:3]([s:17]2)[C:8]([H:23])([H:24])[H:25])[C:12]([H:35])([H:36])[C:11]([H:32])([H:33])[H:34])([H:20])[H:21])([C:10]([H:29])([H:30])[H:31])[O:16][H:39])[C:9]([H:26])([H:27])[H:28]', inchi_key='YUQWLHRBVJFFRO-ZANVPECINA-N'), OptimizationResult(type='optimization', record_id=18435838, cmiles='[H:22][C@:6]1([C@@:7]([C:5]([N@:15]([C:4]1([H:18])[H:19])[C:13]([H:37])([H:38])[c:2]2[c:1]([n:14][c:3]([s:17]2)[C:8]([H:23])([H:24])[H:25])[C:12]([H:35])([H:36])[C:11]([H:32])([H:33])[H:34])([H:20])[H:21])([C:10]([H:29])([H:30])[H:31])[O:16][H:39])[C:9]([H:26])([H:27])[H:28]', inchi_key='YUQWLHRBVJFFRO-ZANVPECINA-N'), OptimizationResult(type='optimization', record_id=18435839, cmiles='[H:22][C@:6]1([C@@:7]([C:5]([N@:15]([C:4]1([H:18])[H:19])[C:13]([H:37])([H:38])[c:2]2[c:1]([n:14][c:3]([s:17]2)[C:8]([H:23])([H:24])[H:25])[C:12]([H:35])([H:36])[C:11]([H:32])([H:33])[H:34])([H:20])[H:21])([C:10]([H:29])([H:30])[H:31])[O:16][H:39])[C:9]([H:26])([H:27])[H:28]', inchi_key='YUQWLHRBVJFFRO-ZANVPECINA-N'), OptimizationResult(type='optimization', record_id=18435840, cmiles='[H:22][C@:6]1([C@@:7]([C:5]([N@:15]([C:4]1([H:18])[H:19])[C:13]([H:37])([H:38])[c:2]2[c:1]([n:14][c:3]([s:17]2)[C:8]([H:23])([H:24])[H:25])[C:12]([H:35])([H:36])[C:11]([H:32])([H:33])[H:34])([H:20])[H:21])([C:10]([H:29])([H:30])[H:31])[O:16][H:39])[C:9]([H:26])([H:27])[H:28]', inchi_key='YUQWLHRBVJFFRO-ZANVPECINA-N'), OptimizationResult(type='optimization', record_id=18435841, cmiles='[H:23][c:1]1[c:2]([c:4]([c:7]([c:5]([c:3]1[H:25])[H:27])[c:12]2[n:17][c:6]([c:8]([s:22]2)[c:11]3[n:18][c:9]4[c:10]([n:19]3[H:35])[C:14]([C:15]([C:16]([N:20]([C:13]4=[O:21])[H:36])([H:33])[H:34])([H:31])[H:32])([H:29])[H:30])[H:28])[H:26])[H:24]', inchi_key='LJURVHBCFMKPNM-FQFUPTBWNA-N'), OptimizationResult(type='optimization', record_id=18435842, cmiles='[H:23][c:1]1[c:2]([c:4]([c:7]([c:5]([c:3]1[H:25])[H:27])[c:12]2[n:17][c:6]([c:8]([s:22]2)[c:11]3[n:18][c:9]4[c:10]([n:19]3[H:35])[C:14]([C:15]([C:16]([N:20]([C:13]4=[O:21])[H:36])([H:33])[H:34])([H:31])[H:32])([H:29])[H:30])[H:28])[H:26])[H:24]', inchi_key='LJURVHBCFMKPNM-FQFUPTBWNA-N'), OptimizationResult(type='optimization', record_id=18435843, cmiles='[H:23][c:1]1[c:2]([c:4]([c:7]([c:5]([c:3]1[H:25])[H:27])[c:12]2[n:17][c:6]([c:8]([s:22]2)[c:11]3[n:18][c:9]4[c:10]([n:19]3[H:35])[C:14]([C:15]([C:16]([N:20]([C:13]4=[O:21])[H:36])([H:33])[H:34])([H:31])[H:32])([H:29])[H:30])[H:28])[H:26])[H:24]', inchi_key='LJURVHBCFMKPNM-FQFUPTBWNA-N'), OptimizationResult(type='optimization', record_id=18435844, cmiles='[H:23][c:1]1[c:2]([c:4]([c:7]([c:5]([c:3]1[H:25])[H:27])[c:12]2[n:17][c:6]([c:8]([s:22]2)[c:11]3[n:18][c:9]4[c:10]([n:19]3[H:35])[C:14]([C:15]([C:16]([N:20]([C:13]4=[O:21])[H:36])([H:33])[H:34])([H:31])[H:32])([H:29])[H:30])[H:28])[H:26])[H:24]', inchi_key='LJURVHBCFMKPNM-FQFUPTBWNA-N'), OptimizationResult(type='optimization', record_id=18435845, cmiles='[H:22][c:2]1[c:3]([c:6]([c:10]([c:9]([c:5]1[H:25])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](\\\\[H:29])/[c:11]3[c:7]([c:4]([c:8]([s:21]3)[H:28])[H:24])[H:27])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:26])[H:23]', inchi_key='PPYHSTHBEXLRNW-FMIVXFBMNA-N'), OptimizationResult(type='optimization', record_id=18435846, cmiles='[H:22][c:2]1[c:3]([c:6]([c:10]([c:9]([c:5]1[H:25])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](\\\\[H:29])/[c:11]3[c:7]([c:4]([c:8]([s:21]3)[H:28])[H:24])[H:27])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:26])[H:23]', inchi_key='PPYHSTHBEXLRNW-FMIVXFBMNA-N'), OptimizationResult(type='optimization', record_id=18435847, cmiles='[H:22][c:2]1[c:3]([c:6]([c:10]([c:9]([c:5]1[H:25])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](\\\\[H:29])/[c:11]3[c:7]([c:4]([c:8]([s:21]3)[H:28])[H:24])[H:27])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:26])[H:23]', inchi_key='PPYHSTHBEXLRNW-FMIVXFBMNA-N'), OptimizationResult(type='optimization', record_id=18435848, cmiles='[H:22][c:2]1[c:3]([c:6]([c:10]([c:9]([c:5]1[H:25])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](\\\\[H:29])/[c:11]3[c:7]([c:4]([c:8]([s:21]3)[H:28])[H:24])[H:27])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:26])[H:23]', inchi_key='PPYHSTHBEXLRNW-FMIVXFBMNA-N'), OptimizationResult(type='optimization', record_id=18435904, cmiles='[H:12][c:1]1[c:3]([c:6]([c:4]([c:2]([c:5]1/[N:9]=[C:7](/[H:16])\\\\[O:10][C:8]([H:17])([H:18])[H:19])[H:13])[H:15])[Cl:11])[H:14]', inchi_key='GEUDANRXSBCHEO-POHAHGRENA-N'), OptimizationResult(type='optimization', record_id=18435849, cmiles='[H:22][c:2]1[c:3]([c:6]([c:10]([c:9]([c:5]1[H:25])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](\\\\[H:29])/[c:11]3[c:7]([c:4]([c:8]([s:21]3)[H:28])[H:24])[H:27])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:26])[H:23]', inchi_key='PPYHSTHBEXLRNW-FMIVXFBMNA-N'), OptimizationResult(type='optimization', record_id=18435850, cmiles='[H:22][c:2]1[c:3]([c:6]([c:10]([c:9]([c:5]1[H:25])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](\\\\[H:29])/[c:11]3[c:7]([c:4]([c:8]([s:21]3)[H:28])[H:24])[H:27])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:26])[H:23]', inchi_key='PPYHSTHBEXLRNW-FMIVXFBMNA-N'), OptimizationResult(type='optimization', record_id=18435851, cmiles='[H:22][c:2]1[c:3]([c:6]([c:10]([c:9]([c:5]1[H:25])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](\\\\[H:29])/[c:11]3[c:7]([c:4]([c:8]([s:21]3)[H:28])[H:24])[H:27])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:26])[H:23]', inchi_key='PPYHSTHBEXLRNW-FMIVXFBMNA-N'), OptimizationResult(type='optimization', record_id=18435852, cmiles='[H:22][c:2]1[c:3]([c:6]([c:10]([c:9]([c:5]1[H:25])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](\\\\[H:29])/[c:11]3[c:7]([c:4]([c:8]([s:21]3)[H:28])[H:24])[H:27])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:26])[H:23]', inchi_key='PPYHSTHBEXLRNW-FMIVXFBMNA-N'), OptimizationResult(type='optimization', record_id=18435853, cmiles='[H:22][c:2]1[c:3]([c:6]([c:10]([c:9]([c:5]1[H:25])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](\\\\[H:29])/[c:11]3[c:7]([c:4]([c:8]([s:21]3)[H:28])[H:24])[H:27])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:26])[H:23]', inchi_key='PPYHSTHBEXLRNW-FMIVXFBMNA-N'), OptimizationResult(type='optimization', record_id=18435854, cmiles='[H:22][c:2]1[c:3]([c:6]([c:10]([c:9]([c:5]1[H:25])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](\\\\[H:29])/[c:11]3[c:7]([c:4]([c:8]([s:21]3)[H:28])[H:24])[H:27])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:26])[H:23]', inchi_key='PPYHSTHBEXLRNW-FMIVXFBMNA-N'), OptimizationResult(type='optimization', record_id=18435869, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:14])[H:18])[Br:15])[H:17]', inchi_key='DOMAWQDRRDVRNF-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435855, cmiles='[H:22][c:2]1[c:3]([c:6]([c:10]([c:9]([c:5]1[H:25])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](\\\\[H:29])/[c:11]3[c:7]([c:4]([c:8]([s:21]3)[H:28])[H:24])[H:27])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:26])[H:23]', inchi_key='PPYHSTHBEXLRNW-FMIVXFBMNA-N'), OptimizationResult(type='optimization', record_id=18435856, cmiles='[H:22][c:2]1[c:3]([c:6]([c:10]([c:9]([c:5]1[H:25])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](\\\\[H:29])/[c:11]3[c:7]([c:4]([c:8]([s:21]3)[H:28])[H:24])[H:27])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:26])[H:23]', inchi_key='PPYHSTHBEXLRNW-FMIVXFBMNA-N'), OptimizationResult(type='optimization', record_id=18435857, cmiles='[H:22][c:2]1[c:3]([c:6]([c:10]([c:9]([c:5]1[H:25])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](\\\\[H:29])/[c:11]3[c:7]([c:4]([c:8]([s:21]3)[H:28])[H:24])[H:27])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:26])[H:23]', inchi_key='PPYHSTHBEXLRNW-FMIVXFBMNA-N'), OptimizationResult(type='optimization', record_id=18435858, cmiles='[H:22][c:2]1[c:3]([c:6]([c:10]([c:9]([c:5]1[H:25])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](\\\\[H:29])/[c:11]3[c:7]([c:4]([c:8]([s:21]3)[H:28])[H:24])[H:27])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:26])[H:23]', inchi_key='PPYHSTHBEXLRNW-FMIVXFBMNA-N'), OptimizationResult(type='optimization', record_id=18435859, cmiles='[H:22][c:2]1[c:3]([c:6]([c:10]([c:9]([c:5]1[H:25])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](\\\\[H:29])/[c:11]3[c:7]([c:4]([c:8]([s:21]3)[H:28])[H:24])[H:27])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:26])[H:23]', inchi_key='PPYHSTHBEXLRNW-FMIVXFBMNA-N'), OptimizationResult(type='optimization', record_id=18435860, cmiles='[H:22][c:2]1[c:3]([c:6]([c:10]([c:9]([c:5]1[H:25])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](\\\\[H:29])/[c:11]3[c:7]([c:4]([c:8]([s:21]3)[H:28])[H:24])[H:27])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:26])[H:23]', inchi_key='PPYHSTHBEXLRNW-FMIVXFBMNA-N'), OptimizationResult(type='optimization', record_id=18435870, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:14])[H:18])[Br:15])[H:17]', inchi_key='DOMAWQDRRDVRNF-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435861, cmiles='[H:22][c:2]1[c:3]([c:6]([c:10]([c:9]([c:5]1[H:25])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](\\\\[H:29])/[c:11]3[c:7]([c:4]([c:8]([s:21]3)[H:28])[H:24])[H:27])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:26])[H:23]', inchi_key='PPYHSTHBEXLRNW-FMIVXFBMNA-N'), OptimizationResult(type='optimization', record_id=18435862, cmiles='[H:22][c:2]1[c:3]([c:6]([c:10]([c:9]([c:5]1[H:25])[c:12]2[n:18][c:13]([o:20][n:19]2)/[C:15](=[C:14](\\\\[H:29])/[c:11]3[c:7]([c:4]([c:8]([s:21]3)[H:28])[H:24])[H:27])/[C:1]#[N:17])[C:16]([H:30])([H:31])[H:32])[H:26])[H:23]', inchi_key='PPYHSTHBEXLRNW-FMIVXFBMNA-N'), OptimizationResult(type='optimization', record_id=18435863, cmiles='[H:17][c:1]1[c:4]([c:2]([c:6]([c:3]2[c:5]1[s:14][c:7]([n:9]2)[S:15][H:19])[Br:16])[H:18])[O:10][C:8]([F:11])([F:12])[F:13]', inchi_key='JQMOBYLYYWNJBN-YAQRNVERNA-N'), OptimizationResult(type='optimization', record_id=18435864, cmiles='[H:17][c:1]1[c:4]([c:2]([c:6]([c:3]2[c:5]1[s:14][c:7]([n:9]2)[S:15][H:19])[Br:16])[H:18])[O:10][C:8]([F:11])([F:12])[F:13]', inchi_key='JQMOBYLYYWNJBN-YAQRNVERNA-N'), OptimizationResult(type='optimization', record_id=18435865, cmiles='[H:17][c:1]1[c:4]([c:2]([c:6]([c:3]2[c:5]1[s:14][c:7]([n:9]2)[S:15][H:19])[Br:16])[H:18])[O:10][C:8]([F:11])([F:12])[F:13]', inchi_key='JQMOBYLYYWNJBN-YAQRNVERNA-N'), OptimizationResult(type='optimization', record_id=18435866, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:14])[H:18])[Br:15])[H:17]', inchi_key='DOMAWQDRRDVRNF-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435867, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:14])[H:18])[Br:15])[H:17]', inchi_key='DOMAWQDRRDVRNF-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435901, cmiles='[H:11][c:1]1[c:2]([s:10][c:4]([c:3]1[C:7]([H:16])([H:17])[H:18])[C@:8]([H:19])([C:6](=[C:5]([H:13])[H:14])[H:15])[N:9]([H:20])[H:21])[H:12]', inchi_key='APNISKPGAIYMOJ-ZETCQYMHNA-N'), OptimizationResult(type='optimization', record_id=18435871, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:14])[H:18])[Br:15])[H:17]', inchi_key='DOMAWQDRRDVRNF-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435872, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:14])[H:18])[Br:15])[H:17]', inchi_key='DOMAWQDRRDVRNF-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435895, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:14])[H:18])[Br:15])[H:17]', inchi_key='DOMAWQDRRDVRNF-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435896, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:14])[H:18])[Br:15])[H:17]', inchi_key='DOMAWQDRRDVRNF-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435897, cmiles='[H:13][C:3]1([C:5]([N:10]([C:6]([C:4]([C:7]1([C:1]#[N:9])[C:2](=[O:11])[O:12][C:8]([H:21])([H:22])[H:23])([H:15])[H:16])([H:19])[H:20])[H:24])([H:17])[H:18])[H:14]', inchi_key='GNKQILAUTUVSDE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435898, cmiles='[H:13][C:3]1([C:5]([N:10]([C:6]([C:4]([C:7]1([C:1]#[N:9])[C:2](=[O:11])[O:12][C:8]([H:21])([H:22])[H:23])([H:15])[H:16])([H:19])[H:20])[H:24])([H:17])[H:18])[H:14]', inchi_key='GNKQILAUTUVSDE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435899, cmiles='[H:13][c:2]1[c:4]([c:3]([n:11][c:5]([n:10]1)[C:8]2([C:6]([C:7]2([H:17])[H:18])([H:15])[H:16])[C:1]#[N:9])[H:14])[Br:12]', inchi_key='UAWOVWVMJPNFRJ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435900, cmiles='[H:11][c:1]1[c:2]([s:10][c:4]([c:3]1[C:7]([H:16])([H:17])[H:18])[C@:8]([H:19])([C:6](=[C:5]([H:13])[H:14])[H:15])[N:9]([H:20])[H:21])[H:12]', inchi_key='APNISKPGAIYMOJ-ZETCQYMHNA-N'), OptimizationResult(type='optimization', record_id=18435905, cmiles='[H:21][c:1]1[c:4]([c:10]([c:12]([c:7]([c:9]1/[N:14]=[N:13]\\\\[c:8]2[c:2]([c:5]([c:11]([c:6]([c:3]2[H:23])[H:26])[S:19](=[O:16])(=[O:17])[N:15]([H:28])[H:29])[H:25])[H:22])[H:27])[Cl:20])[O:18][H:30])[H:24]', inchi_key='CNOMOEITTQLGJX-IBTGMLSBNA-N'), OptimizationResult(type='optimization', record_id=18435906, cmiles='[H:21][c:1]1[c:4]([c:10]([c:12]([c:7]([c:9]1/[N:14]=[N:13]\\\\[c:8]2[c:2]([c:5]([c:11]([c:6]([c:3]2[H:23])[H:26])[S:19](=[O:16])(=[O:17])[N:15]([H:28])[H:29])[H:25])[H:22])[H:27])[Cl:20])[O:18][H:30])[H:24]', inchi_key='CNOMOEITTQLGJX-IBTGMLSBNA-N'), OptimizationResult(type='optimization', record_id=18435907, cmiles='[H:21][c:1]1[c:4]([c:10]([c:12]([c:7]([c:9]1/[N:14]=[N:13]\\\\[c:8]2[c:2]([c:5]([c:11]([c:6]([c:3]2[H:23])[H:26])[S:19](=[O:16])(=[O:17])[N:15]([H:28])[H:29])[H:25])[H:22])[H:27])[Cl:20])[O:18][H:30])[H:24]', inchi_key='CNOMOEITTQLGJX-IBTGMLSBNA-N'), OptimizationResult(type='optimization', record_id=18435908, cmiles='[H:21][c:1]1[c:4]([c:10]([c:12]([c:7]([c:9]1/[N:14]=[N:13]\\\\[c:8]2[c:2]([c:5]([c:11]([c:6]([c:3]2[H:23])[H:26])[S:19](=[O:16])(=[O:17])[N:15]([H:28])[H:29])[H:25])[H:22])[H:27])[Cl:20])[O:18][H:30])[H:24]', inchi_key='CNOMOEITTQLGJX-IBTGMLSBNA-N'), OptimizationResult(type='optimization', record_id=18435909, cmiles='[H:21][c:1]1[c:4]([c:10]([c:12]([c:7]([c:9]1/[N:14]=[N:13]\\\\[c:8]2[c:2]([c:5]([c:11]([c:6]([c:3]2[H:23])[H:26])[S:19](=[O:16])(=[O:17])[N:15]([H:28])[H:29])[H:25])[H:22])[H:27])[Cl:20])[O:18][H:30])[H:24]', inchi_key='CNOMOEITTQLGJX-IBTGMLSBNA-N'), OptimizationResult(type='optimization', record_id=18435910, cmiles='[H:21][c:1]1[c:4]([c:10]([c:12]([c:7]([c:9]1/[N:14]=[N:13]\\\\[c:8]2[c:2]([c:5]([c:11]([c:6]([c:3]2[H:23])[H:26])[S:19](=[O:16])(=[O:17])[N:15]([H:28])[H:29])[H:25])[H:22])[H:27])[Cl:20])[O:18][H:30])[H:24]', inchi_key='CNOMOEITTQLGJX-IBTGMLSBNA-N'), OptimizationResult(type='optimization', record_id=18435924, cmiles='[H:15][c:1]1[c:2]([c:4]([o:14][c:3]1[C@:7]2([C:6]([N:8]([C:5](=[O:12])[N:9]2[H:21])[H:20])([H:17])[H:18])[H:19])[N+:10](=[O:13])[O-:11])[H:16]', inchi_key='MJLBBLMFWOUPNB-QGWOGQPLNA-N'), OptimizationResult(type='optimization', record_id=18435911, cmiles='[H:21][c:1]1[c:4]([c:10]([c:12]([c:7]([c:9]1/[N:14]=[N:13]\\\\[c:8]2[c:2]([c:5]([c:11]([c:6]([c:3]2[H:23])[H:26])[S:19](=[O:16])(=[O:17])[N:15]([H:28])[H:29])[H:25])[H:22])[H:27])[Cl:20])[O:18][H:30])[H:24]', inchi_key='CNOMOEITTQLGJX-IBTGMLSBNA-N'), OptimizationResult(type='optimization', record_id=18435912, cmiles='[H:21][c:1]1[c:4]([c:10]([c:12]([c:7]([c:9]1/[N:14]=[N:13]\\\\[c:8]2[c:2]([c:5]([c:11]([c:6]([c:3]2[H:23])[H:26])[S:19](=[O:16])(=[O:17])[N:15]([H:28])[H:29])[H:25])[H:22])[H:27])[Cl:20])[O:18][H:30])[H:24]', inchi_key='CNOMOEITTQLGJX-IBTGMLSBNA-N'), OptimizationResult(type='optimization', record_id=18435913, cmiles='[H:18][c:1]1[c:4]([n:13]([c:7]2[c:3]([c:6]([c:9]([c:2]([c:5]2[c:8]1=[O:14])[H:19])[O:16][C:11]([H:22])([H:23])[H:24])[C:10](=[O:15])[O:17][C:12]([H:25])([H:26])[H:27])[H:20])[H:28])[H:21]', inchi_key='GUFWOLGMEYBTHR-NDKGDYFDNA-N'), OptimizationResult(type='optimization', record_id=18435914, cmiles='[H:18][c:1]1[c:4]([n:13]([c:7]2[c:3]([c:6]([c:9]([c:2]([c:5]2[c:8]1=[O:14])[H:19])[O:16][C:11]([H:22])([H:23])[H:24])[C:10](=[O:15])[O:17][C:12]([H:25])([H:26])[H:27])[H:20])[H:28])[H:21]', inchi_key='GUFWOLGMEYBTHR-NDKGDYFDNA-N'), OptimizationResult(type='optimization', record_id=18435915, cmiles='[H:20][c:1]1[c:3]([c:6]([c:4]([c:2]([c:5]1[C:13]([H:33])([H:34])[H:35])[H:21])[H:23])[C:15]([H:39])([H:40])[N:17]2[C:7](=[O:19])[N:16]3[C@:12]([C:10]2([H:28])[H:29])([C:11]([N@@:18]([C:9]([C:8]3([H:24])[H:25])([H:26])[H:27])[C:14]([H:36])([H:37])[H:38])([H:30])[H:31])[H:32])[H:22]', inchi_key='NEWBUEPRHACUCF-AWEZNQCLNA-N'), OptimizationResult(type='optimization', record_id=18435916, cmiles='[H:20][c:1]1[c:3]([c:6]([c:4]([c:2]([c:5]1[C:13]([H:33])([H:34])[H:35])[H:21])[H:23])[C:15]([H:39])([H:40])[N:17]2[C:7](=[O:19])[N:16]3[C@:12]([C:10]2([H:28])[H:29])([C:11]([N@@:18]([C:9]([C:8]3([H:24])[H:25])([H:26])[H:27])[C:14]([H:36])([H:37])[H:38])([H:30])[H:31])[H:32])[H:22]', inchi_key='NEWBUEPRHACUCF-AWEZNQCLNA-N'), OptimizationResult(type='optimization', record_id=18436018, cmiles='[H:14][c:1]1[c:2]([c:7]2[c:6]([c:4]([c:9]([c:5]([n:11]2)[H:18])[Br:13])[H:17])[c:8]([c:3]1[H:16])[O:12][C:10]([H:19])([H:20])[H:21])[H:15]', inchi_key='ZWDNTOJIDPGGDV-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435917, cmiles='[H:20][c:1]1[c:3]([c:6]([c:4]([c:2]([c:5]1[C:13]([H:33])([H:34])[H:35])[H:21])[H:23])[C:15]([H:39])([H:40])[N:17]2[C:7](=[O:19])[N:16]3[C@:12]([C:10]2([H:28])[H:29])([C:11]([N@@:18]([C:9]([C:8]3([H:24])[H:25])([H:26])[H:27])[C:14]([H:36])([H:37])[H:38])([H:30])[H:31])[H:32])[H:22]', inchi_key='NEWBUEPRHACUCF-AWEZNQCLNA-N'), OptimizationResult(type='optimization', record_id=18435918, cmiles='[H:23][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[C:14]([F:20])([F:21])[F:22])[H:25])[c:9]2[n:15][c:7]3[c:8]([n:16]2[H:32])[C:11]([C:12]([C:13]([N:17]([C:10]3=[O:18])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[F:19])[H:24]', inchi_key='NWZMRNCXFDIZRU-NPVYFSBINA-N'), OptimizationResult(type='optimization', record_id=18435919, cmiles='[H:23][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[C:14]([F:20])([F:21])[F:22])[H:25])[c:9]2[n:15][c:7]3[c:8]([n:16]2[H:32])[C:11]([C:12]([C:13]([N:17]([C:10]3=[O:18])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[F:19])[H:24]', inchi_key='NWZMRNCXFDIZRU-NPVYFSBINA-N'), OptimizationResult(type='optimization', record_id=18435920, cmiles='[H:23][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[C:14]([F:20])([F:21])[F:22])[H:25])[c:9]2[n:15][c:7]3[c:8]([n:16]2[H:32])[C:11]([C:12]([C:13]([N:17]([C:10]3=[O:18])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[F:19])[H:24]', inchi_key='NWZMRNCXFDIZRU-NPVYFSBINA-N'), OptimizationResult(type='optimization', record_id=18435921, cmiles='[H:23][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[C:14]([F:20])([F:21])[F:22])[H:25])[c:9]2[n:15][c:7]3[c:8]([n:16]2[H:32])[C:11]([C:12]([C:13]([N:17]([C:10]3=[O:18])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[F:19])[H:24]', inchi_key='NWZMRNCXFDIZRU-NPVYFSBINA-N'), OptimizationResult(type='optimization', record_id=18435922, cmiles='[H:15][c:1]1[c:2]([c:4]2[c:6]([c:5]([c:3]1[H:17])[C:8](=[O:12])[O:14][C:10]([H:20])([H:21])[H:22])[O:13][C:9]([C:7]2=[O:11])([H:18])[H:19])[H:16]', inchi_key='ZWLVYTBECJRJBF-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435923, cmiles='[H:15][c:1]1[c:2]([c:4]2[c:6]([c:5]([c:3]1[H:17])[C:8](=[O:12])[O:14][C:10]([H:20])([H:21])[H:22])[O:13][C:9]([C:7]2=[O:11])([H:18])[H:19])[H:16]', inchi_key='ZWLVYTBECJRJBF-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435934, cmiles='[H:15][c:1]1[c:2]([c:4]([o:14][c:3]1[C@:7]2([C:6]([N:8]([C:5](=[O:12])[N:9]2[H:21])[H:20])([H:17])[H:18])[H:19])[N+:10](=[O:13])[O-:11])[H:16]', inchi_key='MJLBBLMFWOUPNB-QGWOGQPLNA-N'), OptimizationResult(type='optimization', record_id=18435935, cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[F:16])[F:14])[H:18]', inchi_key='SPTABTZTXPEFAI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435936, cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[F:16])[F:14])[H:18]', inchi_key='SPTABTZTXPEFAI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435937, cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[F:16])[F:14])[H:18]', inchi_key='SPTABTZTXPEFAI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435938, cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[F:16])[F:14])[H:18]', inchi_key='SPTABTZTXPEFAI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18435988, cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[F:16])[F:14])[H:18]', inchi_key='SPTABTZTXPEFAI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436016, cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[F:16])[F:14])[H:18]', inchi_key='SPTABTZTXPEFAI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436017, cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:15])[F:16])[F:14])[H:18]', inchi_key='SPTABTZTXPEFAI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436019, cmiles='[H:12][c:1]1[c:3]([c:6]([c:4]([c:2]([c:5]1/[N:9]=[C:7](\\\\[H:16])/[O:10][C:8]([H:17])([H:18])[H:19])[H:13])[H:15])[F:11])[H:14]', inchi_key='QBPRSVYEYXRRSH-UXBLZVDNNA-N'), OptimizationResult(type='optimization', record_id=18436020, cmiles='[H:13][c:1]1[c:3]([c:5]([c:4]([c:2]([c:6]1[Br:12])[C:7](=[O:8])[H:14])[F:10])[Cl:11])[F:9]', inchi_key='DRKDSVOIFMRTJR-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436021, cmiles='[H:13][c:1]1[c:3]([s:11][c:5]([n:8]1)[C:7](=[O:10])[c:6]2[n:9][c:2]([c:4]([s:12]2)[H:16])[H:14])[H:15]', inchi_key='JNWGVJCGMNPJHV-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436022, cmiles='[H:13][c:1]1[c:3]([s:11][c:5]([n:8]1)[C:7](=[O:10])[c:6]2[n:9][c:2]([c:4]([s:12]2)[H:16])[H:14])[H:15]', inchi_key='JNWGVJCGMNPJHV-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436033, cmiles='[H:13][c:1]1[c:3]([s:11][c:5]([n:8]1)[C:7](=[O:10])[c:6]2[n:9][c:2]([c:4]([s:12]2)[H:16])[H:14])[H:15]', inchi_key='JNWGVJCGMNPJHV-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436034, cmiles='[H:13][c:1]1[c:3]([s:11][c:5]([n:8]1)[C:7](=[O:10])[c:6]2[n:9][c:2]([c:4]([s:12]2)[H:16])[H:14])[H:15]', inchi_key='JNWGVJCGMNPJHV-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436035, cmiles='[H:21][c:1]1[c:2]([c:6]([c:12]([c:9]([c:3]1[H:23])[c:13]2[n:15][c:14]([o:17][n:16]2)[c:8]3[c:4]([c:5]([c:10]([c:7]([c:11]3[Cl:19])[H:27])[Cl:18])[H:25])[H:24])[Br:20])[H:26])[H:22]', inchi_key='MSJONQGCEQKHBO-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436036, cmiles='[H:21][c:1]1[c:2]([c:6]([c:12]([c:9]([c:3]1[H:23])[c:13]2[n:15][c:14]([o:17][n:16]2)[c:8]3[c:4]([c:5]([c:10]([c:7]([c:11]3[Cl:19])[H:27])[Cl:18])[H:25])[H:24])[Br:20])[H:26])[H:22]', inchi_key='MSJONQGCEQKHBO-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437936, cmiles='[H:14][c:2]1[c:3]([c:7]([c:4]([c:6]([c:5]1[O:11][C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:1]#[N:10])[F:12])[H:16])[Cl:13])[H:15]', inchi_key='YYMSBFOYQOXXRN-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436037, cmiles='[H:21][c:1]1[c:2]([c:6]([c:12]([c:9]([c:3]1[H:23])[c:13]2[n:15][c:14]([o:17][n:16]2)[c:8]3[c:4]([c:5]([c:10]([c:7]([c:11]3[Cl:19])[H:27])[Cl:18])[H:25])[H:24])[Br:20])[H:26])[H:22]', inchi_key='MSJONQGCEQKHBO-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436038, cmiles='[H:21][c:1]1[c:2]([c:6]([c:12]([c:9]([c:3]1[H:23])[c:13]2[n:15][c:14]([o:17][n:16]2)[c:8]3[c:4]([c:5]([c:10]([c:7]([c:11]3[Cl:19])[H:27])[Cl:18])[H:25])[H:24])[Br:20])[H:26])[H:22]', inchi_key='MSJONQGCEQKHBO-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436039, cmiles='[H:21][c:1]1[c:2]([c:6]([c:12]([c:9]([c:3]1[H:23])[c:13]2[n:15][c:14]([o:17][n:16]2)[c:8]3[c:4]([c:5]([c:10]([c:7]([c:11]3[Cl:19])[H:27])[Cl:18])[H:25])[H:24])[Br:20])[H:26])[H:22]', inchi_key='MSJONQGCEQKHBO-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436040, cmiles='[H:21][c:1]1[c:2]([c:6]([c:12]([c:9]([c:3]1[H:23])[c:13]2[n:15][c:14]([o:17][n:16]2)[c:8]3[c:4]([c:5]([c:10]([c:7]([c:11]3[Cl:19])[H:27])[Cl:18])[H:25])[H:24])[Br:20])[H:26])[H:22]', inchi_key='MSJONQGCEQKHBO-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436041, cmiles='[H:21][c:1]1[c:2]([c:6]([c:12]([c:9]([c:3]1[H:23])[c:13]2[n:15][c:14]([o:17][n:16]2)[c:8]3[c:4]([c:5]([c:10]([c:7]([c:11]3[Cl:19])[H:27])[Cl:18])[H:25])[H:24])[Br:20])[H:26])[H:22]', inchi_key='MSJONQGCEQKHBO-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436042, cmiles='[H:21][c:1]1[c:2]([c:6]([c:12]([c:9]([c:3]1[H:23])[c:13]2[n:15][c:14]([o:17][n:16]2)[c:8]3[c:4]([c:5]([c:10]([c:7]([c:11]3[Cl:19])[H:27])[Cl:18])[H:25])[H:24])[Br:20])[H:26])[H:22]', inchi_key='MSJONQGCEQKHBO-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436062, cmiles='[H:21][c:1]1[c:2]([c:6]([c:12]([c:9]([c:3]1[H:23])[c:13]2[n:15][c:14]([o:17][n:16]2)[c:8]3[c:4]([c:5]([c:10]([c:7]([c:11]3[Cl:19])[H:27])[Cl:18])[H:25])[H:24])[Br:20])[H:26])[H:22]', inchi_key='MSJONQGCEQKHBO-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436063, cmiles='[H:21][c:1]1[c:2]([c:6]([c:12]([c:9]([c:3]1[H:23])[c:13]2[n:15][c:14]([o:17][n:16]2)[c:8]3[c:4]([c:5]([c:10]([c:7]([c:11]3[Cl:19])[H:27])[Cl:18])[H:25])[H:24])[Br:20])[H:26])[H:22]', inchi_key='MSJONQGCEQKHBO-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436064, cmiles='[H:21][c:1]1[c:2]([c:6]([c:12]([c:9]([c:3]1[H:23])[c:13]2[n:15][c:14]([o:17][n:16]2)[c:8]3[c:4]([c:5]([c:10]([c:7]([c:11]3[Cl:19])[H:27])[Cl:18])[H:25])[H:24])[Br:20])[H:26])[H:22]', inchi_key='MSJONQGCEQKHBO-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436065, cmiles='[H:21][c:1]1[c:2]([c:6]([c:12]([c:9]([c:3]1[H:23])[c:13]2[n:15][c:14]([o:17][n:16]2)[c:8]3[c:4]([c:5]([c:10]([c:7]([c:11]3[Cl:19])[H:27])[Cl:18])[H:25])[H:24])[Br:20])[H:26])[H:22]', inchi_key='MSJONQGCEQKHBO-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436066, cmiles='[H:13][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[F:11])[H:15])/[C:7](=[N:9]\\\\[O:10][H:19])/[C:8]([H:16])([H:17])[H:18])[F:12])[H:14]', inchi_key='PNDLMUZXCOMQSH-WZUFQYTHNA-N'), OptimizationResult(type='optimization', record_id=18436067, cmiles='[H:13][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[F:11])[H:15])/[C:7](=[N:9]\\\\[O:10][H:19])/[C:8]([H:16])([H:17])[H:18])[F:12])[H:14]', inchi_key='PNDLMUZXCOMQSH-WZUFQYTHNA-N'), OptimizationResult(type='optimization', record_id=18436068, cmiles='[H:22][c:1]1[c:3]([c:12]([c:4]([c:2]([c:9]1/[N:15]=[N:16]\\\\[c:10]2[c:7]([c:5]([c:11]([c:6]([c:8]2[C:14]([H:31])([H:32])[H:33])[H:27])[O:19][H:34])[H:26])[C:13]([H:28])([H:29])[H:30])[H:23])[H:25])[S:21](=[O:17])(=[O:18])[O:20][H:35])[H:24]', inchi_key='GDIOPISJWZEDKM-KNSGQNCFNA-N'), OptimizationResult(type='optimization', record_id=18436069, cmiles='[H:22][c:1]1[c:3]([c:12]([c:4]([c:2]([c:9]1/[N:15]=[N:16]\\\\[c:10]2[c:7]([c:5]([c:11]([c:6]([c:8]2[C:14]([H:31])([H:32])[H:33])[H:27])[O:19][H:34])[H:26])[C:13]([H:28])([H:29])[H:30])[H:23])[H:25])[S:21](=[O:17])(=[O:18])[O:20][H:35])[H:24]', inchi_key='GDIOPISJWZEDKM-KNSGQNCFNA-N'), OptimizationResult(type='optimization', record_id=18436070, cmiles='[H:18][c:1]1[c:2]([c:6]([c:3]([c:7]([c:5]1/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[Cl:17])[H:20])[Cl:16])[H:19]', inchi_key='LWLOXPOJYQNJLG-PVQBXLHCNA-N'), OptimizationResult(type='optimization', record_id=18436071, cmiles='[H:18][c:1]1[c:2]([c:6]([c:3]([c:7]([c:5]1/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[Cl:17])[H:20])[Cl:16])[H:19]', inchi_key='LWLOXPOJYQNJLG-PVQBXLHCNA-N'), OptimizationResult(type='optimization', record_id=18436072, cmiles='[H:18][c:1]1[c:2]([c:6]([c:3]([c:7]([c:5]1/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[Cl:17])[H:20])[Cl:16])[H:19]', inchi_key='LWLOXPOJYQNJLG-PVQBXLHCNA-N'), OptimizationResult(type='optimization', record_id=18436073, cmiles='[H:18][c:1]1[c:2]([c:6]([c:3]([c:7]([c:5]1/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[Cl:17])[H:20])[Cl:16])[H:19]', inchi_key='LWLOXPOJYQNJLG-PVQBXLHCNA-N'), OptimizationResult(type='optimization', record_id=18436074, cmiles='[H:18][c:1]1[c:2]([c:6]([c:3]([c:7]([c:5]1/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[Cl:17])[H:20])[Cl:16])[H:19]', inchi_key='LWLOXPOJYQNJLG-PVQBXLHCNA-N'), OptimizationResult(type='optimization', record_id=18436075, cmiles='[H:18][c:1]1[c:2]([c:6]([c:3]([c:7]([c:5]1/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[Cl:17])[H:20])[Cl:16])[H:19]', inchi_key='LWLOXPOJYQNJLG-PVQBXLHCNA-N'), OptimizationResult(type='optimization', record_id=18436076, cmiles='[H:18][c:1]1[c:2]([c:6]([c:3]([c:7]([c:5]1/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[Cl:17])[H:20])[Cl:16])[H:19]', inchi_key='LWLOXPOJYQNJLG-PVQBXLHCNA-N'), OptimizationResult(type='optimization', record_id=18439906, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18436077, cmiles='[H:18][c:1]1[c:2]([c:6]([c:3]([c:7]([c:5]1/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[Cl:17])[H:20])[Cl:16])[H:19]', inchi_key='LWLOXPOJYQNJLG-PVQBXLHCNA-N'), OptimizationResult(type='optimization', record_id=18436078, cmiles='[H:15][c:1]1[c:2]([c:5]([c:9]2[c:8]([c:4]1[H:18])[c:6]([c:3]([c:7]([c:10]2[C@@:13]3([C:11]([C:12]([N:14]3[H:27])([H:24])[H:25])([H:22])[H:23])[H:26])[H:21])[H:17])[H:20])[H:19])[H:16]', inchi_key='QLVAWUHXMSCFOX-ZDUSSCGKNA-N'), OptimizationResult(type='optimization', record_id=18436079, cmiles='[H:17][c:1]1[c:5]([c:7]([c:2]([c:8]([c:6]1[F:13])[F:15])[H:18])[F:14])[C:10](=[O:12])[c:9]2[n:11][c:3]([c:4]([s:16]2)[H:20])[H:19]', inchi_key='XQCMHSHMHAFLLO-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436080, cmiles='[H:17][c:1]1[c:5]([c:7]([c:2]([c:8]([c:6]1[F:13])[F:15])[H:18])[F:14])[C:10](=[O:12])[c:9]2[n:11][c:3]([c:4]([s:16]2)[H:20])[H:19]', inchi_key='XQCMHSHMHAFLLO-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436081, cmiles='[H:17][c:1]1[c:5]([c:7]([c:2]([c:8]([c:6]1[F:13])[F:15])[H:18])[F:14])[C:10](=[O:12])[c:9]2[n:11][c:3]([c:4]([s:16]2)[H:20])[H:19]', inchi_key='XQCMHSHMHAFLLO-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436082, cmiles='[H:17][c:1]1[c:5]([c:7]([c:2]([c:8]([c:6]1[F:13])[F:15])[H:18])[F:14])[C:10](=[O:12])[c:9]2[n:11][c:3]([c:4]([s:16]2)[H:20])[H:19]', inchi_key='XQCMHSHMHAFLLO-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436083, cmiles='[H:17][c:1]1[c:5]([c:7]([c:2]([c:8]([c:6]1[F:13])[F:15])[H:18])[F:14])[C:10](=[O:12])[c:9]2[n:11][c:3]([c:4]([s:16]2)[H:20])[H:19]', inchi_key='XQCMHSHMHAFLLO-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436084, cmiles='[H:17][c:1]1[c:5]([c:7]([c:2]([c:8]([c:6]1[F:13])[F:15])[H:18])[F:14])[C:10](=[O:12])[c:9]2[n:11][c:3]([c:4]([s:16]2)[H:20])[H:19]', inchi_key='XQCMHSHMHAFLLO-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436085, cmiles='[H:17][c:1]1[c:5]([c:7]([c:2]([c:8]([c:6]1[F:13])[F:15])[H:18])[F:14])[C:10](=[O:12])[c:9]2[n:11][c:3]([c:4]([s:16]2)[H:20])[H:19]', inchi_key='XQCMHSHMHAFLLO-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436086, cmiles='[H:24][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:26])[C:19]([H:48])([H:49])[N@@:22]2[C:12]([C@:13]([C@@:14]([C:10]([C:11]2([H:31])[H:32])([H:29])[H:30])([C:18]([H:45])([H:46])[H:47])[O:23][H:50])([H:35])[C:17]([H:42])([H:43])[H:44])([H:33])[H:34])[n:21]3[c:9]([c:5]([c:8]([n:20]3)[C:15]([H:36])([H:37])[H:38])[H:28])[C:16]([H:39])([H:40])[H:41])[H:27])[H:25]', inchi_key='SGNRMQUCPLMUAZ-LIRRHRJNNA-N'), OptimizationResult(type='optimization', record_id=18436087, cmiles='[H:24][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:26])[C:19]([H:48])([H:49])[N@@:22]2[C:12]([C@:13]([C@@:14]([C:10]([C:11]2([H:31])[H:32])([H:29])[H:30])([C:18]([H:45])([H:46])[H:47])[O:23][H:50])([H:35])[C:17]([H:42])([H:43])[H:44])([H:33])[H:34])[n:21]3[c:9]([c:5]([c:8]([n:20]3)[C:15]([H:36])([H:37])[H:38])[H:28])[C:16]([H:39])([H:40])[H:41])[H:27])[H:25]', inchi_key='SGNRMQUCPLMUAZ-LIRRHRJNNA-N'), OptimizationResult(type='optimization', record_id=18436088, cmiles='[H:24][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:26])[C:19]([H:48])([H:49])[N@@:22]2[C:12]([C@:13]([C@@:14]([C:10]([C:11]2([H:31])[H:32])([H:29])[H:30])([C:18]([H:45])([H:46])[H:47])[O:23][H:50])([H:35])[C:17]([H:42])([H:43])[H:44])([H:33])[H:34])[n:21]3[c:9]([c:5]([c:8]([n:20]3)[C:15]([H:36])([H:37])[H:38])[H:28])[C:16]([H:39])([H:40])[H:41])[H:27])[H:25]', inchi_key='SGNRMQUCPLMUAZ-LIRRHRJNNA-N'), OptimizationResult(type='optimization', record_id=18436089, cmiles='[H:24][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:26])[C:19]([H:48])([H:49])[N@@:22]2[C:12]([C@:13]([C@@:14]([C:10]([C:11]2([H:31])[H:32])([H:29])[H:30])([C:18]([H:45])([H:46])[H:47])[O:23][H:50])([H:35])[C:17]([H:42])([H:43])[H:44])([H:33])[H:34])[n:21]3[c:9]([c:5]([c:8]([n:20]3)[C:15]([H:36])([H:37])[H:38])[H:28])[C:16]([H:39])([H:40])[H:41])[H:27])[H:25]', inchi_key='SGNRMQUCPLMUAZ-LIRRHRJNNA-N'), OptimizationResult(type='optimization', record_id=18436102, cmiles='[H:15][c:1]1[c:3]([c:7]([c:4]([c:2]([c:6]1[F:12])[H:16])[H:18])[S:14][c:9]2[n:11][c:8]([c:5]([s:13]2)[H:19])[C:10]([H:20])([H:21])[H:22])[H:17]', inchi_key='OQHANCHMZXHEGG-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436090, cmiles='[H:24][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:26])[C:19]([H:48])([H:49])[N@@:22]2[C:12]([C@:13]([C@@:14]([C:10]([C:11]2([H:31])[H:32])([H:29])[H:30])([C:18]([H:45])([H:46])[H:47])[O:23][H:50])([H:35])[C:17]([H:42])([H:43])[H:44])([H:33])[H:34])[n:21]3[c:9]([c:5]([c:8]([n:20]3)[C:15]([H:36])([H:37])[H:38])[H:28])[C:16]([H:39])([H:40])[H:41])[H:27])[H:25]', inchi_key='SGNRMQUCPLMUAZ-LIRRHRJNNA-N'), OptimizationResult(type='optimization', record_id=18436091, cmiles='[H:24][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:26])[C:19]([H:48])([H:49])[N@@:22]2[C:12]([C@:13]([C@@:14]([C:10]([C:11]2([H:31])[H:32])([H:29])[H:30])([C:18]([H:45])([H:46])[H:47])[O:23][H:50])([H:35])[C:17]([H:42])([H:43])[H:44])([H:33])[H:34])[n:21]3[c:9]([c:5]([c:8]([n:20]3)[C:15]([H:36])([H:37])[H:38])[H:28])[C:16]([H:39])([H:40])[H:41])[H:27])[H:25]', inchi_key='SGNRMQUCPLMUAZ-LIRRHRJNNA-N'), OptimizationResult(type='optimization', record_id=18436092, cmiles='[H:24][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:26])[C:19]([H:48])([H:49])[N@@:22]2[C:12]([C@:13]([C@@:14]([C:10]([C:11]2([H:31])[H:32])([H:29])[H:30])([C:18]([H:45])([H:46])[H:47])[O:23][H:50])([H:35])[C:17]([H:42])([H:43])[H:44])([H:33])[H:34])[n:21]3[c:9]([c:5]([c:8]([n:20]3)[C:15]([H:36])([H:37])[H:38])[H:28])[C:16]([H:39])([H:40])[H:41])[H:27])[H:25]', inchi_key='SGNRMQUCPLMUAZ-LIRRHRJNNA-N'), OptimizationResult(type='optimization', record_id=18436093, cmiles='[H:24][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:26])[C:19]([H:48])([H:49])[N@@:22]2[C:12]([C@:13]([C@@:14]([C:10]([C:11]2([H:31])[H:32])([H:29])[H:30])([C:18]([H:45])([H:46])[H:47])[O:23][H:50])([H:35])[C:17]([H:42])([H:43])[H:44])([H:33])[H:34])[n:21]3[c:9]([c:5]([c:8]([n:20]3)[C:15]([H:36])([H:37])[H:38])[H:28])[C:16]([H:39])([H:40])[H:41])[H:27])[H:25]', inchi_key='SGNRMQUCPLMUAZ-LIRRHRJNNA-N'), OptimizationResult(type='optimization', record_id=18436094, cmiles='[H:24][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:26])[C:19]([H:48])([H:49])[N@@:22]2[C:12]([C@:13]([C@@:14]([C:10]([C:11]2([H:31])[H:32])([H:29])[H:30])([C:18]([H:45])([H:46])[H:47])[O:23][H:50])([H:35])[C:17]([H:42])([H:43])[H:44])([H:33])[H:34])[n:21]3[c:9]([c:5]([c:8]([n:20]3)[C:15]([H:36])([H:37])[H:38])[H:28])[C:16]([H:39])([H:40])[H:41])[H:27])[H:25]', inchi_key='SGNRMQUCPLMUAZ-LIRRHRJNNA-N'), OptimizationResult(type='optimization', record_id=18436095, cmiles='[H:24][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:26])[C:19]([H:48])([H:49])[N@@:22]2[C:12]([C@:13]([C@@:14]([C:10]([C:11]2([H:31])[H:32])([H:29])[H:30])([C:18]([H:45])([H:46])[H:47])[O:23][H:50])([H:35])[C:17]([H:42])([H:43])[H:44])([H:33])[H:34])[n:21]3[c:9]([c:5]([c:8]([n:20]3)[C:15]([H:36])([H:37])[H:38])[H:28])[C:16]([H:39])([H:40])[H:41])[H:27])[H:25]', inchi_key='SGNRMQUCPLMUAZ-LIRRHRJNNA-N'), OptimizationResult(type='optimization', record_id=18436096, cmiles='[H:24][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:26])[C:19]([H:48])([H:49])[N@@:22]2[C:12]([C@:13]([C@@:14]([C:10]([C:11]2([H:31])[H:32])([H:29])[H:30])([C:18]([H:45])([H:46])[H:47])[O:23][H:50])([H:35])[C:17]([H:42])([H:43])[H:44])([H:33])[H:34])[n:21]3[c:9]([c:5]([c:8]([n:20]3)[C:15]([H:36])([H:37])[H:38])[H:28])[C:16]([H:39])([H:40])[H:41])[H:27])[H:25]', inchi_key='SGNRMQUCPLMUAZ-LIRRHRJNNA-N'), OptimizationResult(type='optimization', record_id=18436097, cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1/[C:7](=[N:10]/[O:12][H:26])/[N:11]([H:24])[H:25])[O:14][C:9]([H:21])([H:22])[H:23])[H:17])[O:13][C:8]([H:18])([H:19])[H:20])[H:16]', inchi_key='HYELDGUNYOPEMH-BDPZTVERNA-N'), OptimizationResult(type='optimization', record_id=18436098, cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1/[C:7](=[N:10]/[O:12][H:26])/[N:11]([H:24])[H:25])[O:14][C:9]([H:21])([H:22])[H:23])[H:17])[O:13][C:8]([H:18])([H:19])[H:20])[H:16]', inchi_key='HYELDGUNYOPEMH-BDPZTVERNA-N'), OptimizationResult(type='optimization', record_id=18436099, cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1/[C:7](=[N:10]/[O:12][H:26])/[N:11]([H:24])[H:25])[O:14][C:9]([H:21])([H:22])[H:23])[H:17])[O:13][C:8]([H:18])([H:19])[H:20])[H:16]', inchi_key='HYELDGUNYOPEMH-BDPZTVERNA-N'), OptimizationResult(type='optimization', record_id=18436100, cmiles='[H:15][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1/[C:7](=[N:10]/[O:12][H:26])/[N:11]([H:24])[H:25])[O:14][C:9]([H:21])([H:22])[H:23])[H:17])[O:13][C:8]([H:18])([H:19])[H:20])[H:16]', inchi_key='HYELDGUNYOPEMH-BDPZTVERNA-N'), OptimizationResult(type='optimization', record_id=18436101, cmiles='[H:15][c:1]1[c:3]([c:7]([c:4]([c:2]([c:6]1[F:12])[H:16])[H:18])[S:14][c:9]2[n:11][c:8]([c:5]([s:13]2)[H:19])[C:10]([H:20])([H:21])[H:22])[H:17]', inchi_key='OQHANCHMZXHEGG-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436103, cmiles='[H:15][c:1]1[c:3]([c:7]([c:4]([c:2]([c:6]1[F:12])[H:16])[H:18])[S:14][c:9]2[n:11][c:8]([c:5]([s:13]2)[H:19])[C:10]([H:20])([H:21])[H:22])[H:17]', inchi_key='OQHANCHMZXHEGG-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436104, cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[C@:9]2([C:8]([O:15][C:7](=[O:13])[N:10]2[H:23])([H:20])[H:21])[H:22])[N+:11](=[O:14])[O-:12])[H:19])[H:17]', inchi_key='OHHBKJIHNBPDKV-WHOHDODWNA-N'), OptimizationResult(type='optimization', record_id=18436105, cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[C@:9]2([C:8]([O:15][C:7](=[O:13])[N:10]2[H:23])([H:20])[H:21])[H:22])[N+:11](=[O:14])[O-:12])[H:19])[H:17]', inchi_key='OHHBKJIHNBPDKV-WHOHDODWNA-N'), OptimizationResult(type='optimization', record_id=18436106, cmiles='[H:12][c:1]1[c:3]([n:10][c:5]([c:2]([c:4]1[Cl:11])[H:13])[C:8]2([C:6]([C:7]2([H:17])[H:18])([H:15])[H:16])[C:9]([H:19])([H:20])[H:21])[H:14]', inchi_key='CIITYIVRPZZWNF-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436107, cmiles='[H:12][c:1]1[c:3]([n:10][c:5]([c:2]([c:4]1[Cl:11])[H:13])[C:8]2([C:6]([C:7]2([H:17])[H:18])([H:15])[H:16])[C:9]([H:19])([H:20])[H:21])[H:14]', inchi_key='CIITYIVRPZZWNF-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436108, cmiles='[H:11][c:2]1[c:3]([c:6]([c:5]([c:7]([c:4]1[H:13])[F:10])[H:14])[N:8]=[C:1]=[O:9])[H:12]', inchi_key='RIKWVZGZRYDACA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436109, cmiles='[H:10][c:1]1[c:2]([n:7][c:4]([c:3]([n:6]1)[C:5](=[O:8])[H:12])[Br:9])[H:11]', inchi_key='YEUFXMPHEYKKGP-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436110, cmiles='[H:16][c:1]1[c:2]([c:5]([c:6]([c:4]([c:3]1[O:13][C:10]([H:22])([H:23])[H:24])[O:12][H:26])[Br:15])[Br:14])[C@@:9]2([C:7]([C:8]([N:11]2[H:25])([H:19])[H:20])([H:17])[H:18])[H:21]', inchi_key='DDAXVRSQTZHKOA-LURJTMIENA-N'), OptimizationResult(type='optimization', record_id=18436111, cmiles='[H:16][c:1]1[c:2]([c:5]([c:6]([c:4]([c:3]1[O:13][C:10]([H:22])([H:23])[H:24])[O:12][H:26])[Br:15])[Br:14])[C@@:9]2([C:7]([C:8]([N:11]2[H:25])([H:19])[H:20])([H:17])[H:18])[H:21]', inchi_key='DDAXVRSQTZHKOA-LURJTMIENA-N'), OptimizationResult(type='optimization', record_id=18436112, cmiles='[H:22][c:1]1[c:3]([n:14][c:4]([c:2]([c:5]1/[C:12](=[N:15]/[N:16]([H:29])[c:6]2[c:7]([c:9]([c:11]([c:10]([c:8]2[F:18])[F:20])[Br:21])[F:19])[F:17])/[C:13]([H:26])([H:27])[H:28])[H:23])[H:25])[H:24]', inchi_key='XFLWODKPIYJCHF-CGOBSMCZNA-N'), OptimizationResult(type='optimization', record_id=18436113, cmiles='[H:22][c:1]1[c:3]([n:14][c:4]([c:2]([c:5]1/[C:12](=[N:15]/[N:16]([H:29])[c:6]2[c:7]([c:9]([c:11]([c:10]([c:8]2[F:18])[F:20])[Br:21])[F:19])[F:17])/[C:13]([H:26])([H:27])[H:28])[H:23])[H:25])[H:24]', inchi_key='XFLWODKPIYJCHF-CGOBSMCZNA-N'), OptimizationResult(type='optimization', record_id=18436114, cmiles='[H:22][c:1]1[c:3]([n:14][c:4]([c:2]([c:5]1/[C:12](=[N:15]/[N:16]([H:29])[c:6]2[c:7]([c:9]([c:11]([c:10]([c:8]2[F:18])[F:20])[Br:21])[F:19])[F:17])/[C:13]([H:26])([H:27])[H:28])[H:23])[H:25])[H:24]', inchi_key='XFLWODKPIYJCHF-CGOBSMCZNA-N'), OptimizationResult(type='optimization', record_id=18436115, cmiles='[H:22][c:1]1[c:3]([n:14][c:4]([c:2]([c:5]1/[C:12](=[N:15]/[N:16]([H:29])[c:6]2[c:7]([c:9]([c:11]([c:10]([c:8]2[F:18])[F:20])[Br:21])[F:19])[F:17])/[C:13]([H:26])([H:27])[H:28])[H:23])[H:25])[H:24]', inchi_key='XFLWODKPIYJCHF-CGOBSMCZNA-N'), OptimizationResult(type='optimization', record_id=18436116, cmiles='[H:13][c:2]1[c:4]([n:10][c:3]([c:5]([n:11]1)[Br:12])[H:14])[C:8]2([C:6]([C:7]2([H:17])[H:18])([H:15])[H:16])[C:1]#[N:9]', inchi_key='QXESNBZJAZVLGG-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436117, cmiles='[H:13][c:2]1[c:4]([n:10][c:3]([c:5]([n:11]1)[Br:12])[H:14])[C:8]2([C:6]([C:7]2([H:17])[H:18])([H:15])[H:16])[C:1]#[N:9]', inchi_key='QXESNBZJAZVLGG-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436171, cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[Br:12])[H:16])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[H:14]', inchi_key='XCQACIIZCQFPRV-CBJBALNANA-N'), OptimizationResult(type='optimization', record_id=18436172, cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[Br:12])[H:16])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[H:14]', inchi_key='XCQACIIZCQFPRV-CBJBALNANA-N'), OptimizationResult(type='optimization', record_id=18436173, cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[Br:12])[H:16])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[H:14]', inchi_key='XCQACIIZCQFPRV-CBJBALNANA-N'), OptimizationResult(type='optimization', record_id=18436174, cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[Br:12])[H:16])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[H:14]', inchi_key='XCQACIIZCQFPRV-CBJBALNANA-N'), OptimizationResult(type='optimization', record_id=18436175, cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[Br:12])[H:16])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[H:14]', inchi_key='XCQACIIZCQFPRV-CBJBALNANA-N'), OptimizationResult(type='optimization', record_id=18436176, cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[Br:12])[H:16])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[H:14]', inchi_key='XCQACIIZCQFPRV-CBJBALNANA-N'), OptimizationResult(type='optimization', record_id=18436177, cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[Br:12])[H:16])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[H:14]', inchi_key='XCQACIIZCQFPRV-CBJBALNANA-N'), OptimizationResult(type='optimization', record_id=18436178, cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[Br:12])[H:16])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[H:14]', inchi_key='XCQACIIZCQFPRV-CBJBALNANA-N'), OptimizationResult(type='optimization', record_id=18436179, cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[Br:12])[H:16])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[H:14]', inchi_key='XCQACIIZCQFPRV-CBJBALNANA-N'), OptimizationResult(type='optimization', record_id=18436180, cmiles='[H:12][c:1]1[c:2]([c:4]([s:10][c:3]1[C:7]([H:19])([H:20])[N:9]([H:23])[C:8]([H:21])([H:22])[C:6]([H:16])([H:17])[H:18])[C:5]([H:13])([H:14])[H:15])[Br:11]', inchi_key='JNLXJQWHQPUNIV-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436181, cmiles='[H:12][c:1]1[c:2]([c:4]([s:10][c:3]1[C:7]([H:19])([H:20])[N:9]([H:23])[C:8]([H:21])([H:22])[C:6]([H:16])([H:17])[H:18])[C:5]([H:13])([H:14])[H:15])[Br:11]', inchi_key='JNLXJQWHQPUNIV-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436182, cmiles='[H:12][c:1]1[c:2]([c:4]([s:10][c:3]1[C:7]([H:19])([H:20])[N:9]([H:23])[C:8]([H:21])([H:22])[C:6]([H:16])([H:17])[H:18])[C:5]([H:13])([H:14])[H:15])[Br:11]', inchi_key='JNLXJQWHQPUNIV-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436183, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[F:14])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[H:18])[Br:15])[H:17]', inchi_key='DIFRVPYRUGWIHY-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436184, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[F:14])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[H:18])[Br:15])[H:17]', inchi_key='DIFRVPYRUGWIHY-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436185, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[F:14])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[H:18])[Br:15])[H:17]', inchi_key='DIFRVPYRUGWIHY-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436186, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[F:14])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[H:18])[Br:15])[H:17]', inchi_key='DIFRVPYRUGWIHY-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436187, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[F:14])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[H:18])[Br:15])[H:17]', inchi_key='DIFRVPYRUGWIHY-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436188, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[F:14])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[H:18])[Br:15])[H:17]', inchi_key='DIFRVPYRUGWIHY-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436189, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[F:14])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[H:18])[Br:15])[H:17]', inchi_key='DIFRVPYRUGWIHY-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436190, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[F:14])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[H:18])[Br:15])[H:17]', inchi_key='DIFRVPYRUGWIHY-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436191, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[F:14])[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[H:18])[Br:15])[H:17]', inchi_key='DIFRVPYRUGWIHY-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436192, cmiles='[H:12][C:4]([H:13])([H:14])[n:8]1[n:6][c:1]([c:2]([n:7]1)[Br:11])[C:3](=[O:9])[O:10][C:5]([H:15])([H:16])[H:17]', inchi_key='BSHWJBSHZPLXDB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436193, cmiles='[H:12][C:4]([H:13])([H:14])[n:8]1[n:6][c:1]([c:2]([n:7]1)[Br:11])[C:3](=[O:9])[O:10][C:5]([H:15])([H:16])[H:17]', inchi_key='BSHWJBSHZPLXDB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436194, cmiles='[H:15][c:1]1[c:2]([c:8]([c:3]([c:5]2[c:7]1[n:12]([c:4]([c:6]2[C@@:11]3([C:9]([C:10]([N:13]3[H:25])([H:21])[H:22])([H:19])[H:20])[H:23])[H:18])[H:24])[H:17])[Br:14])[H:16]', inchi_key='ZODLFYXQNIKEFB-NSHDSACANA-N'), OptimizationResult(type='optimization', record_id=18436195, cmiles='[H:15][c:1]1[c:2]([c:8]([c:3]([c:5]2[c:7]1[n:12]([c:4]([c:6]2[C@@:11]3([C:9]([C:10]([N:13]3[H:25])([H:21])[H:22])([H:19])[H:20])[H:23])[H:18])[H:24])[H:17])[Br:14])[H:16]', inchi_key='ZODLFYXQNIKEFB-NSHDSACANA-N'), OptimizationResult(type='optimization', record_id=18436196, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18436197, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18436198, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18436199, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18437039, cmiles='[H:13][c:1]1[c:2]([c:5]([c:6]([c:3]([c:4]1/[C:7](=[N:9]\\\\[O:10][H:19])/[C:8]([H:16])([H:17])[H:18])[H:15])[Cl:12])[Cl:11])[H:14]', inchi_key='LMETXBMWXOYVAN-WZUFQYTHNA-N'), OptimizationResult(type='optimization', record_id=18436200, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18436201, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18436202, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18436203, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18436204, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18436205, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18436206, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18436207, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18436208, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18436209, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18436210, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18436211, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18436212, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18436221, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18436231, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18436232, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18436233, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18436234, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18436235, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18436236, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18436237, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18436268, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18436275, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18436276, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18436277, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18436278, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18436279, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18436280, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18436281, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18436282, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18436283, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18436284, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18436285, cmiles='[H:25][c:2]1[c:3]([c:5]([c:9]([c:8]([c:4]1[H:27])[C:1]#[N:21])[c:10]2[c:6]([c:7]([c:11]([o:24]2)[C:20]([H:46])([H:47])[N@:23]3[C@@:18]4([C:13]([C:12]([C@:17]([C:15]3([H:37])[H:38])([C:14]([N@@:22]([C:16]4([H:39])[H:40])[C:19]([H:43])([H:44])[H:45])([H:35])[H:36])[H:41])([H:31])[H:32])([H:33])[H:34])[H:42])[H:30])[H:29])[H:28])[H:26]', inchi_key='YQUXYBCBFFXNMK-DOTOQJQBNA-N'), OptimizationResult(type='optimization', record_id=18436286, cmiles='[H:17][c:1]1[c:4]([c:2]([c:6]([c:3]([c:5]1[O:9][C:8]([Cl:14])([Cl:15])[Cl:16])[H:19])[F:10])[H:18])[C:7]([F:11])([F:12])[F:13]', inchi_key='YTXJJJNOCXPAHL-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436287, cmiles='[H:17][c:1]1[c:4]([c:2]([c:6]([c:3]([c:5]1[O:9][C:8]([Cl:14])([Cl:15])[Cl:16])[H:19])[F:10])[H:18])[C:7]([F:11])([F:12])[F:13]', inchi_key='YTXJJJNOCXPAHL-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436288, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436289, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436290, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436291, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436292, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436293, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436294, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436295, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436357, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436358, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436359, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436360, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436361, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436362, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436363, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436364, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436365, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436366, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436367, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436368, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436369, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436370, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436371, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436372, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436373, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436374, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436375, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436376, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436377, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436378, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436379, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436380, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436381, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436382, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436383, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436384, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[C:11](=[O:19])[N:18]([S:23]2(=[O:21])=[O:22])[C:16]([H:38])([H:39])[C:12](=[O:20])[c:7]3[c:5]([c:9]([n:17]([c:10]3[C:14]([H:32])([H:33])[H:34])[C:15]([H:35])([H:36])[H:37])[C:13]([H:29])([H:30])[H:31])[H:28])[H:27])[H:25]', inchi_key='HXNJSRPYHHDJGX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436385, cmiles='[H:13][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:15])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[Cl:12])[H:16])[H:14]', inchi_key='OEHLAWFHUYIZSH-CBJBALNANA-N'), OptimizationResult(type='optimization', record_id=18436386, cmiles='[H:13][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:15])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[Cl:12])[H:16])[H:14]', inchi_key='OEHLAWFHUYIZSH-CBJBALNANA-N'), OptimizationResult(type='optimization', record_id=18436387, cmiles='[H:13][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:15])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[Cl:12])[H:16])[H:14]', inchi_key='OEHLAWFHUYIZSH-CBJBALNANA-N'), OptimizationResult(type='optimization', record_id=18436388, cmiles='[H:13][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:15])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[Cl:12])[H:16])[H:14]', inchi_key='OEHLAWFHUYIZSH-CBJBALNANA-N'), OptimizationResult(type='optimization', record_id=18436389, cmiles='[H:13][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:15])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[Cl:12])[H:16])[H:14]', inchi_key='OEHLAWFHUYIZSH-CBJBALNANA-N'), OptimizationResult(type='optimization', record_id=18436390, cmiles='[H:13][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:15])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[Cl:12])[H:16])[H:14]', inchi_key='OEHLAWFHUYIZSH-CBJBALNANA-N'), OptimizationResult(type='optimization', record_id=18436400, cmiles='[H:13][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:15])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[Cl:12])[H:16])[H:14]', inchi_key='OEHLAWFHUYIZSH-CBJBALNANA-N'), OptimizationResult(type='optimization', record_id=18436401, cmiles='[H:21][c:1]1[c:2]([c:7]([c:6]2[c:4]([c:5]([n:17]([c:8]2[c:3]1[H:23])[H:32])[H:25])[H:24])[c:11]3[n:16][c:9]4[c:10]([n:18]3[H:33])[C:13]([C:14]([C:15]([N:19]([C:12]4=[O:20])[H:34])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[H:22]', inchi_key='IKSAUIFVBLFUGT-JLGFQASFNA-N'), OptimizationResult(type='optimization', record_id=18436402, cmiles='[H:21][c:1]1[c:2]([c:7]([c:6]2[c:4]([c:5]([n:17]([c:8]2[c:3]1[H:23])[H:32])[H:25])[H:24])[c:11]3[n:16][c:9]4[c:10]([n:18]3[H:33])[C:13]([C:14]([C:15]([N:19]([C:12]4=[O:20])[H:34])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[H:22]', inchi_key='IKSAUIFVBLFUGT-JLGFQASFNA-N'), OptimizationResult(type='optimization', record_id=18436403, cmiles='[H:21][c:1]1[c:2]([c:7]([c:6]2[c:4]([c:5]([n:17]([c:8]2[c:3]1[H:23])[H:32])[H:25])[H:24])[c:11]3[n:16][c:9]4[c:10]([n:18]3[H:33])[C:13]([C:14]([C:15]([N:19]([C:12]4=[O:20])[H:34])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[H:22]', inchi_key='IKSAUIFVBLFUGT-JLGFQASFNA-N'), OptimizationResult(type='optimization', record_id=18436404, cmiles='[H:21][c:1]1[c:2]([c:7]([c:6]2[c:4]([c:5]([n:17]([c:8]2[c:3]1[H:23])[H:32])[H:25])[H:24])[c:11]3[n:16][c:9]4[c:10]([n:18]3[H:33])[C:13]([C:14]([C:15]([N:19]([C:12]4=[O:20])[H:34])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[H:22]', inchi_key='IKSAUIFVBLFUGT-JLGFQASFNA-N'), OptimizationResult(type='optimization', record_id=18436405, cmiles='[H:10][c:1]1[c:2]([s:9][c:4]([c:3]1[C:5]([H:12])([H:13])[H:14])[C@:7]([H:18])([C:6]([H:15])([H:16])[H:17])[N:8]([H:19])[H:20])[H:11]', inchi_key='VYGBXFLXFUAKPN-LURJTMIENA-N'), OptimizationResult(type='optimization', record_id=18436406, cmiles='[H:10][c:1]1[c:2]([s:9][c:4]([c:3]1[C:5]([H:12])([H:13])[H:14])[C@:7]([H:18])([C:6]([H:15])([H:16])[H:17])[N:8]([H:19])[H:20])[H:11]', inchi_key='VYGBXFLXFUAKPN-LURJTMIENA-N'), OptimizationResult(type='optimization', record_id=18436407, cmiles='[H:18][c:1]1[c:2]([c:5]([c:11]([c:6]([c:3]1[H:20])[H:23])[N:15]([H:29])[C:13](=[O:16])[c:9]2[c:4]([c:7]([c:12]([c:10]([c:8]2[H:25])[C:14]([H:26])([H:27])[H:28])[Br:17])[H:24])[H:21])[H:22])[H:19]', inchi_key='DITUUIPFJXYABP-WYUMXYHSNA-N'), OptimizationResult(type='optimization', record_id=18436408, cmiles='[H:18][c:1]1[c:2]([c:5]([c:11]([c:6]([c:3]1[H:20])[H:23])[N:15]([H:29])[C:13](=[O:16])[c:9]2[c:4]([c:7]([c:12]([c:10]([c:8]2[H:25])[C:14]([H:26])([H:27])[H:28])[Br:17])[H:24])[H:21])[H:22])[H:19]', inchi_key='DITUUIPFJXYABP-WYUMXYHSNA-N'), OptimizationResult(type='optimization', record_id=18436409, cmiles='[H:25][c:3]1[c:4]([c:10]([c:14]([c:12]([c:7]1[H:29])[c:15]2[n:22][c:16]([o:24][n:23]2)/[C:18](=[C:17](\\\\[H:33])/[c:13]3[c:8]([c:5]([c:11]([c:6]([c:9]3[H:31])[H:28])[C:1]#[N:20])[H:27])[H:30])/[C:2]#[N:21])[C:19]([H:34])([H:35])[H:36])[H:32])[H:26]', inchi_key='GRIOEFJNPLMEJI-MHWRWJLKNA-N'), OptimizationResult(type='optimization', record_id=18436410, cmiles='[H:25][c:3]1[c:4]([c:10]([c:14]([c:12]([c:7]1[H:29])[c:15]2[n:22][c:16]([o:24][n:23]2)/[C:18](=[C:17](\\\\[H:33])/[c:13]3[c:8]([c:5]([c:11]([c:6]([c:9]3[H:31])[H:28])[C:1]#[N:20])[H:27])[H:30])/[C:2]#[N:21])[C:19]([H:34])([H:35])[H:36])[H:32])[H:26]', inchi_key='GRIOEFJNPLMEJI-MHWRWJLKNA-N'), OptimizationResult(type='optimization', record_id=18436411, cmiles='[H:25][c:3]1[c:4]([c:10]([c:14]([c:12]([c:7]1[H:29])[c:15]2[n:22][c:16]([o:24][n:23]2)/[C:18](=[C:17](\\\\[H:33])/[c:13]3[c:8]([c:5]([c:11]([c:6]([c:9]3[H:31])[H:28])[C:1]#[N:20])[H:27])[H:30])/[C:2]#[N:21])[C:19]([H:34])([H:35])[H:36])[H:32])[H:26]', inchi_key='GRIOEFJNPLMEJI-MHWRWJLKNA-N'), OptimizationResult(type='optimization', record_id=18436412, cmiles='[H:25][c:3]1[c:4]([c:10]([c:14]([c:12]([c:7]1[H:29])[c:15]2[n:22][c:16]([o:24][n:23]2)/[C:18](=[C:17](\\\\[H:33])/[c:13]3[c:8]([c:5]([c:11]([c:6]([c:9]3[H:31])[H:28])[C:1]#[N:20])[H:27])[H:30])/[C:2]#[N:21])[C:19]([H:34])([H:35])[H:36])[H:32])[H:26]', inchi_key='GRIOEFJNPLMEJI-MHWRWJLKNA-N'), OptimizationResult(type='optimization', record_id=18436444, cmiles='[H:25][c:3]1[c:4]([c:10]([c:14]([c:12]([c:7]1[H:29])[c:15]2[n:22][c:16]([o:24][n:23]2)/[C:18](=[C:17](\\\\[H:33])/[c:13]3[c:8]([c:5]([c:11]([c:6]([c:9]3[H:31])[H:28])[C:1]#[N:20])[H:27])[H:30])/[C:2]#[N:21])[C:19]([H:34])([H:35])[H:36])[H:32])[H:26]', inchi_key='GRIOEFJNPLMEJI-MHWRWJLKNA-N'), OptimizationResult(type='optimization', record_id=18436455, cmiles='[H:25][c:3]1[c:4]([c:10]([c:14]([c:12]([c:7]1[H:29])[c:15]2[n:22][c:16]([o:24][n:23]2)/[C:18](=[C:17](\\\\[H:33])/[c:13]3[c:8]([c:5]([c:11]([c:6]([c:9]3[H:31])[H:28])[C:1]#[N:20])[H:27])[H:30])/[C:2]#[N:21])[C:19]([H:34])([H:35])[H:36])[H:32])[H:26]', inchi_key='GRIOEFJNPLMEJI-MHWRWJLKNA-N'), OptimizationResult(type='optimization', record_id=18436456, cmiles='[H:25][c:3]1[c:4]([c:10]([c:14]([c:12]([c:7]1[H:29])[c:15]2[n:22][c:16]([o:24][n:23]2)/[C:18](=[C:17](\\\\[H:33])/[c:13]3[c:8]([c:5]([c:11]([c:6]([c:9]3[H:31])[H:28])[C:1]#[N:20])[H:27])[H:30])/[C:2]#[N:21])[C:19]([H:34])([H:35])[H:36])[H:32])[H:26]', inchi_key='GRIOEFJNPLMEJI-MHWRWJLKNA-N'), OptimizationResult(type='optimization', record_id=18436457, cmiles='[H:25][c:3]1[c:4]([c:10]([c:14]([c:12]([c:7]1[H:29])[c:15]2[n:22][c:16]([o:24][n:23]2)/[C:18](=[C:17](\\\\[H:33])/[c:13]3[c:8]([c:5]([c:11]([c:6]([c:9]3[H:31])[H:28])[C:1]#[N:20])[H:27])[H:30])/[C:2]#[N:21])[C:19]([H:34])([H:35])[H:36])[H:32])[H:26]', inchi_key='GRIOEFJNPLMEJI-MHWRWJLKNA-N'), OptimizationResult(type='optimization', record_id=18436458, cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436459, cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436460, cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436461, cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436462, cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436463, cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439907, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18436464, cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436465, cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436466, cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436467, cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436468, cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436469, cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436470, cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436471, cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436492, cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436493, cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436494, cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436495, cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436496, cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436497, cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436498, cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436499, cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436500, cmiles='[H:17][c:1]1[c:2]([c:6]([n:13][c:9]([c:3]1[H:19])[C:11](=[O:15])[C:12]([H:24])([H:25])[c:8]2[c:4]([c:7]([n:14][c:10]([c:5]2[H:21])[Br:16])[H:23])[H:20])[H:22])[H:18]', inchi_key='RKVGSLYSLROWJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436501, cmiles='[H:23][c:1]1[c:2]([c:7]([c:13]2[c:12]([c:6]1[H:28])[c:9]([c:5]([c:10]([c:15]2/[N:20]=[C:19](/[H:34])\\\\[c:18]3[c:16]([c:14]4[c:8]([c:3]([c:4]([c:11]([c:17]4[s:22]3)[H:33])[H:26])[H:25])[H:30])[O:21][H:35])[H:32])[H:27])[H:31])[H:29])[H:24]', inchi_key='CPRHXRCMHWXTBD-NDENLUEZNA-N'), OptimizationResult(type='optimization', record_id=18436502, cmiles='[H:23][c:1]1[c:2]([c:7]([c:13]2[c:12]([c:6]1[H:28])[c:9]([c:5]([c:10]([c:15]2/[N:20]=[C:19](/[H:34])\\\\[c:18]3[c:16]([c:14]4[c:8]([c:3]([c:4]([c:11]([c:17]4[s:22]3)[H:33])[H:26])[H:25])[H:30])[O:21][H:35])[H:32])[H:27])[H:31])[H:29])[H:24]', inchi_key='CPRHXRCMHWXTBD-NDENLUEZNA-N'), OptimizationResult(type='optimization', record_id=18436503, cmiles='[H:23][c:1]1[c:2]([c:7]([c:13]2[c:12]([c:6]1[H:28])[c:9]([c:5]([c:10]([c:15]2/[N:20]=[C:19](/[H:34])\\\\[c:18]3[c:16]([c:14]4[c:8]([c:3]([c:4]([c:11]([c:17]4[s:22]3)[H:33])[H:26])[H:25])[H:30])[O:21][H:35])[H:32])[H:27])[H:31])[H:29])[H:24]', inchi_key='CPRHXRCMHWXTBD-NDENLUEZNA-N'), OptimizationResult(type='optimization', record_id=18436504, cmiles='[H:23][c:1]1[c:2]([c:7]([c:13]2[c:12]([c:6]1[H:28])[c:9]([c:5]([c:10]([c:15]2/[N:20]=[C:19](/[H:34])\\\\[c:18]3[c:16]([c:14]4[c:8]([c:3]([c:4]([c:11]([c:17]4[s:22]3)[H:33])[H:26])[H:25])[H:30])[O:21][H:35])[H:32])[H:27])[H:31])[H:29])[H:24]', inchi_key='CPRHXRCMHWXTBD-NDENLUEZNA-N'), OptimizationResult(type='optimization', record_id=18436505, cmiles='[H:16][c:1]1[c:2]([c:4]([c:8]2[c:7]([c:3]1[H:18])[c:9]([c:5]([c:6]([c:10]2[O:15][H:28])[H:21])[H:20])[C@:13]3([C:11]([C:12]([N:14]3[H:27])([H:24])[H:25])([H:22])[H:23])[H:26])[H:19])[H:17]', inchi_key='IBUWXWPIMNTTOC-GFCCVEGCNA-N'), OptimizationResult(type='optimization', record_id=18436506, cmiles='[H:16][c:1]1[c:2]([c:4]([c:8]2[c:7]([c:3]1[H:18])[c:9]([c:5]([c:6]([c:10]2[O:15][H:28])[H:21])[H:20])[C@:13]3([C:11]([C:12]([N:14]3[H:27])([H:24])[H:25])([H:22])[H:23])[H:26])[H:19])[H:17]', inchi_key='IBUWXWPIMNTTOC-GFCCVEGCNA-N'), OptimizationResult(type='optimization', record_id=18436507, cmiles='[H:19][c:1]1[c:3]([c:7]([c:9]([n:12][c:5]1[H:23])[O:18][H:25])[c:11]2[n:15][c:10]([n:16][o:17]2)[c:8]3[c:4]([c:2]([c:6]([n:13][n:14]3)[H:24])[H:20])[H:22])[H:21]', inchi_key='DYAMNVSOIHCJKQ-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18436551, cmiles='[H:19][c:1]1[c:3]([c:7]([c:9]([n:12][c:5]1[H:23])[O:18][H:25])[c:11]2[n:15][c:10]([n:16][o:17]2)[c:8]3[c:4]([c:2]([c:6]([n:13][n:14]3)[H:24])[H:20])[H:22])[H:21]', inchi_key='DYAMNVSOIHCJKQ-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18436552, cmiles='[H:19][c:1]1[c:3]([c:7]([c:9]([n:12][c:5]1[H:23])[O:18][H:25])[c:11]2[n:15][c:10]([n:16][o:17]2)[c:8]3[c:4]([c:2]([c:6]([n:13][n:14]3)[H:24])[H:20])[H:22])[H:21]', inchi_key='DYAMNVSOIHCJKQ-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18436553, cmiles='[H:19][c:1]1[c:3]([c:7]([c:9]([n:12][c:5]1[H:23])[O:18][H:25])[c:11]2[n:15][c:10]([n:16][o:17]2)[c:8]3[c:4]([c:2]([c:6]([n:13][n:14]3)[H:24])[H:20])[H:22])[H:21]', inchi_key='DYAMNVSOIHCJKQ-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18436554, cmiles='[H:19][c:1]1[c:3]([c:7]([c:9]([n:12][c:5]1[H:23])[O:18][H:25])[c:11]2[n:15][c:10]([n:16][o:17]2)[c:8]3[c:4]([c:2]([c:6]([n:13][n:14]3)[H:24])[H:20])[H:22])[H:21]', inchi_key='DYAMNVSOIHCJKQ-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18436555, cmiles='[H:19][c:1]1[c:3]([c:7]([c:9]([n:12][c:5]1[H:23])[O:18][H:25])[c:11]2[n:15][c:10]([n:16][o:17]2)[c:8]3[c:4]([c:2]([c:6]([n:13][n:14]3)[H:24])[H:20])[H:22])[H:21]', inchi_key='DYAMNVSOIHCJKQ-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18436556, cmiles='[H:21][c:1]1[c:4]([c:10]([c:7]([c:11]([c:9]1/[N:14]=[N:13]/[c:8]2[c:2]([c:5]([c:12]([c:6]([c:3]2[H:23])[H:26])[S:20](=[O:15])(=[O:16])[O:18][H:29])[H:25])[H:22])[F:19])[H:27])[O:17][H:28])[H:24]', inchi_key='OPJPWEZOXWQOBK-CNRZDNNGNA-N'), OptimizationResult(type='optimization', record_id=18437937, cmiles='[H:14][c:2]1[c:3]([c:7]([c:4]([c:5]([c:6]1[C:8](=[O:11])[O:12][C:9]([H:17])([H:18])[H:19])[C:1]#[N:10])[H:16])[Br:13])[H:15]', inchi_key='APAVVMSHHACFQV-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436599, cmiles='[H:21][c:1]1[c:4]([c:10]([c:7]([c:11]([c:9]1/[N:14]=[N:13]/[c:8]2[c:2]([c:5]([c:12]([c:6]([c:3]2[H:23])[H:26])[S:20](=[O:15])(=[O:16])[O:18][H:29])[H:25])[H:22])[F:19])[H:27])[O:17][H:28])[H:24]', inchi_key='OPJPWEZOXWQOBK-CNRZDNNGNA-N'), OptimizationResult(type='optimization', record_id=18436600, cmiles='[H:21][c:1]1[c:4]([c:10]([c:7]([c:11]([c:9]1/[N:14]=[N:13]/[c:8]2[c:2]([c:5]([c:12]([c:6]([c:3]2[H:23])[H:26])[S:20](=[O:15])(=[O:16])[O:18][H:29])[H:25])[H:22])[F:19])[H:27])[O:17][H:28])[H:24]', inchi_key='OPJPWEZOXWQOBK-CNRZDNNGNA-N'), OptimizationResult(type='optimization', record_id=18436601, cmiles='[H:21][c:1]1[c:4]([c:10]([c:7]([c:11]([c:9]1/[N:14]=[N:13]/[c:8]2[c:2]([c:5]([c:12]([c:6]([c:3]2[H:23])[H:26])[S:20](=[O:15])(=[O:16])[O:18][H:29])[H:25])[H:22])[F:19])[H:27])[O:17][H:28])[H:24]', inchi_key='OPJPWEZOXWQOBK-CNRZDNNGNA-N'), OptimizationResult(type='optimization', record_id=18436640, cmiles='[H:13][c:1]1[c:3]([c:4]([c:2]([c:5]([c:6]1[Br:12])[Cl:11])[H:14])[O:9][H:15])[C:7](=[O:8])[O:10][H:16]', inchi_key='XUKLAPBPFXGIOW-WXRBYKJCNA-N'), OptimizationResult(type='optimization', record_id=18436641, cmiles='[H:13][c:1]1[c:3]([c:4]([c:2]([c:5]([c:6]1[Br:12])[Cl:11])[H:14])[O:9][H:15])[C:7](=[O:8])[O:10][H:16]', inchi_key='XUKLAPBPFXGIOW-WXRBYKJCNA-N'), OptimizationResult(type='optimization', record_id=18436642, cmiles='[H:13][c:1]1[c:3]([c:4]([c:2]([c:5]([c:6]1[Br:12])[Cl:11])[H:14])[O:9][H:15])[C:7](=[O:8])[O:10][H:16]', inchi_key='XUKLAPBPFXGIOW-WXRBYKJCNA-N'), OptimizationResult(type='optimization', record_id=18436643, cmiles='[H:13][c:1]1[c:2]([c:5]([c:6]([c:3]([c:4]1[C@:9]2([C:7]([C:8]([N:10]2[H:21])([H:18])[H:19])([H:16])[H:17])[H:20])[H:15])[O:12][H:23])[O:11][H:22])[H:14]', inchi_key='SVBPIKHBDCLYRI-SSDOTTSWNA-N'), OptimizationResult(type='optimization', record_id=18436658, cmiles='[H:13][c:1]1[c:2]([c:5]([c:6]([c:3]([c:4]1[C@:9]2([C:7]([C:8]([N:10]2[H:21])([H:18])[H:19])([H:16])[H:17])[H:20])[H:15])[O:12][H:23])[O:11][H:22])[H:14]', inchi_key='SVBPIKHBDCLYRI-SSDOTTSWNA-N'), OptimizationResult(type='optimization', record_id=18436659, cmiles='[H:22][c:1]1[c:2]([c:6]([c:8]([c:7]([c:3]1[H:24])[O:21][C:14]([H:30])([H:31])[H:32])[O:20][H:33])[c:12]2[n:17][c:11]([n:18][o:19]2)[c:9]3[c:4]([c:5]([c:10]([n:16][n:15]3)[C:13]([H:27])([H:28])[H:29])[H:26])[H:25])[H:23]', inchi_key='QZFFIZVFDBDSNY-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436660, cmiles='[H:22][c:1]1[c:2]([c:6]([c:8]([c:7]([c:3]1[H:24])[O:21][C:14]([H:30])([H:31])[H:32])[O:20][H:33])[c:12]2[n:17][c:11]([n:18][o:19]2)[c:9]3[c:4]([c:5]([c:10]([n:16][n:15]3)[C:13]([H:27])([H:28])[H:29])[H:26])[H:25])[H:23]', inchi_key='QZFFIZVFDBDSNY-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436661, cmiles='[H:22][c:1]1[c:2]([c:6]([c:8]([c:7]([c:3]1[H:24])[O:21][C:14]([H:30])([H:31])[H:32])[O:20][H:33])[c:12]2[n:17][c:11]([n:18][o:19]2)[c:9]3[c:4]([c:5]([c:10]([n:16][n:15]3)[C:13]([H:27])([H:28])[H:29])[H:26])[H:25])[H:23]', inchi_key='QZFFIZVFDBDSNY-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436662, cmiles='[H:22][c:1]1[c:2]([c:6]([c:8]([c:7]([c:3]1[H:24])[O:21][C:14]([H:30])([H:31])[H:32])[O:20][H:33])[c:12]2[n:17][c:11]([n:18][o:19]2)[c:9]3[c:4]([c:5]([c:10]([n:16][n:15]3)[C:13]([H:27])([H:28])[H:29])[H:26])[H:25])[H:23]', inchi_key='QZFFIZVFDBDSNY-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436663, cmiles='[H:22][c:1]1[c:2]([c:6]([c:8]([c:7]([c:3]1[H:24])[O:21][C:14]([H:30])([H:31])[H:32])[O:20][H:33])[c:12]2[n:17][c:11]([n:18][o:19]2)[c:9]3[c:4]([c:5]([c:10]([n:16][n:15]3)[C:13]([H:27])([H:28])[H:29])[H:26])[H:25])[H:23]', inchi_key='QZFFIZVFDBDSNY-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436664, cmiles='[H:22][c:1]1[c:2]([c:6]([c:8]([c:7]([c:3]1[H:24])[O:21][C:14]([H:30])([H:31])[H:32])[O:20][H:33])[c:12]2[n:17][c:11]([n:18][o:19]2)[c:9]3[c:4]([c:5]([c:10]([n:16][n:15]3)[C:13]([H:27])([H:28])[H:29])[H:26])[H:25])[H:23]', inchi_key='QZFFIZVFDBDSNY-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436665, cmiles='[H:18][c:1]1[c:2]([c:4]([c:10]([c:5]([c:3]1[H:20])[H:22])[N:16]([H:29])[c:11]2[c:9]([c:6]([c:8]([c:7]([n:14]2)[H:24])/[C:12](=[N:15]/[O:17][H:30])/[H:25])[H:23])[C:13]([H:26])([H:27])[H:28])[H:21])[H:19]', inchi_key='PBGMASHRFXWOMR-HHDOIKKUNA-N'), OptimizationResult(type='optimization', record_id=18436666, cmiles='[H:18][c:1]1[c:2]([c:4]([c:10]([c:5]([c:3]1[H:20])[H:22])[N:16]([H:29])[c:11]2[c:9]([c:6]([c:8]([c:7]([n:14]2)[H:24])/[C:12](=[N:15]/[O:17][H:30])/[H:25])[H:23])[C:13]([H:26])([H:27])[H:28])[H:21])[H:19]', inchi_key='PBGMASHRFXWOMR-HHDOIKKUNA-N'), OptimizationResult(type='optimization', record_id=18436667, cmiles='[H:18][c:1]1[c:2]([c:4]([c:10]([c:5]([c:3]1[H:20])[H:22])[N:16]([H:29])[c:11]2[c:9]([c:6]([c:8]([c:7]([n:14]2)[H:24])/[C:12](=[N:15]/[O:17][H:30])/[H:25])[H:23])[C:13]([H:26])([H:27])[H:28])[H:21])[H:19]', inchi_key='PBGMASHRFXWOMR-HHDOIKKUNA-N'), OptimizationResult(type='optimization', record_id=18436668, cmiles='[H:18][c:1]1[c:2]([c:4]([c:10]([c:5]([c:3]1[H:20])[H:22])[N:16]([H:29])[c:11]2[c:9]([c:6]([c:8]([c:7]([n:14]2)[H:24])/[C:12](=[N:15]/[O:17][H:30])/[H:25])[H:23])[C:13]([H:26])([H:27])[H:28])[H:21])[H:19]', inchi_key='PBGMASHRFXWOMR-HHDOIKKUNA-N'), OptimizationResult(type='optimization', record_id=18436669, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436670, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436671, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436672, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436673, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436674, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436675, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436676, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18437029, cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[F:12])[H:16])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[H:14]', inchi_key='MOSPBYILTXWKJK-CBJBALNANA-N'), OptimizationResult(type='optimization', record_id=18436677, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436678, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436679, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436680, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436681, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18437030, cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[F:12])[H:16])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[H:14]', inchi_key='MOSPBYILTXWKJK-CBJBALNANA-N'), OptimizationResult(type='optimization', record_id=18436720, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436751, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436752, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436753, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436754, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18437031, cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[F:12])[H:16])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[H:14]', inchi_key='MOSPBYILTXWKJK-CBJBALNANA-N'), OptimizationResult(type='optimization', record_id=18436755, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436756, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436757, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436758, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436759, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18437032, cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[F:12])[H:16])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[H:14]', inchi_key='MOSPBYILTXWKJK-CBJBALNANA-N'), OptimizationResult(type='optimization', record_id=18436760, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436761, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436762, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436763, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436764, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18437033, cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[F:12])[H:16])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[H:14]', inchi_key='MOSPBYILTXWKJK-CBJBALNANA-N'), OptimizationResult(type='optimization', record_id=18436765, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436766, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436767, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436768, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436769, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18437034, cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[F:12])[H:16])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[H:14]', inchi_key='MOSPBYILTXWKJK-CBJBALNANA-N'), OptimizationResult(type='optimization', record_id=18436770, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436771, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436772, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436773, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436774, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18437035, cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[F:12])[H:16])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[H:14]', inchi_key='MOSPBYILTXWKJK-CBJBALNANA-N'), OptimizationResult(type='optimization', record_id=18436775, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436776, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436777, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436778, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436779, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18437036, cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[F:12])[H:16])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[H:14]', inchi_key='MOSPBYILTXWKJK-CBJBALNANA-N'), OptimizationResult(type='optimization', record_id=18436780, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436781, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436782, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436792, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436793, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18437037, cmiles='[H:13][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:15])[F:12])[H:16])[C:8]([H:17])([H:18])/[C:7](=[N:9]\\\\[O:11][H:21])/[N:10]([H:19])[H:20])[H:14]', inchi_key='MOSPBYILTXWKJK-CBJBALNANA-N'), OptimizationResult(type='optimization', record_id=18436794, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436795, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436796, cmiles='[H:23][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:25])[c:7](=[O:20])[n:18]([n:17]2[H:42])[C:16]([H:40])([H:41])[C:8](=[O:21])[N:19]3[C:11]([C@:12]([C@@:13]([C:9]([C:10]3([H:29])[H:30])([H:27])[H:28])([C:15]([H:37])([H:38])[H:39])[O:22][H:43])([H:33])[C:14]([H:34])([H:35])[H:36])([H:31])[H:32])[H:26])[H:24]', inchi_key='SKLMJPZIVHCHMW-ZBEGNZNMNA-N'), OptimizationResult(type='optimization', record_id=18436797, cmiles='[H:10][c:1]1[c:3]([c:4]([n:7][c:2]([n:6]1)[H:11])[Cl:9])[C:5]([H:12])([H:13])[O:8][H:14]', inchi_key='UJIZLQSZQFWIGA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436822, cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])/[C:7](=[N:8]\\\\[O:9][H:16])/[Cl:11])[F:10])[H:15])[H:13]', inchi_key='RYFCDAXBGQWNIC-JXMROGBWNA-N'), OptimizationResult(type='optimization', record_id=18436823, cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])/[C:7](=[N:8]\\\\[O:9][H:16])/[Cl:11])[F:10])[H:15])[H:13]', inchi_key='RYFCDAXBGQWNIC-JXMROGBWNA-N'), OptimizationResult(type='optimization', record_id=18436824, cmiles='[H:16][c:1]1[c:3]([c:7]([c:4]([c:2]([c:6]1[C:11]([H:24])([H:25])[n:13]2[c:9]([c:5]([c:8]([n:12]2)[C:10]([H:21])([H:22])[H:23])[H:20])[N:14]([H:26])[H:27])[H:17])[H:19])[Cl:15])[H:18]', inchi_key='FPZRXCCZKYDEIB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436825, cmiles='[H:16][c:1]1[c:3]([c:7]([c:4]([c:2]([c:6]1[C:11]([H:24])([H:25])[n:13]2[c:9]([c:5]([c:8]([n:12]2)[C:10]([H:21])([H:22])[H:23])[H:20])[N:14]([H:26])[H:27])[H:17])[H:19])[Cl:15])[H:18]', inchi_key='FPZRXCCZKYDEIB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436826, cmiles='[H:16][c:1]1[c:3]([c:7]([c:4]([c:2]([c:6]1[C:11]([H:24])([H:25])[n:13]2[c:9]([c:5]([c:8]([n:12]2)[C:10]([H:21])([H:22])[H:23])[H:20])[N:14]([H:26])[H:27])[H:17])[H:19])[Cl:15])[H:18]', inchi_key='FPZRXCCZKYDEIB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436827, cmiles='[H:16][c:2]1[c:3]([c:7]([c:4]([c:5]([c:6]1[N+:12](=[O:14])[O-:13])[C@:9]([H:21])([C:8]([H:19])([H:20])[C:1]#[N:10])[N:11]([H:22])[H:23])[H:18])[F:15])[H:17]', inchi_key='RZEPURGUSJVXOG-QMMMGPOBNA-N'), OptimizationResult(type='optimization', record_id=18436828, cmiles='[H:16][c:2]1[c:3]([c:7]([c:4]([c:5]([c:6]1[N+:12](=[O:14])[O-:13])[C@:9]([H:21])([C:8]([H:19])([H:20])[C:1]#[N:10])[N:11]([H:22])[H:23])[H:18])[F:15])[H:17]', inchi_key='RZEPURGUSJVXOG-QMMMGPOBNA-N'), OptimizationResult(type='optimization', record_id=18436829, cmiles='[H:16][c:2]1[c:3]([c:7]([c:4]([c:5]([c:6]1[N+:12](=[O:14])[O-:13])[C@:9]([H:21])([C:8]([H:19])([H:20])[C:1]#[N:10])[N:11]([H:22])[H:23])[H:18])[F:15])[H:17]', inchi_key='RZEPURGUSJVXOG-QMMMGPOBNA-N'), OptimizationResult(type='optimization', record_id=18436830, cmiles='[H:16][c:2]1[c:3]([c:7]([c:4]([c:5]([c:6]1[N+:12](=[O:14])[O-:13])[C@:9]([H:21])([C:8]([H:19])([H:20])[C:1]#[N:10])[N:11]([H:22])[H:23])[H:18])[F:15])[H:17]', inchi_key='RZEPURGUSJVXOG-QMMMGPOBNA-N'), OptimizationResult(type='optimization', record_id=18436831, cmiles='[H:16][c:2]1[c:3]([c:7]([c:4]([c:5]([c:6]1[N+:12](=[O:14])[O-:13])[C@:9]([H:21])([C:8]([H:19])([H:20])[C:1]#[N:10])[N:11]([H:22])[H:23])[H:18])[F:15])[H:17]', inchi_key='RZEPURGUSJVXOG-QMMMGPOBNA-N'), OptimizationResult(type='optimization', record_id=18436832, cmiles='[H:23][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:25])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[Cl:21])[H:26])[H:24]', inchi_key='LVMOXJLXIJUWFE-VCHYOVAHNA-N'), OptimizationResult(type='optimization', record_id=18436833, cmiles='[H:23][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:25])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[Cl:21])[H:26])[H:24]', inchi_key='LVMOXJLXIJUWFE-VCHYOVAHNA-N'), OptimizationResult(type='optimization', record_id=18436834, cmiles='[H:23][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:25])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[Cl:21])[H:26])[H:24]', inchi_key='LVMOXJLXIJUWFE-VCHYOVAHNA-N'), OptimizationResult(type='optimization', record_id=18436835, cmiles='[H:23][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:25])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[Cl:21])[H:26])[H:24]', inchi_key='LVMOXJLXIJUWFE-VCHYOVAHNA-N'), OptimizationResult(type='optimization', record_id=18436836, cmiles='[H:23][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:25])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[Cl:21])[H:26])[H:24]', inchi_key='LVMOXJLXIJUWFE-VCHYOVAHNA-N'), OptimizationResult(type='optimization', record_id=18436837, cmiles='[H:23][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:25])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[Cl:21])[H:26])[H:24]', inchi_key='LVMOXJLXIJUWFE-VCHYOVAHNA-N'), OptimizationResult(type='optimization', record_id=18436838, cmiles='[H:23][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:25])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[Cl:21])[H:26])[H:24]', inchi_key='LVMOXJLXIJUWFE-VCHYOVAHNA-N'), OptimizationResult(type='optimization', record_id=18436851, cmiles='[H:23][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:25])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[Cl:21])[H:26])[H:24]', inchi_key='LVMOXJLXIJUWFE-VCHYOVAHNA-N'), OptimizationResult(type='optimization', record_id=18436852, cmiles='[H:23][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:25])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[Cl:21])[H:26])[H:24]', inchi_key='LVMOXJLXIJUWFE-VCHYOVAHNA-N'), OptimizationResult(type='optimization', record_id=18436853, cmiles='[H:23][c:1]1[c:2]([c:4]([c:7]([c:6]([c:3]1[H:25])[n:18]2[c:9]([c:5]([c:8]([n:16]2)[C:15]([H:36])([H:37])[H:38])/[C:10](=[N:17]/[N:19]3[C:11]([C:13]([O:20][C:14]([C:12]3([H:30])[H:31])([H:34])[H:35])([H:32])[H:33])([H:28])[H:29])/[H:27])[Cl:22])[Cl:21])[H:26])[H:24]', inchi_key='LVMOXJLXIJUWFE-VCHYOVAHNA-N'), OptimizationResult(type='optimization', record_id=18436854, cmiles='[H:13][c:1]1[c:2]([c:4]2=[N:10][C:8]([C:7](=[O:11])[N:9]=[c:5]2[c:6]([c:3]1[H:15])[Br:12])([H:16])[H:17])[H:14]', inchi_key='VDMHYBQHKYIROB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436855, cmiles='[H:13][c:1]1[c:2]([c:5]([c:6]([c:3]([c:4]1[C@@:10]([H:25])([C:8]([H:19])([H:20])[H:21])[N:11]([H:26])[H:27])[H:15])[O:12][C:9]([H:22])([H:23])[H:24])[C:7]([H:16])([H:17])[H:18])[H:14]', inchi_key='NABWFJJQFVDVDM-MRVPVSSYNA-N'), OptimizationResult(type='optimization', record_id=18436856, cmiles='[H:13][c:1]1[c:2]([c:5]([c:6]([c:3]([c:4]1[C@@:10]([H:25])([C:8]([H:19])([H:20])[H:21])[N:11]([H:26])[H:27])[H:15])[O:12][C:9]([H:22])([H:23])[H:24])[C:7]([H:16])([H:17])[H:18])[H:14]', inchi_key='NABWFJJQFVDVDM-MRVPVSSYNA-N'), OptimizationResult(type='optimization', record_id=18436857, cmiles='[H:19][c:1]1[c:2]([c:10]([c:8]([c:12]([c:7]1[H:25])[F:18])[H:26])/[N:16]=[N:15]/[c:9]2[c:3]([c:5]([c:11]([c:6]([c:4]2[H:22])[H:24])[N:17]([C:13]([H:27])([H:28])[H:29])[C:14]([H:30])([H:31])[H:32])[H:23])[H:21])[H:20]', inchi_key='QPSNWMWKJWYOMD-WUKNDPDINA-N'), OptimizationResult(type='optimization', record_id=18436858, cmiles='[H:19][c:1]1[c:2]([c:10]([c:8]([c:12]([c:7]1[H:25])[F:18])[H:26])/[N:16]=[N:15]/[c:9]2[c:3]([c:5]([c:11]([c:6]([c:4]2[H:22])[H:24])[N:17]([C:13]([H:27])([H:28])[H:29])[C:14]([H:30])([H:31])[H:32])[H:23])[H:21])[H:20]', inchi_key='QPSNWMWKJWYOMD-WUKNDPDINA-N'), OptimizationResult(type='optimization', record_id=18436859, cmiles='[H:23][c:1]1[c:4]([c:10]2[c:5]([c:2]([c:8]([n:18][c:12]2[c:11]([c:6]1[H:28])[C:15](=[O:22])[N:21]([H:36])/[N:19]=[C:14]/3\\\\[c:13]4[c:7]([c:3]([c:9]([n:20]4[C:17]([C:16]3([H:32])[H:33])([H:34])[H:35])[H:31])[H:25])[H:29])[H:30])[H:24])[H:27])[H:26]', inchi_key='WCWGLCBRKCABPQ-CFFYDHHPNA-N'), OptimizationResult(type='optimization', record_id=18436860, cmiles='[H:23][c:1]1[c:4]([c:10]2[c:5]([c:2]([c:8]([n:18][c:12]2[c:11]([c:6]1[H:28])[C:15](=[O:22])[N:21]([H:36])/[N:19]=[C:14]/3\\\\[c:13]4[c:7]([c:3]([c:9]([n:20]4[C:17]([C:16]3([H:32])[H:33])([H:34])[H:35])[H:31])[H:25])[H:29])[H:30])[H:24])[H:27])[H:26]', inchi_key='WCWGLCBRKCABPQ-CFFYDHHPNA-N'), OptimizationResult(type='optimization', record_id=18436861, cmiles='[H:23][c:1]1[c:4]([c:10]2[c:5]([c:2]([c:8]([n:18][c:12]2[c:11]([c:6]1[H:28])[C:15](=[O:22])[N:21]([H:36])/[N:19]=[C:14]/3\\\\[c:13]4[c:7]([c:3]([c:9]([n:20]4[C:17]([C:16]3([H:32])[H:33])([H:34])[H:35])[H:31])[H:25])[H:29])[H:30])[H:24])[H:27])[H:26]', inchi_key='WCWGLCBRKCABPQ-CFFYDHHPNA-N'), OptimizationResult(type='optimization', record_id=18436862, cmiles='[H:23][c:1]1[c:4]([c:10]2[c:5]([c:2]([c:8]([n:18][c:12]2[c:11]([c:6]1[H:28])[C:15](=[O:22])[N:21]([H:36])/[N:19]=[C:14]/3\\\\[c:13]4[c:7]([c:3]([c:9]([n:20]4[C:17]([C:16]3([H:32])[H:33])([H:34])[H:35])[H:31])[H:25])[H:29])[H:30])[H:24])[H:27])[H:26]', inchi_key='WCWGLCBRKCABPQ-CFFYDHHPNA-N'), OptimizationResult(type='optimization', record_id=18439908, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18436863, cmiles='[H:25][c:1]1[c:2]([c:4]([c:11]2[c:7]([c:3]1[H:27])[C:13](=[N:16][S:23]2(=[O:19])=[O:20])[N:18]([H:34])/[N:17]=[C:14](\\\\[H:31])/[c:8]3[c:5]([c:9]4[c:10]([c:6]([c:12]3[Cl:24])[H:30])[O:22][C:15]([O:21]4)([H:32])[H:33])[H:29])[H:28])[H:26]', inchi_key='DOIFOSSUBQGSCQ-QBVJOEDHNA-N'), OptimizationResult(type='optimization', record_id=18436864, cmiles='[H:25][c:1]1[c:2]([c:4]([c:11]2[c:7]([c:3]1[H:27])[C:13](=[N:16][S:23]2(=[O:19])=[O:20])[N:18]([H:34])/[N:17]=[C:14](\\\\[H:31])/[c:8]3[c:5]([c:9]4[c:10]([c:6]([c:12]3[Cl:24])[H:30])[O:22][C:15]([O:21]4)([H:32])[H:33])[H:29])[H:28])[H:26]', inchi_key='DOIFOSSUBQGSCQ-QBVJOEDHNA-N'), OptimizationResult(type='optimization', record_id=18436865, cmiles='[H:25][c:1]1[c:2]([c:4]([c:11]2[c:7]([c:3]1[H:27])[C:13](=[N:16][S:23]2(=[O:19])=[O:20])[N:18]([H:34])/[N:17]=[C:14](\\\\[H:31])/[c:8]3[c:5]([c:9]4[c:10]([c:6]([c:12]3[Cl:24])[H:30])[O:22][C:15]([O:21]4)([H:32])[H:33])[H:29])[H:28])[H:26]', inchi_key='DOIFOSSUBQGSCQ-QBVJOEDHNA-N'), OptimizationResult(type='optimization', record_id=18436866, cmiles='[H:25][c:1]1[c:2]([c:4]([c:11]2[c:7]([c:3]1[H:27])[C:13](=[N:16][S:23]2(=[O:19])=[O:20])[N:18]([H:34])/[N:17]=[C:14](\\\\[H:31])/[c:8]3[c:5]([c:9]4[c:10]([c:6]([c:12]3[Cl:24])[H:30])[O:22][C:15]([O:21]4)([H:32])[H:33])[H:29])[H:28])[H:26]', inchi_key='DOIFOSSUBQGSCQ-QBVJOEDHNA-N'), OptimizationResult(type='optimization', record_id=18436867, cmiles='[H:25][c:1]1[c:2]([c:4]([c:11]2[c:7]([c:3]1[H:27])[C:13](=[N:16][S:23]2(=[O:19])=[O:20])[N:18]([H:34])/[N:17]=[C:14](\\\\[H:31])/[c:8]3[c:5]([c:9]4[c:10]([c:6]([c:12]3[Cl:24])[H:30])[O:22][C:15]([O:21]4)([H:32])[H:33])[H:29])[H:28])[H:26]', inchi_key='DOIFOSSUBQGSCQ-QBVJOEDHNA-N'), OptimizationResult(type='optimization', record_id=18436868, cmiles='[H:25][c:1]1[c:2]([c:4]([c:11]2[c:7]([c:3]1[H:27])[C:13](=[N:16][S:23]2(=[O:19])=[O:20])[N:18]([H:34])/[N:17]=[C:14](\\\\[H:31])/[c:8]3[c:5]([c:9]4[c:10]([c:6]([c:12]3[Cl:24])[H:30])[O:22][C:15]([O:21]4)([H:32])[H:33])[H:29])[H:28])[H:26]', inchi_key='DOIFOSSUBQGSCQ-QBVJOEDHNA-N'), OptimizationResult(type='optimization', record_id=18436869, cmiles='[H:25][c:1]1[c:2]([c:4]([c:11]2[c:7]([c:3]1[H:27])[C:13](=[N:16][S:23]2(=[O:19])=[O:20])[N:18]([H:34])/[N:17]=[C:14](\\\\[H:31])/[c:8]3[c:5]([c:9]4[c:10]([c:6]([c:12]3[Cl:24])[H:30])[O:22][C:15]([O:21]4)([H:32])[H:33])[H:29])[H:28])[H:26]', inchi_key='DOIFOSSUBQGSCQ-QBVJOEDHNA-N'), OptimizationResult(type='optimization', record_id=18436870, cmiles='[H:25][c:1]1[c:2]([c:4]([c:11]2[c:7]([c:3]1[H:27])[C:13](=[N:16][S:23]2(=[O:19])=[O:20])[N:18]([H:34])/[N:17]=[C:14](\\\\[H:31])/[c:8]3[c:5]([c:9]4[c:10]([c:6]([c:12]3[Cl:24])[H:30])[O:22][C:15]([O:21]4)([H:32])[H:33])[H:29])[H:28])[H:26]', inchi_key='DOIFOSSUBQGSCQ-QBVJOEDHNA-N'), OptimizationResult(type='optimization', record_id=18436871, cmiles='[H:25][c:1]1[c:2]([c:4]([c:11]2[c:7]([c:3]1[H:27])[C:13](=[N:16][S:23]2(=[O:19])=[O:20])[N:18]([H:34])/[N:17]=[C:14](\\\\[H:31])/[c:8]3[c:5]([c:9]4[c:10]([c:6]([c:12]3[Cl:24])[H:30])[O:22][C:15]([O:21]4)([H:32])[H:33])[H:29])[H:28])[H:26]', inchi_key='DOIFOSSUBQGSCQ-QBVJOEDHNA-N'), OptimizationResult(type='optimization', record_id=18436872, cmiles='[H:25][c:1]1[c:2]([c:4]([c:11]2[c:7]([c:3]1[H:27])[C:13](=[N:16][S:23]2(=[O:19])=[O:20])[N:18]([H:34])/[N:17]=[C:14](\\\\[H:31])/[c:8]3[c:5]([c:9]4[c:10]([c:6]([c:12]3[Cl:24])[H:30])[O:22][C:15]([O:21]4)([H:32])[H:33])[H:29])[H:28])[H:26]', inchi_key='DOIFOSSUBQGSCQ-QBVJOEDHNA-N'), OptimizationResult(type='optimization', record_id=18436873, cmiles='[H:25][c:1]1[c:2]([c:4]([c:11]2[c:7]([c:3]1[H:27])[C:13](=[N:16][S:23]2(=[O:19])=[O:20])[N:18]([H:34])/[N:17]=[C:14](\\\\[H:31])/[c:8]3[c:5]([c:9]4[c:10]([c:6]([c:12]3[Cl:24])[H:30])[O:22][C:15]([O:21]4)([H:32])[H:33])[H:29])[H:28])[H:26]', inchi_key='DOIFOSSUBQGSCQ-QBVJOEDHNA-N'), OptimizationResult(type='optimization', record_id=18436874, cmiles='[H:25][c:1]1[c:2]([c:4]([c:11]2[c:7]([c:3]1[H:27])[C:13](=[N:16][S:23]2(=[O:19])=[O:20])[N:18]([H:34])/[N:17]=[C:14](\\\\[H:31])/[c:8]3[c:5]([c:9]4[c:10]([c:6]([c:12]3[Cl:24])[H:30])[O:22][C:15]([O:21]4)([H:32])[H:33])[H:29])[H:28])[H:26]', inchi_key='DOIFOSSUBQGSCQ-QBVJOEDHNA-N'), OptimizationResult(type='optimization', record_id=18436875, cmiles='[H:25][c:1]1[c:2]([c:4]([c:11]2[c:7]([c:3]1[H:27])[C:13](=[N:16][S:23]2(=[O:19])=[O:20])[N:18]([H:34])/[N:17]=[C:14](\\\\[H:31])/[c:8]3[c:5]([c:9]4[c:10]([c:6]([c:12]3[Cl:24])[H:30])[O:22][C:15]([O:21]4)([H:32])[H:33])[H:29])[H:28])[H:26]', inchi_key='DOIFOSSUBQGSCQ-QBVJOEDHNA-N'), OptimizationResult(type='optimization', record_id=18436876, cmiles='[H:12][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:14])[Br:11])[H:15])/[C:7](=[N:8]/[O:10][H:18])/[N:9]([H:16])[H:17])[H:13]', inchi_key='NQFJSTMFTXNUKP-CDCNKNBNNA-N'), OptimizationResult(type='optimization', record_id=18436913, cmiles='[H:12][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:14])[Br:11])[H:15])/[C:7](=[N:8]/[O:10][H:18])/[N:9]([H:16])[H:17])[H:13]', inchi_key='NQFJSTMFTXNUKP-CDCNKNBNNA-N'), OptimizationResult(type='optimization', record_id=18436925, cmiles='[H:12][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:14])[Br:11])[H:15])/[C:7](=[N:8]/[O:10][H:18])/[N:9]([H:16])[H:17])[H:13]', inchi_key='NQFJSTMFTXNUKP-CDCNKNBNNA-N'), OptimizationResult(type='optimization', record_id=18436926, cmiles='[H:12][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:14])[Br:11])[H:15])/[C:7](=[N:8]/[O:10][H:18])/[N:9]([H:16])[H:17])[H:13]', inchi_key='NQFJSTMFTXNUKP-CDCNKNBNNA-N'), OptimizationResult(type='optimization', record_id=18436927, cmiles='[H:15][c:1]1[c:2]([c:8]2[c:5]([c:3]([c:7]1[C:10]([H:19])([H:20])[H:21])[H:17])[c:6]([c:4]([n:12]2[H:22])[H:18])/[C:9](=[N:11]\\\\[O:14][H:25])/[N:13]([H:23])[H:24])[H:16]', inchi_key='UCJXABGGKWKYDB-GLFDYILZNA-N'), OptimizationResult(type='optimization', record_id=18436928, cmiles='[H:15][c:1]1[c:2]([c:8]2[c:5]([c:3]([c:7]1[C:10]([H:19])([H:20])[H:21])[H:17])[c:6]([c:4]([n:12]2[H:22])[H:18])/[C:9](=[N:11]\\\\[O:14][H:25])/[N:13]([H:23])[H:24])[H:16]', inchi_key='UCJXABGGKWKYDB-GLFDYILZNA-N'), OptimizationResult(type='optimization', record_id=18436929, cmiles='[H:16][c:1]1[c:5]([c:4]2[c:6]([c:3]([n:12]([c:7]2[c:2]([n:11]1)[H:17])[H:22])[H:18])[C:8](=[O:13])[C:10]([H:19])([H:20])[H:21])[C:9](=[O:14])[O:15][H:23]', inchi_key='RORAOHDOEDEVOG-YHMJCDSINA-N'), OptimizationResult(type='optimization', record_id=18436930, cmiles='[H:16][c:1]1[c:5]([c:4]2[c:6]([c:3]([n:12]([c:7]2[c:2]([n:11]1)[H:17])[H:22])[H:18])[C:8](=[O:13])[C:10]([H:19])([H:20])[H:21])[C:9](=[O:14])[O:15][H:23]', inchi_key='RORAOHDOEDEVOG-YHMJCDSINA-N'), OptimizationResult(type='optimization', record_id=18436931, cmiles='[H:16][c:1]1[c:5]([c:4]2[c:6]([c:3]([n:12]([c:7]2[c:2]([n:11]1)[H:17])[H:22])[H:18])[C:8](=[O:13])[C:10]([H:19])([H:20])[H:21])[C:9](=[O:14])[O:15][H:23]', inchi_key='RORAOHDOEDEVOG-YHMJCDSINA-N'), OptimizationResult(type='optimization', record_id=18436932, cmiles='[H:11][C:1]1([C:2]([C:8]2([C:3]([C:6]([O:10][C:7]([C:4]2([H:17])[H:18])([H:23])[H:24])([H:21])[H:22])([H:15])[H:16])[N:9]([C:5]1([H:19])[H:20])[H:25])([H:13])[H:14])[H:12]', inchi_key='FDDQZACIAJOJFY-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436933, cmiles='[H:10][c:1]1[c:2]([c:3]([c:4]([s:7]1)[C:5]([H:11])([H:12])[N:6]([H:13])[H:14])[Br:9])[Br:8]', inchi_key='YPAVCOZPUQUNJR-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436934, cmiles='[H:10][c:1]1[c:2]([c:3]([c:4]([s:7]1)[C:5]([H:11])([H:12])[N:6]([H:13])[H:14])[Br:9])[Br:8]', inchi_key='YPAVCOZPUQUNJR-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18436935, cmiles='[H:22][c:1]1[c:2]([c:5]([c:9]2[c:8]([c:4]1[H:25])[c:6]([c:3]([c:7]([c:10]2/[C:14](=[N:19]/[N:20]([H:33])[c:13]3[n:17][c:12]([c:11]([n:16][n:18]3)[C:15]([H:30])([H:31])[H:32])[O:21][H:34])/[H:29])[H:28])[H:24])[H:27])[H:26])[H:23]', inchi_key='DTYIQBVCFUETEK-OPEFQRFINA-N'), OptimizationResult(type='optimization', record_id=18436936, cmiles='[H:22][c:1]1[c:2]([c:5]([c:9]2[c:8]([c:4]1[H:25])[c:6]([c:3]([c:7]([c:10]2/[C:14](=[N:19]/[N:20]([H:33])[c:13]3[n:17][c:12]([c:11]([n:16][n:18]3)[C:15]([H:30])([H:31])[H:32])[O:21][H:34])/[H:29])[H:28])[H:24])[H:27])[H:26])[H:23]', inchi_key='DTYIQBVCFUETEK-OPEFQRFINA-N'), OptimizationResult(type='optimization', record_id=18436990, cmiles='[H:15][c:1]1[c:2]([c:5]2[c:6]([c:4]([n:12]([c:8]2[c:7]([c:3]1[H:17])[C:10]([H:19])([H:20])[H:21])[H:22])[H:18])/[C:9](=[N:11]/[O:14][H:25])/[N:13]([H:23])[H:24])[H:16]', inchi_key='MIJSLUJEXXBJIR-YDBFLLBANA-N'), OptimizationResult(type='optimization', record_id=18436937, cmiles='[H:22][c:1]1[c:2]([c:5]([c:9]2[c:8]([c:4]1[H:25])[c:6]([c:3]([c:7]([c:10]2/[C:14](=[N:19]/[N:20]([H:33])[c:13]3[n:17][c:12]([c:11]([n:16][n:18]3)[C:15]([H:30])([H:31])[H:32])[O:21][H:34])/[H:29])[H:28])[H:24])[H:27])[H:26])[H:23]', inchi_key='DTYIQBVCFUETEK-OPEFQRFINA-N'), OptimizationResult(type='optimization', record_id=18436938, cmiles='[H:22][c:1]1[c:2]([c:5]([c:9]2[c:8]([c:4]1[H:25])[c:6]([c:3]([c:7]([c:10]2/[C:14](=[N:19]/[N:20]([H:33])[c:13]3[n:17][c:12]([c:11]([n:16][n:18]3)[C:15]([H:30])([H:31])[H:32])[O:21][H:34])/[H:29])[H:28])[H:24])[H:27])[H:26])[H:23]', inchi_key='DTYIQBVCFUETEK-OPEFQRFINA-N'), OptimizationResult(type='optimization', record_id=18436939, cmiles='[H:22][c:1]1[c:2]([c:5]([c:9]2[c:8]([c:4]1[H:25])[c:6]([c:3]([c:7]([c:10]2/[C:14](=[N:19]/[N:20]([H:33])[c:13]3[n:17][c:12]([c:11]([n:16][n:18]3)[C:15]([H:30])([H:31])[H:32])[O:21][H:34])/[H:29])[H:28])[H:24])[H:27])[H:26])[H:23]', inchi_key='DTYIQBVCFUETEK-OPEFQRFINA-N'), OptimizationResult(type='optimization', record_id=18436940, cmiles='[H:22][c:1]1[c:2]([c:5]([c:9]2[c:8]([c:4]1[H:25])[c:6]([c:3]([c:7]([c:10]2/[C:14](=[N:19]/[N:20]([H:33])[c:13]3[n:17][c:12]([c:11]([n:16][n:18]3)[C:15]([H:30])([H:31])[H:32])[O:21][H:34])/[H:29])[H:28])[H:24])[H:27])[H:26])[H:23]', inchi_key='DTYIQBVCFUETEK-OPEFQRFINA-N'), OptimizationResult(type='optimization', record_id=18436981, cmiles='[H:22][c:1]1[c:2]([c:5]([c:9]2[c:8]([c:4]1[H:25])[c:6]([c:3]([c:7]([c:10]2/[C:14](=[N:19]/[N:20]([H:33])[c:13]3[n:17][c:12]([c:11]([n:16][n:18]3)[C:15]([H:30])([H:31])[H:32])[O:21][H:34])/[H:29])[H:28])[H:24])[H:27])[H:26])[H:23]', inchi_key='DTYIQBVCFUETEK-OPEFQRFINA-N'), OptimizationResult(type='optimization', record_id=18436982, cmiles='[H:22][c:1]1[c:2]([c:5]([c:9]2[c:8]([c:4]1[H:25])[c:6]([c:3]([c:7]([c:10]2/[C:14](=[N:19]/[N:20]([H:33])[c:13]3[n:17][c:12]([c:11]([n:16][n:18]3)[C:15]([H:30])([H:31])[H:32])[O:21][H:34])/[H:29])[H:28])[H:24])[H:27])[H:26])[H:23]', inchi_key='DTYIQBVCFUETEK-OPEFQRFINA-N'), OptimizationResult(type='optimization', record_id=18437038, cmiles='[H:13][c:1]1[c:2]([c:5]([c:6]([c:3]([c:4]1/[C:7](=[N:9]\\\\[O:10][H:19])/[C:8]([H:16])([H:17])[H:18])[H:15])[Cl:12])[Cl:11])[H:14]', inchi_key='LMETXBMWXOYVAN-WZUFQYTHNA-N'), OptimizationResult(type='optimization', record_id=18436983, cmiles='[H:22][c:1]1[c:2]([c:5]([c:9]2[c:8]([c:4]1[H:25])[c:6]([c:3]([c:7]([c:10]2/[C:14](=[N:19]/[N:20]([H:33])[c:13]3[n:17][c:12]([c:11]([n:16][n:18]3)[C:15]([H:30])([H:31])[H:32])[O:21][H:34])/[H:29])[H:28])[H:24])[H:27])[H:26])[H:23]', inchi_key='DTYIQBVCFUETEK-OPEFQRFINA-N'), OptimizationResult(type='optimization', record_id=18436984, cmiles='[H:22][c:1]1[c:2]([c:5]([c:9]2[c:8]([c:4]1[H:25])[c:6]([c:3]([c:7]([c:10]2/[C:14](=[N:19]/[N:20]([H:33])[c:13]3[n:17][c:12]([c:11]([n:16][n:18]3)[C:15]([H:30])([H:31])[H:32])[O:21][H:34])/[H:29])[H:28])[H:24])[H:27])[H:26])[H:23]', inchi_key='DTYIQBVCFUETEK-OPEFQRFINA-N'), OptimizationResult(type='optimization', record_id=18436985, cmiles='[H:22][c:1]1[c:2]([c:5]([c:9]2[c:8]([c:4]1[H:25])[c:6]([c:3]([c:7]([c:10]2/[C:14](=[N:19]/[N:20]([H:33])[c:13]3[n:17][c:12]([c:11]([n:16][n:18]3)[C:15]([H:30])([H:31])[H:32])[O:21][H:34])/[H:29])[H:28])[H:24])[H:27])[H:26])[H:23]', inchi_key='DTYIQBVCFUETEK-OPEFQRFINA-N'), OptimizationResult(type='optimization', record_id=18436986, cmiles='[H:22][c:1]1[c:2]([c:5]([c:9]2[c:8]([c:4]1[H:25])[c:6]([c:3]([c:7]([c:10]2/[C:14](=[N:19]/[N:20]([H:33])[c:13]3[n:17][c:12]([c:11]([n:16][n:18]3)[C:15]([H:30])([H:31])[H:32])[O:21][H:34])/[H:29])[H:28])[H:24])[H:27])[H:26])[H:23]', inchi_key='DTYIQBVCFUETEK-OPEFQRFINA-N'), OptimizationResult(type='optimization', record_id=18436987, cmiles='[H:13][c:1]1[c:2]([c:4]([c:5]([c:6]([c:3]1[H:15])[Cl:12])[O:11][H:22])[C@@:9]2([C:7]([C:8]([N:10]2[H:21])([H:18])[H:19])([H:16])[H:17])[H:20])[H:14]', inchi_key='JNCICMMNTSICJI-QMMMGPOBNA-N'), OptimizationResult(type='optimization', record_id=18436988, cmiles='[H:13][c:1]1[c:2]([c:4]([c:5]([c:6]([c:3]1[H:15])[Cl:12])[O:11][H:22])[C@@:9]2([C:7]([C:8]([N:10]2[H:21])([H:18])[H:19])([H:16])[H:17])[H:20])[H:14]', inchi_key='JNCICMMNTSICJI-QMMMGPOBNA-N'), OptimizationResult(type='optimization', record_id=18436989, cmiles='[H:15][c:1]1[c:2]([c:5]2[c:6]([c:4]([n:12]([c:8]2[c:7]([c:3]1[H:17])[C:10]([H:19])([H:20])[H:21])[H:22])[H:18])/[C:9](=[N:11]/[O:14][H:25])/[N:13]([H:23])[H:24])[H:16]', inchi_key='MIJSLUJEXXBJIR-YDBFLLBANA-N'), OptimizationResult(type='optimization', record_id=18437022, cmiles='[H:15][c:1]1[c:2]([c:5]2[c:6]([c:4]([n:12]([c:8]2[c:7]([c:3]1[H:17])[C:10]([H:19])([H:20])[H:21])[H:22])[H:18])/[C:9](=[N:11]/[O:14][H:25])/[N:13]([H:23])[H:24])[H:16]', inchi_key='MIJSLUJEXXBJIR-YDBFLLBANA-N'), OptimizationResult(type='optimization', record_id=18437023, cmiles='[H:20][c:1]1[c:2]([c:4]([c:9]([c:5]([c:3]1[H:22])[H:24])/[C:13](=[C:14](/[H:29])\\\\[S:17](=[O:15])(=[O:16])[c:10]2[c:6]([c:7]([c:11]([c:12]([c:8]2[H:27])[Cl:19])[Cl:18])[H:26])[H:25])/[H:28])[H:23])[H:21]', inchi_key='DORJFJJMBYRUAP-HJWRWDBZNA-N'), OptimizationResult(type='optimization', record_id=18437024, cmiles='[H:20][c:1]1[c:2]([c:4]([c:9]([c:5]([c:3]1[H:22])[H:24])/[C:13](=[C:14](/[H:29])\\\\[S:17](=[O:15])(=[O:16])[c:10]2[c:6]([c:7]([c:11]([c:12]([c:8]2[H:27])[Cl:19])[Cl:18])[H:26])[H:25])/[H:28])[H:23])[H:21]', inchi_key='DORJFJJMBYRUAP-HJWRWDBZNA-N'), OptimizationResult(type='optimization', record_id=18437025, cmiles='[H:20][c:1]1[c:2]([c:4]([c:9]([c:5]([c:3]1[H:22])[H:24])/[C:13](=[C:14](/[H:29])\\\\[S:17](=[O:15])(=[O:16])[c:10]2[c:6]([c:7]([c:11]([c:12]([c:8]2[H:27])[Cl:19])[Cl:18])[H:26])[H:25])/[H:28])[H:23])[H:21]', inchi_key='DORJFJJMBYRUAP-HJWRWDBZNA-N'), OptimizationResult(type='optimization', record_id=18437026, cmiles='[H:20][c:1]1[c:2]([c:4]([c:9]([c:5]([c:3]1[H:22])[H:24])/[C:13](=[C:14](/[H:29])\\\\[S:17](=[O:15])(=[O:16])[c:10]2[c:6]([c:7]([c:11]([c:12]([c:8]2[H:27])[Cl:19])[Cl:18])[H:26])[H:25])/[H:28])[H:23])[H:21]', inchi_key='DORJFJJMBYRUAP-HJWRWDBZNA-N'), OptimizationResult(type='optimization', record_id=18437027, cmiles='[H:20][c:1]1[c:2]([c:4]([c:9]([c:5]([c:3]1[H:22])[H:24])/[C:13](=[C:14](/[H:29])\\\\[S:17](=[O:15])(=[O:16])[c:10]2[c:6]([c:7]([c:11]([c:12]([c:8]2[H:27])[Cl:19])[Cl:18])[H:26])[H:25])/[H:28])[H:23])[H:21]', inchi_key='DORJFJJMBYRUAP-HJWRWDBZNA-N'), OptimizationResult(type='optimization', record_id=18437028, cmiles='[H:20][c:1]1[c:2]([c:4]([c:9]([c:5]([c:3]1[H:22])[H:24])/[C:13](=[C:14](/[H:29])\\\\[S:17](=[O:15])(=[O:16])[c:10]2[c:6]([c:7]([c:11]([c:12]([c:8]2[H:27])[Cl:19])[Cl:18])[H:26])[H:25])/[H:28])[H:23])[H:21]', inchi_key='DORJFJJMBYRUAP-HJWRWDBZNA-N'), OptimizationResult(type='optimization', record_id=18437040, cmiles='[H:14][c:1]1[c:3]([c:6]([c:5]([c:2]([c:4]1[Cl:11])[H:15])[Cl:12])[Cl:13])[C@:9]2([C:7]([C:8]([N:10]2[H:21])([H:18])[H:19])([H:16])[H:17])[H:20]', inchi_key='MGLJOZGMHGICQD-MRVPVSSYNA-N'), OptimizationResult(type='optimization', record_id=18437041, cmiles='[H:14][c:1]1[c:3]([c:6]([c:5]([c:2]([c:4]1[Cl:11])[H:15])[Cl:12])[Cl:13])[C@:9]2([C:7]([C:8]([N:10]2[H:21])([H:18])[H:19])([H:16])[H:17])[H:20]', inchi_key='MGLJOZGMHGICQD-MRVPVSSYNA-N'), OptimizationResult(type='optimization', record_id=18437042, cmiles='[H:24][c:1]1[c:2]([c:8]([c:3]([c:5]2[c:6]1[n:18][c:9]([c:4]([c:7]2[O:22][H:43])[H:27])[C:17]([H:41])([H:42])[N:20]3[C:12]([C:16]([C:13]3([H:34])[H:35])([H:40])[N:19]4[C:10]([C:14]([O:21][C:15]([C:11]4([H:30])[H:31])([H:38])[H:39])([H:36])[H:37])([H:28])[H:29])([H:32])[H:33])[H:26])[F:23])[H:25]', inchi_key='ANJWYEGMSWEJCC-QWOVJGMINA-N'), OptimizationResult(type='optimization', record_id=18437043, cmiles='[H:24][c:1]1[c:2]([c:8]([c:3]([c:5]2[c:6]1[n:18][c:9]([c:4]([c:7]2[O:22][H:43])[H:27])[C:17]([H:41])([H:42])[N:20]3[C:12]([C:16]([C:13]3([H:34])[H:35])([H:40])[N:19]4[C:10]([C:14]([O:21][C:15]([C:11]4([H:30])[H:31])([H:38])[H:39])([H:36])[H:37])([H:28])[H:29])([H:32])[H:33])[H:26])[F:23])[H:25]', inchi_key='ANJWYEGMSWEJCC-QWOVJGMINA-N'), OptimizationResult(type='optimization', record_id=18437044, cmiles='[H:24][c:1]1[c:2]([c:8]([c:3]([c:5]2[c:6]1[n:18][c:9]([c:4]([c:7]2[O:22][H:43])[H:27])[C:17]([H:41])([H:42])[N:20]3[C:12]([C:16]([C:13]3([H:34])[H:35])([H:40])[N:19]4[C:10]([C:14]([O:21][C:15]([C:11]4([H:30])[H:31])([H:38])[H:39])([H:36])[H:37])([H:28])[H:29])([H:32])[H:33])[H:26])[F:23])[H:25]', inchi_key='ANJWYEGMSWEJCC-QWOVJGMINA-N'), OptimizationResult(type='optimization', record_id=18437045, cmiles='[H:24][c:1]1[c:2]([c:8]([c:3]([c:5]2[c:6]1[n:18][c:9]([c:4]([c:7]2[O:22][H:43])[H:27])[C:17]([H:41])([H:42])[N:20]3[C:12]([C:16]([C:13]3([H:34])[H:35])([H:40])[N:19]4[C:10]([C:14]([O:21][C:15]([C:11]4([H:30])[H:31])([H:38])[H:39])([H:36])[H:37])([H:28])[H:29])([H:32])[H:33])[H:26])[F:23])[H:25]', inchi_key='ANJWYEGMSWEJCC-QWOVJGMINA-N'), OptimizationResult(type='optimization', record_id=18437046, cmiles='[H:24][c:1]1[c:2]([c:8]([c:3]([c:5]2[c:6]1[n:18][c:9]([c:4]([c:7]2[O:22][H:43])[H:27])[C:17]([H:41])([H:42])[N:20]3[C:12]([C:16]([C:13]3([H:34])[H:35])([H:40])[N:19]4[C:10]([C:14]([O:21][C:15]([C:11]4([H:30])[H:31])([H:38])[H:39])([H:36])[H:37])([H:28])[H:29])([H:32])[H:33])[H:26])[F:23])[H:25]', inchi_key='ANJWYEGMSWEJCC-QWOVJGMINA-N'), OptimizationResult(type='optimization', record_id=18437047, cmiles='[H:24][c:1]1[c:2]([c:8]([c:3]([c:5]2[c:6]1[n:18][c:9]([c:4]([c:7]2[O:22][H:43])[H:27])[C:17]([H:41])([H:42])[N:20]3[C:12]([C:16]([C:13]3([H:34])[H:35])([H:40])[N:19]4[C:10]([C:14]([O:21][C:15]([C:11]4([H:30])[H:31])([H:38])[H:39])([H:36])[H:37])([H:28])[H:29])([H:32])[H:33])[H:26])[F:23])[H:25]', inchi_key='ANJWYEGMSWEJCC-QWOVJGMINA-N'), OptimizationResult(type='optimization', record_id=18437048, cmiles='[H:24][c:1]1[c:2]([c:8]([c:3]([c:5]2[c:6]1[n:18][c:9]([c:4]([c:7]2[O:22][H:43])[H:27])[C:17]([H:41])([H:42])[N:20]3[C:12]([C:16]([C:13]3([H:34])[H:35])([H:40])[N:19]4[C:10]([C:14]([O:21][C:15]([C:11]4([H:30])[H:31])([H:38])[H:39])([H:36])[H:37])([H:28])[H:29])([H:32])[H:33])[H:26])[F:23])[H:25]', inchi_key='ANJWYEGMSWEJCC-QWOVJGMINA-N'), OptimizationResult(type='optimization', record_id=18437049, cmiles='[H:24][c:1]1[c:2]([c:8]([c:3]([c:5]2[c:6]1[n:18][c:9]([c:4]([c:7]2[O:22][H:43])[H:27])[C:17]([H:41])([H:42])[N:20]3[C:12]([C:16]([C:13]3([H:34])[H:35])([H:40])[N:19]4[C:10]([C:14]([O:21][C:15]([C:11]4([H:30])[H:31])([H:38])[H:39])([H:36])[H:37])([H:28])[H:29])([H:32])[H:33])[H:26])[F:23])[H:25]', inchi_key='ANJWYEGMSWEJCC-QWOVJGMINA-N'), OptimizationResult(type='optimization', record_id=18437050, cmiles='[H:24][c:1]1[c:2]([c:8]([c:3]([c:5]2[c:6]1[n:18][c:9]([c:4]([c:7]2[O:22][H:43])[H:27])[C:17]([H:41])([H:42])[N:20]3[C:12]([C:16]([C:13]3([H:34])[H:35])([H:40])[N:19]4[C:10]([C:14]([O:21][C:15]([C:11]4([H:30])[H:31])([H:38])[H:39])([H:36])[H:37])([H:28])[H:29])([H:32])[H:33])[H:26])[F:23])[H:25]', inchi_key='ANJWYEGMSWEJCC-QWOVJGMINA-N'), OptimizationResult(type='optimization', record_id=18437134, cmiles='[H:16][C:2]1([C:3]([C:10]1([H:32])[C:12]([H:33])([H:34])[C:1](=[O:14])[N:13]2[C:6]([C:4]([C:11]3([C:5]([C:7]2([H:26])[H:27])([H:22])[H:23])[C:8]([O:15][C:9]3([H:30])[H:31])([H:28])[H:29])([H:20])[H:21])([H:24])[H:25])([H:18])[H:19])[H:17]', inchi_key='BLNCDPALJKNLFX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437051, cmiles='[H:24][c:1]1[c:2]([c:8]([c:3]([c:5]2[c:6]1[n:18][c:9]([c:4]([c:7]2[O:22][H:43])[H:27])[C:17]([H:41])([H:42])[N:20]3[C:12]([C:16]([C:13]3([H:34])[H:35])([H:40])[N:19]4[C:10]([C:14]([O:21][C:15]([C:11]4([H:30])[H:31])([H:38])[H:39])([H:36])[H:37])([H:28])[H:29])([H:32])[H:33])[H:26])[F:23])[H:25]', inchi_key='ANJWYEGMSWEJCC-QWOVJGMINA-N'), OptimizationResult(type='optimization', record_id=18437052, cmiles='[H:24][c:1]1[c:2]([c:8]([c:3]([c:5]2[c:6]1[n:18][c:9]([c:4]([c:7]2[O:22][H:43])[H:27])[C:17]([H:41])([H:42])[N:20]3[C:12]([C:16]([C:13]3([H:34])[H:35])([H:40])[N:19]4[C:10]([C:14]([O:21][C:15]([C:11]4([H:30])[H:31])([H:38])[H:39])([H:36])[H:37])([H:28])[H:29])([H:32])[H:33])[H:26])[F:23])[H:25]', inchi_key='ANJWYEGMSWEJCC-QWOVJGMINA-N'), OptimizationResult(type='optimization', record_id=18437053, cmiles='[H:13][C:1]1([C:3]([N:9]([C:4]([C:2]([C:7]1([H:25])[N:10]2[C:5]([C:8]([C:6]2([H:23])[H:24])([F:11])[F:12])([H:21])[H:22])([H:15])[H:16])([H:19])[H:20])[H:26])([H:17])[H:18])[H:14]', inchi_key='NMSGIIPUOLDNTO-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437054, cmiles='[H:14][c:1]1[c:2]([c:5]([c:6]([c:3]([c:4]1[F:11])[C@@:9]2([C:7]([C:8]([N:10]2[H:21])([H:18])[H:19])([H:16])[H:17])[H:20])[F:13])[F:12])[H:15]', inchi_key='UNDSWNGCHFTYSL-ZETCQYMHNA-N'), OptimizationResult(type='optimization', record_id=18437055, cmiles='[H:14][c:1]1[c:2]([c:5]([c:6]([c:3]([c:4]1[F:11])[C@@:9]2([C:7]([C:8]([N:10]2[H:21])([H:18])[H:19])([H:16])[H:17])[H:20])[F:13])[F:12])[H:15]', inchi_key='UNDSWNGCHFTYSL-ZETCQYMHNA-N'), OptimizationResult(type='optimization', record_id=18437056, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437135, cmiles='[H:10][C:1]1([C:5]([C:2]([N:7]1[H:20])([H:12])[H:13])([H:18])[N:8]2[C:3]([C:6]([C:4]2([H:16])[H:17])([H:19])[F:9])([H:14])[H:15])[H:11]', inchi_key='GOHCCEMRDKHTIF-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437057, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437058, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437059, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437060, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437061, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437062, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437063, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437064, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437065, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437066, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437067, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437068, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437069, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437070, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437071, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437082, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437083, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437084, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437085, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437086, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437087, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437088, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437089, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437090, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437091, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437092, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437093, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437094, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437095, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437096, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437097, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437098, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437099, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437100, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437101, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437126, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437127, cmiles='[H:24][c:1]1[c:3]([c:9]2[c:11]([c:13]([c:5]1[H:28])[F:23])[n:20][c:14]([c:6]([c:12]2[O:22][H:39])[H:29])[C:18]([H:37])([H:38])[N:21]3[C:15]([C:17]([C:16]3([H:34])[H:35])([H:36])[c:10]4[c:4]([c:2]([c:7]([n:19][c:8]4[H:31])[H:30])[H:25])[H:27])([H:32])[H:33])[H:26]', inchi_key='QAOYHRVEVQPVAY-MPIMZMORNA-N'), OptimizationResult(type='optimization', record_id=18437128, cmiles='[H:10][c:1]1[c:2]([n:8]([c:3]([n:7]1)[H:12])[C:6]2([C:4]([N:9]([C:5]2([H:15])[H:16])[H:18])([H:13])[H:14])[H:17])[H:11]', inchi_key='VEMKUJOKEUNKTH-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437129, cmiles='[H:12][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:14])[I:11])[H:15])[C@@:9]2([C:7]([C:8]([N:10]2[H:21])([H:18])[H:19])([H:16])[H:17])[H:20])[H:13]', inchi_key='WMRFCADQXFCHND-VIFPVBQENA-N'), OptimizationResult(type='optimization', record_id=18437130, cmiles='[H:12][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:14])[I:11])[H:15])[C@@:9]2([C:7]([C:8]([N:10]2[H:21])([H:18])[H:19])([H:16])[H:17])[H:20])[H:13]', inchi_key='WMRFCADQXFCHND-VIFPVBQENA-N'), OptimizationResult(type='optimization', record_id=18437131, cmiles='[H:16][C:2]1([C:3]([C:10]1([H:32])[C:12]([H:33])([H:34])[C:1](=[O:14])[N:13]2[C:6]([C:4]([C:11]3([C:5]([C:7]2([H:26])[H:27])([H:22])[H:23])[C:8]([O:15][C:9]3([H:30])[H:31])([H:28])[H:29])([H:20])[H:21])([H:24])[H:25])([H:18])[H:19])[H:17]', inchi_key='BLNCDPALJKNLFX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437132, cmiles='[H:16][C:2]1([C:3]([C:10]1([H:32])[C:12]([H:33])([H:34])[C:1](=[O:14])[N:13]2[C:6]([C:4]([C:11]3([C:5]([C:7]2([H:26])[H:27])([H:22])[H:23])[C:8]([O:15][C:9]3([H:30])[H:31])([H:28])[H:29])([H:20])[H:21])([H:24])[H:25])([H:18])[H:19])[H:17]', inchi_key='BLNCDPALJKNLFX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437133, cmiles='[H:16][C:2]1([C:3]([C:10]1([H:32])[C:12]([H:33])([H:34])[C:1](=[O:14])[N:13]2[C:6]([C:4]([C:11]3([C:5]([C:7]2([H:26])[H:27])([H:22])[H:23])[C:8]([O:15][C:9]3([H:30])[H:31])([H:28])[H:29])([H:20])[H:21])([H:24])[H:25])([H:18])[H:19])[H:17]', inchi_key='BLNCDPALJKNLFX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437136, cmiles='[H:15][C:2]1([C:3]([C:7]2([C:4]([N:11]([C:5]2([H:21])[H:22])[C:10]([H:31])([H:32])[C:1](=[O:13])[N:12]([C:8]([H:25])([H:26])[H:27])[C:9]([H:28])([H:29])[H:30])([H:19])[H:20])[O:14][C:6]1([H:23])[H:24])([H:17])[H:18])[H:16]', inchi_key='XOEKARAHTORASC-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437137, cmiles='[H:15][C:2]1([C:3]([C:7]2([C:4]([N:11]([C:5]2([H:21])[H:22])[C:10]([H:31])([H:32])[C:1](=[O:13])[N:12]([C:8]([H:25])([H:26])[H:27])[C:9]([H:28])([H:29])[H:30])([H:19])[H:20])[O:14][C:6]1([H:23])[H:24])([H:17])[H:18])[H:16]', inchi_key='XOEKARAHTORASC-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437138, cmiles='[H:15][C:2]1([C:3]([C:7]2([C:4]([N:11]([C:5]2([H:21])[H:22])[C:10]([H:31])([H:32])[C:1](=[O:13])[N:12]([C:8]([H:25])([H:26])[H:27])[C:9]([H:28])([H:29])[H:30])([H:19])[H:20])[O:14][C:6]1([H:23])[H:24])([H:17])[H:18])[H:16]', inchi_key='XOEKARAHTORASC-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437139, cmiles='[H:15][C:2]1([C:3]([C:7]2([C:4]([N:11]([C:5]2([H:21])[H:22])[C:10]([H:31])([H:32])[C:1](=[O:13])[N:12]([C:8]([H:25])([H:26])[H:27])[C:9]([H:28])([H:29])[H:30])([H:19])[H:20])[O:14][C:6]1([H:23])[H:24])([H:17])[H:18])[H:16]', inchi_key='XOEKARAHTORASC-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437140, cmiles='[H:15][C:2]1([C:3]([C:7]2([C:4]([N:11]([C:5]2([H:21])[H:22])[C:10]([H:31])([H:32])[C:1](=[O:13])[N:12]([C:8]([H:25])([H:26])[H:27])[C:9]([H:28])([H:29])[H:30])([H:19])[H:20])[O:14][C:6]1([H:23])[H:24])([H:17])[H:18])[H:16]', inchi_key='XOEKARAHTORASC-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437141, cmiles='[H:15][C:2]1([C:3]([C:7]2([C:4]([N:11]([C:5]2([H:21])[H:22])[C:10]([H:31])([H:32])[C:1](=[O:13])[N:12]([C:8]([H:25])([H:26])[H:27])[C:9]([H:28])([H:29])[H:30])([H:19])[H:20])[O:14][C:6]1([H:23])[H:24])([H:17])[H:18])[H:16]', inchi_key='XOEKARAHTORASC-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437167, cmiles='[H:15][C:2]1([C:3]([C:7]2([C:4]([N:11]([C:5]2([H:21])[H:22])[C:10]([H:31])([H:32])[C:1](=[O:13])[N:12]([C:8]([H:25])([H:26])[H:27])[C:9]([H:28])([H:29])[H:30])([H:19])[H:20])[O:14][C:6]1([H:23])[H:24])([H:17])[H:18])[H:16]', inchi_key='XOEKARAHTORASC-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437206, cmiles='[H:15][C:2]1([C:3]([C:7]2([C:4]([N:11]([C:5]2([H:21])[H:22])[C:10]([H:31])([H:32])[C:1](=[O:13])[N:12]([C:8]([H:25])([H:26])[H:27])[C:9]([H:28])([H:29])[H:30])([H:19])[H:20])[O:14][C:6]1([H:23])[H:24])([H:17])[H:18])[H:16]', inchi_key='XOEKARAHTORASC-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437207, cmiles='[H:14][c:1]1[c:2]([c:4]([o:12][c:3]1[C@:8]2([C:7]([O:13][C:6]([C:5]([N:11]2[H:28])([H:15])[H:16])([H:17])[H:18])([H:19])[H:20])[H:21])[C:10]([H:25])([H:26])[H:27])[C:9]([H:22])([H:23])[H:24]', inchi_key='KDVIAPXOXUGEND-SECBINFHNA-N'), OptimizationResult(type='optimization', record_id=18437208, cmiles='[H:14][c:1]1[c:2]([c:4]([o:12][c:3]1[C@:8]2([C:7]([O:13][C:6]([C:5]([N:11]2[H:28])([H:15])[H:16])([H:17])[H:18])([H:19])[H:20])[H:21])[C:10]([H:25])([H:26])[H:27])[C:9]([H:22])([H:23])[H:24]', inchi_key='KDVIAPXOXUGEND-SECBINFHNA-N'), OptimizationResult(type='optimization', record_id=18437209, cmiles='[H:14][c:1]1[c:2]([c:4]([o:12][c:3]1[C@:8]2([C:7]([O:13][C:6]([C:5]([N:11]2[H:28])([H:15])[H:16])([H:17])[H:18])([H:19])[H:20])[H:21])[C:10]([H:25])([H:26])[H:27])[C:9]([H:22])([H:23])[H:24]', inchi_key='KDVIAPXOXUGEND-SECBINFHNA-N'), OptimizationResult(type='optimization', record_id=18437210, cmiles='[H:14][c:1]1[c:2]([c:4]([o:12][c:3]1[C@:8]2([C:7]([O:13][C:6]([C:5]([N:11]2[H:28])([H:15])[H:16])([H:17])[H:18])([H:19])[H:20])[H:21])[C:10]([H:25])([H:26])[H:27])[C:9]([H:22])([H:23])[H:24]', inchi_key='KDVIAPXOXUGEND-SECBINFHNA-N'), OptimizationResult(type='optimization', record_id=18437211, cmiles='[H:16][c:1]1[c:2]([c:4]([s:14][c:3]1[H:18])/[C:7](=[N:10]/[N:13]([H:22])[c:5]2[n:8][n:9][c:6]([n:11]2[N:12]([H:20])[H:21])[S:15][H:23])/[H:19])[H:17]', inchi_key='VXPKITKTEJYPNZ-UOWSRKGZNA-N'), OptimizationResult(type='optimization', record_id=18437212, cmiles='[H:16][c:1]1[c:2]([c:4]([s:14][c:3]1[H:18])/[C:7](=[N:10]/[N:13]([H:22])[c:5]2[n:8][n:9][c:6]([n:11]2[N:12]([H:20])[H:21])[S:15][H:23])/[H:19])[H:17]', inchi_key='VXPKITKTEJYPNZ-UOWSRKGZNA-N'), OptimizationResult(type='optimization', record_id=18437213, cmiles='[H:16][c:1]1[c:2]([c:4]([s:14][c:3]1[H:18])/[C:7](=[N:10]/[N:13]([H:22])[c:5]2[n:8][n:9][c:6]([n:11]2[N:12]([H:20])[H:21])[S:15][H:23])/[H:19])[H:17]', inchi_key='VXPKITKTEJYPNZ-UOWSRKGZNA-N'), OptimizationResult(type='optimization', record_id=18437214, cmiles='[H:16][c:1]1[c:2]([c:4]([s:14][c:3]1[H:18])/[C:7](=[N:10]/[N:13]([H:22])[c:5]2[n:8][n:9][c:6]([n:11]2[N:12]([H:20])[H:21])[S:15][H:23])/[H:19])[H:17]', inchi_key='VXPKITKTEJYPNZ-UOWSRKGZNA-N'), OptimizationResult(type='optimization', record_id=18437215, cmiles='[H:16][c:1]1[c:2]([c:4]([s:14][c:3]1[H:18])/[C:7](=[N:10]/[N:13]([H:22])[c:5]2[n:8][n:9][c:6]([n:11]2[N:12]([H:20])[H:21])[S:15][H:23])/[H:19])[H:17]', inchi_key='VXPKITKTEJYPNZ-UOWSRKGZNA-N'), OptimizationResult(type='optimization', record_id=18437216, cmiles='[H:16][c:1]1[c:2]([c:4]([s:14][c:3]1[H:18])/[C:7](=[N:10]/[N:13]([H:22])[c:5]2[n:8][n:9][c:6]([n:11]2[N:12]([H:20])[H:21])[S:15][H:23])/[H:19])[H:17]', inchi_key='VXPKITKTEJYPNZ-UOWSRKGZNA-N'), OptimizationResult(type='optimization', record_id=18437217, cmiles='[H:16][c:1]1[c:2]([c:4]([s:14][c:3]1[H:18])/[C:7](=[N:10]/[N:13]([H:22])[c:5]2[n:8][n:9][c:6]([n:11]2[N:12]([H:20])[H:21])[S:15][H:23])/[H:19])[H:17]', inchi_key='VXPKITKTEJYPNZ-UOWSRKGZNA-N'), OptimizationResult(type='optimization', record_id=18437218, cmiles='[H:16][c:1]1[c:2]([c:4]([s:14][c:3]1[H:18])/[C:7](=[N:10]/[N:13]([H:22])[c:5]2[n:8][n:9][c:6]([n:11]2[N:12]([H:20])[H:21])[S:15][H:23])/[H:19])[H:17]', inchi_key='VXPKITKTEJYPNZ-UOWSRKGZNA-N'), OptimizationResult(type='optimization', record_id=18437219, cmiles='[H:16][c:1]1[c:2]([c:4]([s:14][c:3]1[H:18])/[C:7](=[N:10]/[N:13]([H:22])[c:5]2[n:8][n:9][c:6]([n:11]2[N:12]([H:20])[H:21])[S:15][H:23])/[H:19])[H:17]', inchi_key='VXPKITKTEJYPNZ-UOWSRKGZNA-N'), OptimizationResult(type='optimization', record_id=18437220, cmiles='[H:16][c:1]1[c:2]([c:4]([s:14][c:3]1[H:18])/[C:7](=[N:10]/[N:13]([H:22])[c:5]2[n:8][n:9][c:6]([n:11]2[N:12]([H:20])[H:21])[S:15][H:23])/[H:19])[H:17]', inchi_key='VXPKITKTEJYPNZ-UOWSRKGZNA-N'), OptimizationResult(type='optimization', record_id=18437221, cmiles='[H:16][c:1]1[c:2]([c:4]([s:14][c:3]1[H:18])/[C:7](=[N:10]/[N:13]([H:22])[c:5]2[n:8][n:9][c:6]([n:11]2[N:12]([H:20])[H:21])[S:15][H:23])/[H:19])[H:17]', inchi_key='VXPKITKTEJYPNZ-UOWSRKGZNA-N'), OptimizationResult(type='optimization', record_id=18437222, cmiles='[H:16][c:1]1[c:2]([c:4]([s:14][c:3]1[H:18])/[C:7](=[N:10]/[N:13]([H:22])[c:5]2[n:8][n:9][c:6]([n:11]2[N:12]([H:20])[H:21])[S:15][H:23])/[H:19])[H:17]', inchi_key='VXPKITKTEJYPNZ-UOWSRKGZNA-N'), OptimizationResult(type='optimization', record_id=18437223, cmiles='[H:16][c:1]1[c:2]([c:4]([s:14][c:3]1[H:18])/[C:7](=[N:10]/[N:13]([H:22])[c:5]2[n:8][n:9][c:6]([n:11]2[N:12]([H:20])[H:21])[S:15][H:23])/[H:19])[H:17]', inchi_key='VXPKITKTEJYPNZ-UOWSRKGZNA-N'), OptimizationResult(type='optimization', record_id=18437224, cmiles='[H:13][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[N:8]([H:18])[N:7]([H:16])[H:17])[N+:9](=[O:11])[O-:10])[H:15])[Cl:12])[H:14]', inchi_key='HMLXAWGHSCTGQJ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437225, cmiles='[H:11][c:1]1[c:2]([c:4]([n:9]([c:3]1[H:13])[H:20])[C@:8]([H:19])([C:7]2([C:5]([C:6]2([H:16])[H:17])([H:14])[H:15])[H:18])[N:10]([H:21])[H:22])[H:12]', inchi_key='OREYKKYUIVFSPB-QMMMGPOBNA-N'), OptimizationResult(type='optimization', record_id=18437226, cmiles='[H:11][c:1]1[c:2]([c:4]([n:9]([c:3]1[H:13])[H:20])[C@:8]([H:19])([C:7]2([C:5]([C:6]2([H:16])[H:17])([H:14])[H:15])[H:18])[N:10]([H:21])[H:22])[H:12]', inchi_key='OREYKKYUIVFSPB-QMMMGPOBNA-N'), OptimizationResult(type='optimization', record_id=18437227, cmiles='[H:13][c:1]1[c:2]([c:4]([s:11][c:3]1[C:8]([H:23])([H:24])[N:10]([H:26])[C:9]([H:25])([C:6]([H:17])([H:18])[H:19])[C:7]([H:20])([H:21])[H:22])[C:5]([H:14])([H:15])[H:16])[Br:12]', inchi_key='FIIDQDRVAAZYHI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437228, cmiles='[H:13][c:1]1[c:2]([c:4]([s:11][c:3]1[C:8]([H:23])([H:24])[N:10]([H:26])[C:9]([H:25])([C:6]([H:17])([H:18])[H:19])[C:7]([H:20])([H:21])[H:22])[C:5]([H:14])([H:15])[H:16])[Br:12]', inchi_key='FIIDQDRVAAZYHI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437229, cmiles='[H:13][c:1]1[c:2]([c:4]([s:11][c:3]1[C:8]([H:23])([H:24])[N:10]([H:26])[C:9]([H:25])([C:6]([H:17])([H:18])[H:19])[C:7]([H:20])([H:21])[H:22])[C:5]([H:14])([H:15])[H:16])[Br:12]', inchi_key='FIIDQDRVAAZYHI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437230, cmiles='[H:13][c:1]1[c:2]([c:4]([s:11][c:3]1[C:8]([H:23])([H:24])[N:10]([H:26])[C:9]([H:25])([C:6]([H:17])([H:18])[H:19])[C:7]([H:20])([H:21])[H:22])[C:5]([H:14])([H:15])[H:16])[Br:12]', inchi_key='FIIDQDRVAAZYHI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437231, cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSNA-N'), OptimizationResult(type='optimization', record_id=18437232, cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSNA-N'), OptimizationResult(type='optimization', record_id=18437233, cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSNA-N'), OptimizationResult(type='optimization', record_id=18437234, cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSNA-N'), OptimizationResult(type='optimization', record_id=18437235, cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSNA-N'), OptimizationResult(type='optimization', record_id=18437236, cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSNA-N'), OptimizationResult(type='optimization', record_id=18437237, cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSNA-N'), OptimizationResult(type='optimization', record_id=18437238, cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSNA-N'), OptimizationResult(type='optimization', record_id=18437239, cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSNA-N'), OptimizationResult(type='optimization', record_id=18437343, cmiles='[H:17][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:15])[Cl:16])[C:5](=[O:10])[N:9]2[C:7]([C:6]([C:8]([S:14]2(=[O:11])=[O:12])([H:22])[H:23])([H:18])[H:19])([H:20])[H:21]', inchi_key='XSKJDLFMMYGXFD-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437240, cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSNA-N'), OptimizationResult(type='optimization', record_id=18437241, cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSNA-N'), OptimizationResult(type='optimization', record_id=18437242, cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSNA-N'), OptimizationResult(type='optimization', record_id=18437243, cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSNA-N'), OptimizationResult(type='optimization', record_id=18437244, cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSNA-N'), OptimizationResult(type='optimization', record_id=18437344, cmiles='[H:17][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:15])[Cl:16])[C:5](=[O:10])[N:9]2[C:7]([C:6]([C:8]([S:14]2(=[O:11])=[O:12])([H:22])[H:23])([H:18])[H:19])([H:20])[H:21]', inchi_key='XSKJDLFMMYGXFD-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437245, cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSNA-N'), OptimizationResult(type='optimization', record_id=18437246, cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSNA-N'), OptimizationResult(type='optimization', record_id=18437247, cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSNA-N'), OptimizationResult(type='optimization', record_id=18437268, cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSNA-N'), OptimizationResult(type='optimization', record_id=18437269, cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSNA-N'), OptimizationResult(type='optimization', record_id=18437345, cmiles='[H:17][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:15])[Cl:16])[C:5](=[O:10])[N:9]2[C:7]([C:6]([C:8]([S:14]2(=[O:11])=[O:12])([H:22])[H:23])([H:18])[H:19])([H:20])[H:21]', inchi_key='XSKJDLFMMYGXFD-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437270, cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSNA-N'), OptimizationResult(type='optimization', record_id=18437271, cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSNA-N'), OptimizationResult(type='optimization', record_id=18437272, cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSNA-N'), OptimizationResult(type='optimization', record_id=18437273, cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSNA-N'), OptimizationResult(type='optimization', record_id=18437274, cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSNA-N'), OptimizationResult(type='optimization', record_id=18437386, cmiles='[H:15][c:2]1[c:3]([c:6]([c:4]([c:7]([c:5]1[C:1]#[N:9])[N+:10](=[O:13])[O-:11])[H:17])[C:8](=[O:12])[O:14][H:18])[H:16]', inchi_key='JVPRJKPSKHSUDO-WXRBYKJCNA-N'), OptimizationResult(type='optimization', record_id=18437275, cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSNA-N'), OptimizationResult(type='optimization', record_id=18437276, cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSNA-N'), OptimizationResult(type='optimization', record_id=18437277, cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSNA-N'), OptimizationResult(type='optimization', record_id=18437278, cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSNA-N'), OptimizationResult(type='optimization', record_id=18437279, cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSNA-N'), OptimizationResult(type='optimization', record_id=18437387, cmiles='[H:15][c:2]1[c:3]([c:6]([c:4]([c:7]([c:5]1[C:1]#[N:9])[N+:10](=[O:13])[O-:11])[H:17])[C:8](=[O:12])[O:14][H:18])[H:16]', inchi_key='JVPRJKPSKHSUDO-WXRBYKJCNA-N'), OptimizationResult(type='optimization', record_id=18437291, cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSNA-N'), OptimizationResult(type='optimization', record_id=18437292, cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSNA-N'), OptimizationResult(type='optimization', record_id=18437293, cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSNA-N'), OptimizationResult(type='optimization', record_id=18437294, cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSNA-N'), OptimizationResult(type='optimization', record_id=18437295, cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSNA-N'), OptimizationResult(type='optimization', record_id=18437474, cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJINA-N'), OptimizationResult(type='optimization', record_id=18437296, cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSNA-N'), OptimizationResult(type='optimization', record_id=18437297, cmiles='[H:22][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:24])[H:26])[C:15]([H:39])([H:40])[C:7](=[O:18])[N:17]2[C:10]([C:8]([C@:13]3([C@@:14]([C:9]([C:11]2([H:33])[H:34])([H:29])[H:30])([S:21](=[O:19])(=[O:20])[N:16]([C:12]3([H:35])[H:36])[H:41])[H:38])[H:37])([H:27])[H:28])([H:31])[H:32])[H:25])[H:23]', inchi_key='ZKMJDURMGPNMRX-ZIAGYGMSNA-N'), OptimizationResult(type='optimization', record_id=18437298, cmiles='[H:13][c:1]1[c:3]([c:2]([c:6]([c:4]([c:5]1[O:11][C:8]([H:18])([H:19])[H:20])[C:7]([H:15])([H:16])[H:17])[F:12])[H:14])[C:9]([H:21])([H:22])[N:10]([H:23])[H:24]', inchi_key='UQBKVZYULGGXHJ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437339, cmiles='[H:13][c:1]1[c:3]([c:2]([c:6]([c:4]([c:5]1[O:11][C:8]([H:18])([H:19])[H:20])[C:7]([H:15])([H:16])[H:17])[F:12])[H:14])[C:9]([H:21])([H:22])[N:10]([H:23])[H:24]', inchi_key='UQBKVZYULGGXHJ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437340, cmiles='[H:13][c:1]1[c:4]([c:2]([n:9][c:3]([c:5]1[Br:12])[H:15])[H:14])[C:6](=[O:11])[N:10]([H:21])[C:8]([H:19])([H:20])[C:7]([H:16])([H:17])[H:18]', inchi_key='LBNZQARQDQMTGO-WXRBYKJCNA-N'), OptimizationResult(type='optimization', record_id=18437341, cmiles='[H:13][c:1]1[c:4]([c:2]([n:9][c:3]([c:5]1[Br:12])[H:15])[H:14])[C:6](=[O:11])[N:10]([H:21])[C:8]([H:19])([H:20])[C:7]([H:16])([H:17])[H:18]', inchi_key='LBNZQARQDQMTGO-WXRBYKJCNA-N'), OptimizationResult(type='optimization', record_id=18437342, cmiles='[H:17][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:15])[Cl:16])[C:5](=[O:10])[N:9]2[C:7]([C:6]([C:8]([S:14]2(=[O:11])=[O:12])([H:22])[H:23])([H:18])[H:19])([H:20])[H:21]', inchi_key='XSKJDLFMMYGXFD-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437346, cmiles='[H:23][c:2]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:26])[H:30])/[C:16](=[C:17](/[C:1]#[N:19])\\\\[c:15]2[n:20][c:14]([n:21][o:22]2)[c:11]3[c:7]([c:3]([c:6]([c:10]([c:13]3[C:18]([H:33])([H:34])[H:35])[H:31])[H:27])[H:24])[H:28])/[H:32])[H:29])[H:25]', inchi_key='OCRARNMDEABFSL-PTNGSMBKNA-N'), OptimizationResult(type='optimization', record_id=18437347, cmiles='[H:23][c:2]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:26])[H:30])/[C:16](=[C:17](/[C:1]#[N:19])\\\\[c:15]2[n:20][c:14]([n:21][o:22]2)[c:11]3[c:7]([c:3]([c:6]([c:10]([c:13]3[C:18]([H:33])([H:34])[H:35])[H:31])[H:27])[H:24])[H:28])/[H:32])[H:29])[H:25]', inchi_key='OCRARNMDEABFSL-PTNGSMBKNA-N'), OptimizationResult(type='optimization', record_id=18437348, cmiles='[H:23][c:2]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:26])[H:30])/[C:16](=[C:17](/[C:1]#[N:19])\\\\[c:15]2[n:20][c:14]([n:21][o:22]2)[c:11]3[c:7]([c:3]([c:6]([c:10]([c:13]3[C:18]([H:33])([H:34])[H:35])[H:31])[H:27])[H:24])[H:28])/[H:32])[H:29])[H:25]', inchi_key='OCRARNMDEABFSL-PTNGSMBKNA-N'), OptimizationResult(type='optimization', record_id=18437349, cmiles='[H:23][c:2]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:26])[H:30])/[C:16](=[C:17](/[C:1]#[N:19])\\\\[c:15]2[n:20][c:14]([n:21][o:22]2)[c:11]3[c:7]([c:3]([c:6]([c:10]([c:13]3[C:18]([H:33])([H:34])[H:35])[H:31])[H:27])[H:24])[H:28])/[H:32])[H:29])[H:25]', inchi_key='OCRARNMDEABFSL-PTNGSMBKNA-N'), OptimizationResult(type='optimization', record_id=18437350, cmiles='[H:23][c:2]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:26])[H:30])/[C:16](=[C:17](/[C:1]#[N:19])\\\\[c:15]2[n:20][c:14]([n:21][o:22]2)[c:11]3[c:7]([c:3]([c:6]([c:10]([c:13]3[C:18]([H:33])([H:34])[H:35])[H:31])[H:27])[H:24])[H:28])/[H:32])[H:29])[H:25]', inchi_key='OCRARNMDEABFSL-PTNGSMBKNA-N'), OptimizationResult(type='optimization', record_id=18437351, cmiles='[H:23][c:2]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:26])[H:30])/[C:16](=[C:17](/[C:1]#[N:19])\\\\[c:15]2[n:20][c:14]([n:21][o:22]2)[c:11]3[c:7]([c:3]([c:6]([c:10]([c:13]3[C:18]([H:33])([H:34])[H:35])[H:31])[H:27])[H:24])[H:28])/[H:32])[H:29])[H:25]', inchi_key='OCRARNMDEABFSL-PTNGSMBKNA-N'), OptimizationResult(type='optimization', record_id=18439909, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18437364, cmiles='[H:23][c:2]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:26])[H:30])/[C:16](=[C:17](/[C:1]#[N:19])\\\\[c:15]2[n:20][c:14]([n:21][o:22]2)[c:11]3[c:7]([c:3]([c:6]([c:10]([c:13]3[C:18]([H:33])([H:34])[H:35])[H:31])[H:27])[H:24])[H:28])/[H:32])[H:29])[H:25]', inchi_key='OCRARNMDEABFSL-PTNGSMBKNA-N'), OptimizationResult(type='optimization', record_id=18437374, cmiles='[H:23][c:2]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:26])[H:30])/[C:16](=[C:17](/[C:1]#[N:19])\\\\[c:15]2[n:20][c:14]([n:21][o:22]2)[c:11]3[c:7]([c:3]([c:6]([c:10]([c:13]3[C:18]([H:33])([H:34])[H:35])[H:31])[H:27])[H:24])[H:28])/[H:32])[H:29])[H:25]', inchi_key='OCRARNMDEABFSL-PTNGSMBKNA-N'), OptimizationResult(type='optimization', record_id=18437375, cmiles='[H:23][c:2]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:26])[H:30])/[C:16](=[C:17](/[C:1]#[N:19])\\\\[c:15]2[n:20][c:14]([n:21][o:22]2)[c:11]3[c:7]([c:3]([c:6]([c:10]([c:13]3[C:18]([H:33])([H:34])[H:35])[H:31])[H:27])[H:24])[H:28])/[H:32])[H:29])[H:25]', inchi_key='OCRARNMDEABFSL-PTNGSMBKNA-N'), OptimizationResult(type='optimization', record_id=18437376, cmiles='[H:23][c:2]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:26])[H:30])/[C:16](=[C:17](/[C:1]#[N:19])\\\\[c:15]2[n:20][c:14]([n:21][o:22]2)[c:11]3[c:7]([c:3]([c:6]([c:10]([c:13]3[C:18]([H:33])([H:34])[H:35])[H:31])[H:27])[H:24])[H:28])/[H:32])[H:29])[H:25]', inchi_key='OCRARNMDEABFSL-PTNGSMBKNA-N'), OptimizationResult(type='optimization', record_id=18437377, cmiles='[H:23][c:2]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:26])[H:30])/[C:16](=[C:17](/[C:1]#[N:19])\\\\[c:15]2[n:20][c:14]([n:21][o:22]2)[c:11]3[c:7]([c:3]([c:6]([c:10]([c:13]3[C:18]([H:33])([H:34])[H:35])[H:31])[H:27])[H:24])[H:28])/[H:32])[H:29])[H:25]', inchi_key='OCRARNMDEABFSL-PTNGSMBKNA-N'), OptimizationResult(type='optimization', record_id=18437378, cmiles='[H:23][c:2]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:26])[H:30])/[C:16](=[C:17](/[C:1]#[N:19])\\\\[c:15]2[n:20][c:14]([n:21][o:22]2)[c:11]3[c:7]([c:3]([c:6]([c:10]([c:13]3[C:18]([H:33])([H:34])[H:35])[H:31])[H:27])[H:24])[H:28])/[H:32])[H:29])[H:25]', inchi_key='OCRARNMDEABFSL-PTNGSMBKNA-N'), OptimizationResult(type='optimization', record_id=18439910, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18437379, cmiles='[H:23][c:2]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:26])[H:30])/[C:16](=[C:17](/[C:1]#[N:19])\\\\[c:15]2[n:20][c:14]([n:21][o:22]2)[c:11]3[c:7]([c:3]([c:6]([c:10]([c:13]3[C:18]([H:33])([H:34])[H:35])[H:31])[H:27])[H:24])[H:28])/[H:32])[H:29])[H:25]', inchi_key='OCRARNMDEABFSL-PTNGSMBKNA-N'), OptimizationResult(type='optimization', record_id=18437380, cmiles='[H:23][c:2]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:26])[H:30])/[C:16](=[C:17](/[C:1]#[N:19])\\\\[c:15]2[n:20][c:14]([n:21][o:22]2)[c:11]3[c:7]([c:3]([c:6]([c:10]([c:13]3[C:18]([H:33])([H:34])[H:35])[H:31])[H:27])[H:24])[H:28])/[H:32])[H:29])[H:25]', inchi_key='OCRARNMDEABFSL-PTNGSMBKNA-N'), OptimizationResult(type='optimization', record_id=18437381, cmiles='[H:23][c:2]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:26])[H:30])/[C:16](=[C:17](/[C:1]#[N:19])\\\\[c:15]2[n:20][c:14]([n:21][o:22]2)[c:11]3[c:7]([c:3]([c:6]([c:10]([c:13]3[C:18]([H:33])([H:34])[H:35])[H:31])[H:27])[H:24])[H:28])/[H:32])[H:29])[H:25]', inchi_key='OCRARNMDEABFSL-PTNGSMBKNA-N'), OptimizationResult(type='optimization', record_id=18437382, cmiles='[H:11][c:1]1[c:2]([c:4]([n:8]([c:3]1[H:13])[C:5]([H:14])([H:15])[H:16])[C@:7]([H:19])([C:6]([H:17])([H:18])[F:10])[N:9]([H:20])[H:21])[H:12]', inchi_key='ZSPSWWKSAGYFJC-LURJTMIENA-N'), OptimizationResult(type='optimization', record_id=18437383, cmiles='[H:11][c:1]1[c:2]([c:4]([n:8]([c:3]1[H:13])[C:5]([H:14])([H:15])[H:16])[C@:7]([H:19])([C:6]([H:17])([H:18])[F:10])[N:9]([H:20])[H:21])[H:12]', inchi_key='ZSPSWWKSAGYFJC-LURJTMIENA-N'), OptimizationResult(type='optimization', record_id=18437384, cmiles='[H:22][c:1]1[c:2]([c:4]([c:12]2[c:11]([c:3]1[H:24])[c:5]([c:8]([c:15]([c:13]2/[C:17](=[N:19]/[c:14]3[c:6]([c:9]([c:16]([c:10]([c:7]3[H:28])[H:31])[Cl:21])[H:30])[H:27])/[H:32])[O:20][C:18]([H:33])([H:34])[H:35])[H:29])[H:26])[H:25])[H:23]', inchi_key='UIVJWYFCMFKTFX-UDWIEESQNA-N'), OptimizationResult(type='optimization', record_id=18437385, cmiles='[H:15][c:2]1[c:3]([c:6]([c:4]([c:7]([c:5]1[C:1]#[N:9])[N+:10](=[O:13])[O-:11])[H:17])[C:8](=[O:12])[O:14][H:18])[H:16]', inchi_key='JVPRJKPSKHSUDO-WXRBYKJCNA-N'), OptimizationResult(type='optimization', record_id=18437388, cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:9]([c:4]1[H:24])[n:17][c:12]([s:21]2)[N:20]([H:34])/[N:18]=[C:13](/[H:27])\\\\[c:8]3[c:6]([c:7]([n:19]([c:11]3[C:14]([H:28])([H:29])[H:30])[C:15]([H:31])([H:32])[H:33])[C:1]#[N:16])[H:26])[H:25])[H:23]', inchi_key='NQBRBZWVNATWOT-MVCHINRSNA-N'), OptimizationResult(type='optimization', record_id=18437389, cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:9]([c:4]1[H:24])[n:17][c:12]([s:21]2)[N:20]([H:34])/[N:18]=[C:13](/[H:27])\\\\[c:8]3[c:6]([c:7]([n:19]([c:11]3[C:14]([H:28])([H:29])[H:30])[C:15]([H:31])([H:32])[H:33])[C:1]#[N:16])[H:26])[H:25])[H:23]', inchi_key='NQBRBZWVNATWOT-MVCHINRSNA-N'), OptimizationResult(type='optimization', record_id=18437390, cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:9]([c:4]1[H:24])[n:17][c:12]([s:21]2)[N:20]([H:34])/[N:18]=[C:13](/[H:27])\\\\[c:8]3[c:6]([c:7]([n:19]([c:11]3[C:14]([H:28])([H:29])[H:30])[C:15]([H:31])([H:32])[H:33])[C:1]#[N:16])[H:26])[H:25])[H:23]', inchi_key='NQBRBZWVNATWOT-MVCHINRSNA-N'), OptimizationResult(type='optimization', record_id=18437391, cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:9]([c:4]1[H:24])[n:17][c:12]([s:21]2)[N:20]([H:34])/[N:18]=[C:13](/[H:27])\\\\[c:8]3[c:6]([c:7]([n:19]([c:11]3[C:14]([H:28])([H:29])[H:30])[C:15]([H:31])([H:32])[H:33])[C:1]#[N:16])[H:26])[H:25])[H:23]', inchi_key='NQBRBZWVNATWOT-MVCHINRSNA-N'), OptimizationResult(type='optimization', record_id=18437392, cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:9]([c:4]1[H:24])[n:17][c:12]([s:21]2)[N:20]([H:34])/[N:18]=[C:13](/[H:27])\\\\[c:8]3[c:6]([c:7]([n:19]([c:11]3[C:14]([H:28])([H:29])[H:30])[C:15]([H:31])([H:32])[H:33])[C:1]#[N:16])[H:26])[H:25])[H:23]', inchi_key='NQBRBZWVNATWOT-MVCHINRSNA-N'), OptimizationResult(type='optimization', record_id=18437393, cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:9]([c:4]1[H:24])[n:17][c:12]([s:21]2)[N:20]([H:34])/[N:18]=[C:13](/[H:27])\\\\[c:8]3[c:6]([c:7]([n:19]([c:11]3[C:14]([H:28])([H:29])[H:30])[C:15]([H:31])([H:32])[H:33])[C:1]#[N:16])[H:26])[H:25])[H:23]', inchi_key='NQBRBZWVNATWOT-MVCHINRSNA-N'), OptimizationResult(type='optimization', record_id=18437394, cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:9]([c:4]1[H:24])[n:17][c:12]([s:21]2)[N:20]([H:34])/[N:18]=[C:13](/[H:27])\\\\[c:8]3[c:6]([c:7]([n:19]([c:11]3[C:14]([H:28])([H:29])[H:30])[C:15]([H:31])([H:32])[H:33])[C:1]#[N:16])[H:26])[H:25])[H:23]', inchi_key='NQBRBZWVNATWOT-MVCHINRSNA-N'), OptimizationResult(type='optimization', record_id=18437395, cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:9]([c:4]1[H:24])[n:17][c:12]([s:21]2)[N:20]([H:34])/[N:18]=[C:13](/[H:27])\\\\[c:8]3[c:6]([c:7]([n:19]([c:11]3[C:14]([H:28])([H:29])[H:30])[C:15]([H:31])([H:32])[H:33])[C:1]#[N:16])[H:26])[H:25])[H:23]', inchi_key='NQBRBZWVNATWOT-MVCHINRSNA-N'), OptimizationResult(type='optimization', record_id=18437396, cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:9]([c:4]1[H:24])[n:17][c:12]([s:21]2)[N:20]([H:34])/[N:18]=[C:13](/[H:27])\\\\[c:8]3[c:6]([c:7]([n:19]([c:11]3[C:14]([H:28])([H:29])[H:30])[C:15]([H:31])([H:32])[H:33])[C:1]#[N:16])[H:26])[H:25])[H:23]', inchi_key='NQBRBZWVNATWOT-MVCHINRSNA-N'), OptimizationResult(type='optimization', record_id=18437397, cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:9]([c:4]1[H:24])[n:17][c:12]([s:21]2)[N:20]([H:34])/[N:18]=[C:13](/[H:27])\\\\[c:8]3[c:6]([c:7]([n:19]([c:11]3[C:14]([H:28])([H:29])[H:30])[C:15]([H:31])([H:32])[H:33])[C:1]#[N:16])[H:26])[H:25])[H:23]', inchi_key='NQBRBZWVNATWOT-MVCHINRSNA-N'), OptimizationResult(type='optimization', record_id=18437398, cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:9]([c:4]1[H:24])[n:17][c:12]([s:21]2)[N:20]([H:34])/[N:18]=[C:13](/[H:27])\\\\[c:8]3[c:6]([c:7]([n:19]([c:11]3[C:14]([H:28])([H:29])[H:30])[C:15]([H:31])([H:32])[H:33])[C:1]#[N:16])[H:26])[H:25])[H:23]', inchi_key='NQBRBZWVNATWOT-MVCHINRSNA-N'), OptimizationResult(type='optimization', record_id=18437399, cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:9]([c:4]1[H:24])[n:17][c:12]([s:21]2)[N:20]([H:34])/[N:18]=[C:13](/[H:27])\\\\[c:8]3[c:6]([c:7]([n:19]([c:11]3[C:14]([H:28])([H:29])[H:30])[C:15]([H:31])([H:32])[H:33])[C:1]#[N:16])[H:26])[H:25])[H:23]', inchi_key='NQBRBZWVNATWOT-MVCHINRSNA-N'), OptimizationResult(type='optimization', record_id=18437400, cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:9]([c:4]1[H:24])[n:17][c:12]([s:21]2)[N:20]([H:34])/[N:18]=[C:13](/[H:27])\\\\[c:8]3[c:6]([c:7]([n:19]([c:11]3[C:14]([H:28])([H:29])[H:30])[C:15]([H:31])([H:32])[H:33])[C:1]#[N:16])[H:26])[H:25])[H:23]', inchi_key='NQBRBZWVNATWOT-MVCHINRSNA-N'), OptimizationResult(type='optimization', record_id=18437401, cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:9]([c:4]1[H:24])[n:17][c:12]([s:21]2)[N:20]([H:34])/[N:18]=[C:13](/[H:27])\\\\[c:8]3[c:6]([c:7]([n:19]([c:11]3[C:14]([H:28])([H:29])[H:30])[C:15]([H:31])([H:32])[H:33])[C:1]#[N:16])[H:26])[H:25])[H:23]', inchi_key='NQBRBZWVNATWOT-MVCHINRSNA-N'), OptimizationResult(type='optimization', record_id=18437402, cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:9]([c:4]1[H:24])[n:17][c:12]([s:21]2)[N:20]([H:34])/[N:18]=[C:13](/[H:27])\\\\[c:8]3[c:6]([c:7]([n:19]([c:11]3[C:14]([H:28])([H:29])[H:30])[C:15]([H:31])([H:32])[H:33])[C:1]#[N:16])[H:26])[H:25])[H:23]', inchi_key='NQBRBZWVNATWOT-MVCHINRSNA-N'), OptimizationResult(type='optimization', record_id=18437403, cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:9]([c:4]1[H:24])[n:17][c:12]([s:21]2)[N:20]([H:34])/[N:18]=[C:13](/[H:27])\\\\[c:8]3[c:6]([c:7]([n:19]([c:11]3[C:14]([H:28])([H:29])[H:30])[C:15]([H:31])([H:32])[H:33])[C:1]#[N:16])[H:26])[H:25])[H:23]', inchi_key='NQBRBZWVNATWOT-MVCHINRSNA-N'), OptimizationResult(type='optimization', record_id=18437404, cmiles='[H:21][c:2]1[c:3]([c:9]([c:13]2[c:12]([c:8]1[H:27])[N:18]([C:15]([C:16]([O:20]2)([H:31])[H:32])([H:29])[H:30])[C:14](=[O:19])[c:11]3[c:6]([c:4]([c:10]([c:5]([c:7]3[H:26])[H:24])[C:1]#[N:17])[H:23])[H:25])[H:28])[H:22]', inchi_key='HORZLDWKLOQCDI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437405, cmiles='[H:21][c:2]1[c:3]([c:9]([c:13]2[c:12]([c:8]1[H:27])[N:18]([C:15]([C:16]([O:20]2)([H:31])[H:32])([H:29])[H:30])[C:14](=[O:19])[c:11]3[c:6]([c:4]([c:10]([c:5]([c:7]3[H:26])[H:24])[C:1]#[N:17])[H:23])[H:25])[H:28])[H:22]', inchi_key='HORZLDWKLOQCDI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437938, cmiles='[H:14][c:2]1[c:3]([c:7]([c:4]([c:5]([c:6]1[C:8](=[O:11])[O:12][C:9]([H:17])([H:18])[H:19])[C:1]#[N:10])[H:16])[Br:13])[H:15]', inchi_key='APAVVMSHHACFQV-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437406, cmiles='[H:21][c:2]1[c:3]([c:9]([c:13]2[c:12]([c:8]1[H:27])[N:18]([C:15]([C:16]([O:20]2)([H:31])[H:32])([H:29])[H:30])[C:14](=[O:19])[c:11]3[c:6]([c:4]([c:10]([c:5]([c:7]3[H:26])[H:24])[C:1]#[N:17])[H:23])[H:25])[H:28])[H:22]', inchi_key='HORZLDWKLOQCDI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437407, cmiles='[H:21][c:2]1[c:3]([c:9]([c:13]2[c:12]([c:8]1[H:27])[N:18]([C:15]([C:16]([O:20]2)([H:31])[H:32])([H:29])[H:30])[C:14](=[O:19])[c:11]3[c:6]([c:4]([c:10]([c:5]([c:7]3[H:26])[H:24])[C:1]#[N:17])[H:23])[H:25])[H:28])[H:22]', inchi_key='HORZLDWKLOQCDI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437408, cmiles='[H:12][c:2]1[c:3]([n:9][c:4]([c:5]([c:6]1[C:7](=[O:10])[O:11][H:15])[C:1]#[N:8])[H:14])[H:13]', inchi_key='QFWSFAGTEUOLMZ-KZFATGLANA-N'), OptimizationResult(type='optimization', record_id=18437409, cmiles='[H:12][c:2]1[c:3]([n:9][c:4]([c:5]([c:6]1[C:7](=[O:10])[O:11][H:15])[C:1]#[N:8])[H:14])[H:13]', inchi_key='QFWSFAGTEUOLMZ-KZFATGLANA-N'), OptimizationResult(type='optimization', record_id=18437410, cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18437411, cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18437641, cmiles='[H:19][C:1]#[C:2][c:10]1[c:4]([c:3]([c:5]([c:12]([c:7]1[H:24])[N:16]([H:27])[C:14](=[O:17])[c:11]2[c:6]([c:9]([n:15][c:13]([c:8]2[H:25])[Cl:18])[H:26])[H:23])[H:22])[H:20])[H:21]', inchi_key='AFDVUIUPSSQYHJ-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18437412, cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18437413, cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18437414, cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18437415, cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18437416, cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18437417, cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18437418, cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18437419, cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18437420, cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18437421, cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18437422, cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18437423, cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18437424, cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18437425, cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18437426, cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18437427, cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18437428, cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18437429, cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18437430, cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18437431, cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18437432, cmiles='[H:26][c:2]1[c:4]([c:3]([c:6]([n:22][c:5]1[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21])[C:18]([H:44])([H:45])[H:46]', inchi_key='AZCBORMIUYCKQV-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18437457, cmiles='[H:17][c:2]1[c:3]([c:5]([c:8]([c:6]([c:4]1[H:19])[H:21])/[N:13]=[N:14]/[c:10]2[n:12][c:9]([c:7]([n:15]2[H:22])[C:1]#[N:11])[O:16][H:23])[H:20])[H:18]', inchi_key='QJEMLMZIGQTOAG-RZBVZBSFNA-N'), OptimizationResult(type='optimization', record_id=18437458, cmiles='[H:17][c:2]1[c:3]([c:5]([c:8]([c:6]([c:4]1[H:19])[H:21])/[N:13]=[N:14]/[c:10]2[n:12][c:9]([c:7]([n:15]2[H:22])[C:1]#[N:11])[O:16][H:23])[H:20])[H:18]', inchi_key='QJEMLMZIGQTOAG-RZBVZBSFNA-N'), OptimizationResult(type='optimization', record_id=18437459, cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[N:21]([H:37])/[N:19]=[C:10](/[C:1]#[N:16])\\\\[c:8]2[n:17][n:18][c:9]3[n:20]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:24])[H:26])[I:22])[H:25]', inchi_key='VKHSVOJFWYPDRF-UYRXBGFRNA-N'), OptimizationResult(type='optimization', record_id=18437460, cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[N:21]([H:37])/[N:19]=[C:10](/[C:1]#[N:16])\\\\[c:8]2[n:17][n:18][c:9]3[n:20]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:24])[H:26])[I:22])[H:25]', inchi_key='VKHSVOJFWYPDRF-UYRXBGFRNA-N'), OptimizationResult(type='optimization', record_id=18437461, cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[N:21]([H:37])/[N:19]=[C:10](/[C:1]#[N:16])\\\\[c:8]2[n:17][n:18][c:9]3[n:20]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:24])[H:26])[I:22])[H:25]', inchi_key='VKHSVOJFWYPDRF-UYRXBGFRNA-N'), OptimizationResult(type='optimization', record_id=18437462, cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[N:21]([H:37])/[N:19]=[C:10](/[C:1]#[N:16])\\\\[c:8]2[n:17][n:18][c:9]3[n:20]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:24])[H:26])[I:22])[H:25]', inchi_key='VKHSVOJFWYPDRF-UYRXBGFRNA-N'), OptimizationResult(type='optimization', record_id=18437463, cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[N:21]([H:37])/[N:19]=[C:10](/[C:1]#[N:16])\\\\[c:8]2[n:17][n:18][c:9]3[n:20]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:24])[H:26])[I:22])[H:25]', inchi_key='VKHSVOJFWYPDRF-UYRXBGFRNA-N'), OptimizationResult(type='optimization', record_id=18437464, cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[N:21]([H:37])/[N:19]=[C:10](/[C:1]#[N:16])\\\\[c:8]2[n:17][n:18][c:9]3[n:20]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:24])[H:26])[I:22])[H:25]', inchi_key='VKHSVOJFWYPDRF-UYRXBGFRNA-N'), OptimizationResult(type='optimization', record_id=18437465, cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[N:21]([H:37])/[N:19]=[C:10](/[C:1]#[N:16])\\\\[c:8]2[n:17][n:18][c:9]3[n:20]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:24])[H:26])[I:22])[H:25]', inchi_key='VKHSVOJFWYPDRF-UYRXBGFRNA-N'), OptimizationResult(type='optimization', record_id=18437466, cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[N:21]([H:37])/[N:19]=[C:10](/[C:1]#[N:16])\\\\[c:8]2[n:17][n:18][c:9]3[n:20]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:24])[H:26])[I:22])[H:25]', inchi_key='VKHSVOJFWYPDRF-UYRXBGFRNA-N'), OptimizationResult(type='optimization', record_id=18437467, cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[N:21]([H:37])/[N:19]=[C:10](/[C:1]#[N:16])\\\\[c:8]2[n:17][n:18][c:9]3[n:20]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:24])[H:26])[I:22])[H:25]', inchi_key='VKHSVOJFWYPDRF-UYRXBGFRNA-N'), OptimizationResult(type='optimization', record_id=18437468, cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[N:21]([H:37])/[N:19]=[C:10](/[C:1]#[N:16])\\\\[c:8]2[n:17][n:18][c:9]3[n:20]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:24])[H:26])[I:22])[H:25]', inchi_key='VKHSVOJFWYPDRF-UYRXBGFRNA-N'), OptimizationResult(type='optimization', record_id=18437469, cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[N:21]([H:37])/[N:19]=[C:10](/[C:1]#[N:16])\\\\[c:8]2[n:17][n:18][c:9]3[n:20]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:24])[H:26])[I:22])[H:25]', inchi_key='VKHSVOJFWYPDRF-UYRXBGFRNA-N'), OptimizationResult(type='optimization', record_id=18437470, cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[N:21]([H:37])/[N:19]=[C:10](/[C:1]#[N:16])\\\\[c:8]2[n:17][n:18][c:9]3[n:20]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:24])[H:26])[I:22])[H:25]', inchi_key='VKHSVOJFWYPDRF-UYRXBGFRNA-N'), OptimizationResult(type='optimization', record_id=18437471, cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[N:21]([H:37])/[N:19]=[C:10](/[C:1]#[N:16])\\\\[c:8]2[n:17][n:18][c:9]3[n:20]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:24])[H:26])[I:22])[H:25]', inchi_key='VKHSVOJFWYPDRF-UYRXBGFRNA-N'), OptimizationResult(type='optimization', record_id=18437472, cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[N:21]([H:37])/[N:19]=[C:10](/[C:1]#[N:16])\\\\[c:8]2[n:17][n:18][c:9]3[n:20]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:24])[H:26])[I:22])[H:25]', inchi_key='VKHSVOJFWYPDRF-UYRXBGFRNA-N'), OptimizationResult(type='optimization', record_id=18437473, cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[N:21]([H:37])/[N:19]=[C:10](/[C:1]#[N:16])\\\\[c:8]2[n:17][n:18][c:9]3[n:20]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:24])[H:26])[I:22])[H:25]', inchi_key='VKHSVOJFWYPDRF-UYRXBGFRNA-N'), OptimizationResult(type='optimization', record_id=18437475, cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJINA-N'), OptimizationResult(type='optimization', record_id=18437476, cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJINA-N'), OptimizationResult(type='optimization', record_id=18437477, cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJINA-N'), OptimizationResult(type='optimization', record_id=18437478, cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJINA-N'), OptimizationResult(type='optimization', record_id=18437533, cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJINA-N'), OptimizationResult(type='optimization', record_id=18437534, cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJINA-N'), OptimizationResult(type='optimization', record_id=18437535, cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJINA-N'), OptimizationResult(type='optimization', record_id=18437536, cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJINA-N'), OptimizationResult(type='optimization', record_id=18437537, cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJINA-N'), OptimizationResult(type='optimization', record_id=18437538, cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJINA-N'), OptimizationResult(type='optimization', record_id=18437539, cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJINA-N'), OptimizationResult(type='optimization', record_id=18437540, cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJINA-N'), OptimizationResult(type='optimization', record_id=18437541, cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJINA-N'), OptimizationResult(type='optimization', record_id=18437542, cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJINA-N'), OptimizationResult(type='optimization', record_id=18437543, cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJINA-N'), OptimizationResult(type='optimization', record_id=18437544, cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJINA-N'), OptimizationResult(type='optimization', record_id=18437545, cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJINA-N'), OptimizationResult(type='optimization', record_id=18437546, cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJINA-N'), OptimizationResult(type='optimization', record_id=18437547, cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJINA-N'), OptimizationResult(type='optimization', record_id=18437548, cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJINA-N'), OptimizationResult(type='optimization', record_id=18437549, cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJINA-N'), OptimizationResult(type='optimization', record_id=18437550, cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJINA-N'), OptimizationResult(type='optimization', record_id=18437551, cmiles='[H:19][c:2]1[c:3]([c:7]([c:5]([c:8]([c:4]1[H:21])[Cl:18])[H:22])/[C:11](=[N:15]\\\\[N:16]([H:27])[c:9]2[c:6]([n:14][c:10]([o:17]2)[C:12]([H:24])([H:25])[H:26])[C:1]#[N:13])/[H:23])[H:20]', inchi_key='BKMIVZMYNWQCHX-CHHVJCJINA-N'), OptimizationResult(type='optimization', record_id=18437552, cmiles='[H:19][c:2]1[c:5]([c:12]([n:17][c:7]([c:8]1[C:1]#[N:16])[H:24])[N:18]([H:31])[c:11]2[c:4]([c:3]([c:9]3[c:10]([c:6]2[H:23])[C:14]([C:15]([C:13]3([H:25])[H:26])([H:29])[H:30])([H:27])[H:28])[H:20])[H:21])[H:22]', inchi_key='PCZHVJZXYHTARY-GPQMBLKYNA-N'), OptimizationResult(type='optimization', record_id=18437553, cmiles='[H:19][c:2]1[c:5]([c:12]([n:17][c:7]([c:8]1[C:1]#[N:16])[H:24])[N:18]([H:31])[c:11]2[c:4]([c:3]([c:9]3[c:10]([c:6]2[H:23])[C:14]([C:15]([C:13]3([H:25])[H:26])([H:29])[H:30])([H:27])[H:28])[H:20])[H:21])[H:22]', inchi_key='PCZHVJZXYHTARY-GPQMBLKYNA-N'), OptimizationResult(type='optimization', record_id=18437569, cmiles='[H:19][c:2]1[c:5]([c:12]([n:17][c:7]([c:8]1[C:1]#[N:16])[H:24])[N:18]([H:31])[c:11]2[c:4]([c:3]([c:9]3[c:10]([c:6]2[H:23])[C:14]([C:15]([C:13]3([H:25])[H:26])([H:29])[H:30])([H:27])[H:28])[H:20])[H:21])[H:22]', inchi_key='PCZHVJZXYHTARY-GPQMBLKYNA-N'), OptimizationResult(type='optimization', record_id=18437570, cmiles='[H:19][c:2]1[c:5]([c:12]([n:17][c:7]([c:8]1[C:1]#[N:16])[H:24])[N:18]([H:31])[c:11]2[c:4]([c:3]([c:9]3[c:10]([c:6]2[H:23])[C:14]([C:15]([C:13]3([H:25])[H:26])([H:29])[H:30])([H:27])[H:28])[H:20])[H:21])[H:22]', inchi_key='PCZHVJZXYHTARY-GPQMBLKYNA-N'), OptimizationResult(type='optimization', record_id=18437581, cmiles='[H:19][c:2]1[c:5]([c:12]([n:17][c:7]([c:8]1[C:1]#[N:16])[H:24])[N:18]([H:31])[c:11]2[c:4]([c:3]([c:9]3[c:10]([c:6]2[H:23])[C:14]([C:15]([C:13]3([H:25])[H:26])([H:29])[H:30])([H:27])[H:28])[H:20])[H:21])[H:22]', inchi_key='PCZHVJZXYHTARY-GPQMBLKYNA-N'), OptimizationResult(type='optimization', record_id=18437582, cmiles='[H:19][c:2]1[c:5]([c:12]([n:17][c:7]([c:8]1[C:1]#[N:16])[H:24])[N:18]([H:31])[c:11]2[c:4]([c:3]([c:9]3[c:10]([c:6]2[H:23])[C:14]([C:15]([C:13]3([H:25])[H:26])([H:29])[H:30])([H:27])[H:28])[H:20])[H:21])[H:22]', inchi_key='PCZHVJZXYHTARY-GPQMBLKYNA-N'), OptimizationResult(type='optimization', record_id=18437583, cmiles='[H:21][c:2]1[c:3]([c:5]([c:10]([c:6]([c:4]1[H:23])[H:25])/[C:15](=[C:16](/[C:1]#[N:18])\\\\[c:14]2[n:19][c:12]3[c:9]([c:11]([c:7]([c:8]([c:13]3[n:20]2[H:33])[H:27])[H:26])[C:17]([H:30])([H:31])[H:32])[H:28])/[H:29])[H:24])[H:22]', inchi_key='NRCCRFCRDDVDSV-IZBROOBRNA-N'), OptimizationResult(type='optimization', record_id=18437584, cmiles='[H:21][c:2]1[c:3]([c:5]([c:10]([c:6]([c:4]1[H:23])[H:25])/[C:15](=[C:16](/[C:1]#[N:18])\\\\[c:14]2[n:19][c:12]3[c:9]([c:11]([c:7]([c:8]([c:13]3[n:20]2[H:33])[H:27])[H:26])[C:17]([H:30])([H:31])[H:32])[H:28])/[H:29])[H:24])[H:22]', inchi_key='NRCCRFCRDDVDSV-IZBROOBRNA-N'), OptimizationResult(type='optimization', record_id=18437585, cmiles='[H:21][c:2]1[c:3]([c:5]([c:10]([c:6]([c:4]1[H:23])[H:25])/[C:15](=[C:16](/[C:1]#[N:18])\\\\[c:14]2[n:19][c:12]3[c:9]([c:11]([c:7]([c:8]([c:13]3[n:20]2[H:33])[H:27])[H:26])[C:17]([H:30])([H:31])[H:32])[H:28])/[H:29])[H:24])[H:22]', inchi_key='NRCCRFCRDDVDSV-IZBROOBRNA-N'), OptimizationResult(type='optimization', record_id=18437586, cmiles='[H:19][c:2]1[c:3]([c:7]([c:8]([c:4]([c:6]1[C:12]([H:25])([H:26])[n:15]2[c:10]([c:5]([c:9]([n:14]2)[C:11]([H:22])([H:23])[H:24])[C:1]#[N:13])[N:16]([H:27])[H:28])[H:21])[Br:18])[F:17])[H:20]', inchi_key='LOBPHROIUZNLMQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437587, cmiles='[H:19][c:2]1[c:3]([c:7]([c:8]([c:4]([c:6]1[C:12]([H:25])([H:26])[n:15]2[c:10]([c:5]([c:9]([n:14]2)[C:11]([H:22])([H:23])[H:24])[C:1]#[N:13])[N:16]([H:27])[H:28])[H:21])[Br:18])[F:17])[H:20]', inchi_key='LOBPHROIUZNLMQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437588, cmiles='[H:19][c:2]1[c:3]([c:7]([c:8]([c:4]([c:6]1[C:12]([H:25])([H:26])[n:15]2[c:10]([c:5]([c:9]([n:14]2)[C:11]([H:22])([H:23])[H:24])[C:1]#[N:13])[N:16]([H:27])[H:28])[H:21])[Br:18])[F:17])[H:20]', inchi_key='LOBPHROIUZNLMQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437606, cmiles='[H:19][c:2]1[c:3]([c:7]([c:8]([c:4]([c:6]1[C:12]([H:25])([H:26])[n:15]2[c:10]([c:5]([c:9]([n:14]2)[C:11]([H:22])([H:23])[H:24])[C:1]#[N:13])[N:16]([H:27])[H:28])[H:21])[Br:18])[F:17])[H:20]', inchi_key='LOBPHROIUZNLMQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437607, cmiles='[H:19][c:2]1[c:3]([c:7]([c:8]([c:4]([c:6]1[C:12]([H:25])([H:26])[n:15]2[c:10]([c:5]([c:9]([n:14]2)[C:11]([H:22])([H:23])[H:24])[C:1]#[N:13])[N:16]([H:27])[H:28])[H:21])[Br:18])[F:17])[H:20]', inchi_key='LOBPHROIUZNLMQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437608, cmiles='[H:19][c:2]1[c:3]([c:7]([c:8]([c:4]([c:6]1[C:12]([H:25])([H:26])[n:15]2[c:10]([c:5]([c:9]([n:14]2)[C:11]([H:22])([H:23])[H:24])[C:1]#[N:13])[N:16]([H:27])[H:28])[H:21])[Br:18])[F:17])[H:20]', inchi_key='LOBPHROIUZNLMQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437609, cmiles='[H:19][c:2]1[c:3]([c:7]([c:8]([c:4]([c:6]1[C:12]([H:25])([H:26])[n:15]2[c:10]([c:5]([c:9]([n:14]2)[C:11]([H:22])([H:23])[H:24])[C:1]#[N:13])[N:16]([H:27])[H:28])[H:21])[Br:18])[F:17])[H:20]', inchi_key='LOBPHROIUZNLMQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437617, cmiles='[H:19][c:2]1[c:3]([c:7]([c:8]([c:4]([c:6]1[C:12]([H:25])([H:26])[n:15]2[c:10]([c:5]([c:9]([n:14]2)[C:11]([H:22])([H:23])[H:24])[C:1]#[N:13])[N:16]([H:27])[H:28])[H:21])[Br:18])[F:17])[H:20]', inchi_key='LOBPHROIUZNLMQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437618, cmiles='[H:19][c:2]1[c:3]([c:7]([c:8]([c:4]([c:6]1[C:12]([H:25])([H:26])[n:15]2[c:10]([c:5]([c:9]([n:14]2)[C:11]([H:22])([H:23])[H:24])[C:1]#[N:13])[N:16]([H:27])[H:28])[H:21])[Br:18])[F:17])[H:20]', inchi_key='LOBPHROIUZNLMQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437640, cmiles='[H:19][C:1]#[C:2][c:10]1[c:4]([c:3]([c:5]([c:12]([c:7]1[H:24])[N:16]([H:27])[C:14](=[O:17])[c:11]2[c:6]([c:9]([n:15][c:13]([c:8]2[H:25])[Cl:18])[H:26])[H:23])[H:22])[H:20])[H:21]', inchi_key='AFDVUIUPSSQYHJ-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18437642, cmiles='[H:19][C:1]#[C:2][c:10]1[c:4]([c:3]([c:5]([c:12]([c:7]1[H:24])[N:16]([H:27])[C:14](=[O:17])[c:11]2[c:6]([c:9]([n:15][c:13]([c:8]2[H:25])[Cl:18])[H:26])[H:23])[H:22])[H:20])[H:21]', inchi_key='AFDVUIUPSSQYHJ-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18437673, cmiles='[H:19][C:1]#[C:2][c:10]1[c:4]([c:3]([c:5]([c:12]([c:7]1[H:24])[N:16]([H:27])[C:14](=[O:17])[c:11]2[c:6]([c:9]([n:15][c:13]([c:8]2[H:25])[Cl:18])[H:26])[H:23])[H:22])[H:20])[H:21]', inchi_key='AFDVUIUPSSQYHJ-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18437674, cmiles='[H:19][C:1]#[C:2][c:10]1[c:4]([c:3]([c:5]([c:12]([c:7]1[H:24])[N:16]([H:27])[C:14](=[O:17])[c:11]2[c:6]([c:9]([n:15][c:13]([c:8]2[H:25])[Cl:18])[H:26])[H:23])[H:22])[H:20])[H:21]', inchi_key='AFDVUIUPSSQYHJ-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18437675, cmiles='[H:19][C:1]#[C:2][c:10]1[c:4]([c:3]([c:5]([c:12]([c:7]1[H:24])[N:16]([H:27])[C:14](=[O:17])[c:11]2[c:6]([c:9]([n:15][c:13]([c:8]2[H:25])[Cl:18])[H:26])[H:23])[H:22])[H:20])[H:21]', inchi_key='AFDVUIUPSSQYHJ-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18437676, cmiles='[H:22][c:1]1[c:2]([c:5]([c:11]2[c:9]([c:3]1[H:24])[c:14]([n:17][c:8]([n:16]2)[H:29])[N:19]([H:31])/[N:18]=[C:15](/[H:30])\\\\[c:10]3[c:4]([c:6]([c:12]([c:13]([c:7]3[H:28])[Cl:21])[Cl:20])[H:27])[H:25])[H:26])[H:23]', inchi_key='QBSKJAJKLCDFAG-RHGWGLEINA-N'), OptimizationResult(type='optimization', record_id=18437677, cmiles='[H:22][c:1]1[c:2]([c:5]([c:11]2[c:9]([c:3]1[H:24])[c:14]([n:17][c:8]([n:16]2)[H:29])[N:19]([H:31])/[N:18]=[C:15](/[H:30])\\\\[c:10]3[c:4]([c:6]([c:12]([c:13]([c:7]3[H:28])[Cl:21])[Cl:20])[H:27])[H:25])[H:26])[H:23]', inchi_key='QBSKJAJKLCDFAG-RHGWGLEINA-N'), OptimizationResult(type='optimization', record_id=18437678, cmiles='[H:22][c:1]1[c:2]([c:5]([c:11]2[c:9]([c:3]1[H:24])[c:14]([n:17][c:8]([n:16]2)[H:29])[N:19]([H:31])/[N:18]=[C:15](/[H:30])\\\\[c:10]3[c:4]([c:6]([c:12]([c:13]([c:7]3[H:28])[Cl:21])[Cl:20])[H:27])[H:25])[H:26])[H:23]', inchi_key='QBSKJAJKLCDFAG-RHGWGLEINA-N'), OptimizationResult(type='optimization', record_id=18437679, cmiles='[H:22][c:1]1[c:2]([c:5]([c:11]2[c:9]([c:3]1[H:24])[c:14]([n:17][c:8]([n:16]2)[H:29])[N:19]([H:31])/[N:18]=[C:15](/[H:30])\\\\[c:10]3[c:4]([c:6]([c:12]([c:13]([c:7]3[H:28])[Cl:21])[Cl:20])[H:27])[H:25])[H:26])[H:23]', inchi_key='QBSKJAJKLCDFAG-RHGWGLEINA-N'), OptimizationResult(type='optimization', record_id=18437680, cmiles='[H:22][c:1]1[c:2]([c:5]([c:11]2[c:9]([c:3]1[H:24])[c:14]([n:17][c:8]([n:16]2)[H:29])[N:19]([H:31])/[N:18]=[C:15](/[H:30])\\\\[c:10]3[c:4]([c:6]([c:12]([c:13]([c:7]3[H:28])[Cl:21])[Cl:20])[H:27])[H:25])[H:26])[H:23]', inchi_key='QBSKJAJKLCDFAG-RHGWGLEINA-N'), OptimizationResult(type='optimization', record_id=18437681, cmiles='[H:22][c:1]1[c:2]([c:5]([c:11]2[c:9]([c:3]1[H:24])[c:14]([n:17][c:8]([n:16]2)[H:29])[N:19]([H:31])/[N:18]=[C:15](/[H:30])\\\\[c:10]3[c:4]([c:6]([c:12]([c:13]([c:7]3[H:28])[Cl:21])[Cl:20])[H:27])[H:25])[H:26])[H:23]', inchi_key='QBSKJAJKLCDFAG-RHGWGLEINA-N'), OptimizationResult(type='optimization', record_id=18437682, cmiles='[H:22][c:1]1[c:2]([c:5]([c:11]2[c:9]([c:3]1[H:24])[c:14]([n:17][c:8]([n:16]2)[H:29])[N:19]([H:31])/[N:18]=[C:15](/[H:30])\\\\[c:10]3[c:4]([c:6]([c:12]([c:13]([c:7]3[H:28])[Cl:21])[Cl:20])[H:27])[H:25])[H:26])[H:23]', inchi_key='QBSKJAJKLCDFAG-RHGWGLEINA-N'), OptimizationResult(type='optimization', record_id=18437683, cmiles='[H:22][c:1]1[c:2]([c:5]([c:11]2[c:9]([c:3]1[H:24])[c:14]([n:17][c:8]([n:16]2)[H:29])[N:19]([H:31])/[N:18]=[C:15](/[H:30])\\\\[c:10]3[c:4]([c:6]([c:12]([c:13]([c:7]3[H:28])[Cl:21])[Cl:20])[H:27])[H:25])[H:26])[H:23]', inchi_key='QBSKJAJKLCDFAG-RHGWGLEINA-N'), OptimizationResult(type='optimization', record_id=18437684, cmiles='[H:22][c:1]1[c:2]([c:5]([c:11]2[c:9]([c:3]1[H:24])[c:14]([n:17][c:8]([n:16]2)[H:29])[N:19]([H:31])/[N:18]=[C:15](/[H:30])\\\\[c:10]3[c:4]([c:6]([c:12]([c:13]([c:7]3[H:28])[Cl:21])[Cl:20])[H:27])[H:25])[H:26])[H:23]', inchi_key='QBSKJAJKLCDFAG-RHGWGLEINA-N'), OptimizationResult(type='optimization', record_id=18437788, cmiles='[H:13][c:2]1[c:3]([c:5]([n:11][c:6]([c:4]1[H:15])[Br:12])[C:9]2([C:7]([C:8]2([H:18])[H:19])([H:16])[H:17])[C:1]#[N:10])[H:14]', inchi_key='UNCKVSPYCDOOSJ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437685, cmiles='[H:22][c:1]1[c:2]([c:5]([c:11]2[c:9]([c:3]1[H:24])[c:14]([n:17][c:8]([n:16]2)[H:29])[N:19]([H:31])/[N:18]=[C:15](/[H:30])\\\\[c:10]3[c:4]([c:6]([c:12]([c:13]([c:7]3[H:28])[Cl:21])[Cl:20])[H:27])[H:25])[H:26])[H:23]', inchi_key='QBSKJAJKLCDFAG-RHGWGLEINA-N'), OptimizationResult(type='optimization', record_id=18437686, cmiles='[H:22][c:1]1[c:2]([c:5]([c:11]2[c:9]([c:3]1[H:24])[c:14]([n:17][c:8]([n:16]2)[H:29])[N:19]([H:31])/[N:18]=[C:15](/[H:30])\\\\[c:10]3[c:4]([c:6]([c:12]([c:13]([c:7]3[H:28])[Cl:21])[Cl:20])[H:27])[H:25])[H:26])[H:23]', inchi_key='QBSKJAJKLCDFAG-RHGWGLEINA-N'), OptimizationResult(type='optimization', record_id=18437687, cmiles='[H:22][c:1]1[c:2]([c:5]([c:11]2[c:9]([c:3]1[H:24])[c:14]([n:17][c:8]([n:16]2)[H:29])[N:19]([H:31])/[N:18]=[C:15](/[H:30])\\\\[c:10]3[c:4]([c:6]([c:12]([c:13]([c:7]3[H:28])[Cl:21])[Cl:20])[H:27])[H:25])[H:26])[H:23]', inchi_key='QBSKJAJKLCDFAG-RHGWGLEINA-N'), OptimizationResult(type='optimization', record_id=18437688, cmiles='[H:22][c:1]1[c:2]([c:5]([c:11]2[c:9]([c:3]1[H:24])[c:14]([n:17][c:8]([n:16]2)[H:29])[N:19]([H:31])/[N:18]=[C:15](/[H:30])\\\\[c:10]3[c:4]([c:6]([c:12]([c:13]([c:7]3[H:28])[Cl:21])[Cl:20])[H:27])[H:25])[H:26])[H:23]', inchi_key='QBSKJAJKLCDFAG-RHGWGLEINA-N'), OptimizationResult(type='optimization', record_id=18437689, cmiles='[H:22][c:1]1[c:2]([c:5]([c:11]2[c:9]([c:3]1[H:24])[c:14]([n:17][c:8]([n:16]2)[H:29])[N:19]([H:31])/[N:18]=[C:15](/[H:30])\\\\[c:10]3[c:4]([c:6]([c:12]([c:13]([c:7]3[H:28])[Cl:21])[Cl:20])[H:27])[H:25])[H:26])[H:23]', inchi_key='QBSKJAJKLCDFAG-RHGWGLEINA-N'), OptimizationResult(type='optimization', record_id=18437690, cmiles='[H:22][c:1]1[c:2]([c:5]([c:11]2[c:9]([c:3]1[H:24])[c:14]([n:17][c:8]([n:16]2)[H:29])[N:19]([H:31])/[N:18]=[C:15](/[H:30])\\\\[c:10]3[c:4]([c:6]([c:12]([c:13]([c:7]3[H:28])[Cl:21])[Cl:20])[H:27])[H:25])[H:26])[H:23]', inchi_key='QBSKJAJKLCDFAG-RHGWGLEINA-N'), OptimizationResult(type='optimization', record_id=18437899, cmiles='[H:15][c:1]1[c:2]([c:4]([n:9][c:5]([c:3]1[Cl:12])[Cl:13])[C:8]([H:19])([H:20])[Br:14])[C:6](=[O:10])[O:11][C:7]([H:16])([H:17])[H:18]', inchi_key='HUVWNVSMCZUJCM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437691, cmiles='[H:22][c:1]1[c:2]([c:5]([c:11]2[c:9]([c:3]1[H:24])[c:14]([n:17][c:8]([n:16]2)[H:29])[N:19]([H:31])/[N:18]=[C:15](/[H:30])\\\\[c:10]3[c:4]([c:6]([c:12]([c:13]([c:7]3[H:28])[Cl:21])[Cl:20])[H:27])[H:25])[H:26])[H:23]', inchi_key='QBSKJAJKLCDFAG-RHGWGLEINA-N'), OptimizationResult(type='optimization', record_id=18437692, cmiles='[H:22][c:1]1[c:2]([c:8]([n:15][n:14][c:6]1[c:9]2[n:16][c:10]([o:18][n:17]2)[c:7]3[c:5]4[c:4]([c:3]([s:21]3)[H:24])[O:19][C:11]([C:12]([O:20]4)([H:27])[H:28])([H:25])[H:26])[C:13]([H:29])([H:30])[H:31])[H:23]', inchi_key='MXJJNULONHGLTR-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437693, cmiles='[H:22][c:1]1[c:2]([c:8]([n:15][n:14][c:6]1[c:9]2[n:16][c:10]([o:18][n:17]2)[c:7]3[c:5]4[c:4]([c:3]([s:21]3)[H:24])[O:19][C:11]([C:12]([O:20]4)([H:27])[H:28])([H:25])[H:26])[C:13]([H:29])([H:30])[H:31])[H:23]', inchi_key='MXJJNULONHGLTR-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437694, cmiles='[H:22][c:1]1[c:2]([c:8]([n:15][n:14][c:6]1[c:9]2[n:16][c:10]([o:18][n:17]2)[c:7]3[c:5]4[c:4]([c:3]([s:21]3)[H:24])[O:19][C:11]([C:12]([O:20]4)([H:27])[H:28])([H:25])[H:26])[C:13]([H:29])([H:30])[H:31])[H:23]', inchi_key='MXJJNULONHGLTR-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437695, cmiles='[H:22][c:1]1[c:2]([c:8]([n:15][n:14][c:6]1[c:9]2[n:16][c:10]([o:18][n:17]2)[c:7]3[c:5]4[c:4]([c:3]([s:21]3)[H:24])[O:19][C:11]([C:12]([O:20]4)([H:27])[H:28])([H:25])[H:26])[C:13]([H:29])([H:30])[H:31])[H:23]', inchi_key='MXJJNULONHGLTR-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437696, cmiles='[H:22][c:1]1[c:2]([c:8]([n:15][n:14][c:6]1[c:9]2[n:16][c:10]([o:18][n:17]2)[c:7]3[c:5]4[c:4]([c:3]([s:21]3)[H:24])[O:19][C:11]([C:12]([O:20]4)([H:27])[H:28])([H:25])[H:26])[C:13]([H:29])([H:30])[H:31])[H:23]', inchi_key='MXJJNULONHGLTR-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437697, cmiles='[H:22][c:1]1[c:2]([c:8]([n:15][n:14][c:6]1[c:9]2[n:16][c:10]([o:18][n:17]2)[c:7]3[c:5]4[c:4]([c:3]([s:21]3)[H:24])[O:19][C:11]([C:12]([O:20]4)([H:27])[H:28])([H:25])[H:26])[C:13]([H:29])([H:30])[H:31])[H:23]', inchi_key='MXJJNULONHGLTR-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437698, cmiles='[H:22][c:1]1[c:2]([c:8]([n:15][n:14][c:6]1[c:9]2[n:16][c:10]([o:18][n:17]2)[c:7]3[c:5]4[c:4]([c:3]([s:21]3)[H:24])[O:19][C:11]([C:12]([O:20]4)([H:27])[H:28])([H:25])[H:26])[C:13]([H:29])([H:30])[H:31])[H:23]', inchi_key='MXJJNULONHGLTR-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437699, cmiles='[H:22][c:1]1[c:2]([c:8]([n:15][n:14][c:6]1[c:9]2[n:16][c:10]([o:18][n:17]2)[c:7]3[c:5]4[c:4]([c:3]([s:21]3)[H:24])[O:19][C:11]([C:12]([O:20]4)([H:27])[H:28])([H:25])[H:26])[C:13]([H:29])([H:30])[H:31])[H:23]', inchi_key='MXJJNULONHGLTR-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437700, cmiles='[H:12][c:1]1[c:2]([n:9][c:3]([c:5]([c:4]1[C@@:8]2([C:6]([C:7]([N:10]2[H:20])([H:17])[H:18])([H:15])[H:16])[H:19])[Cl:11])[H:14])[H:13]', inchi_key='OGZNZSWRKQXDLA-QMMMGPOBNA-N'), OptimizationResult(type='optimization', record_id=18437701, cmiles='[H:12][c:1]1[c:2]([n:9][c:3]([c:5]([c:4]1[C@@:8]2([C:6]([C:7]([N:10]2[H:20])([H:17])[H:18])([H:15])[H:16])[H:19])[Cl:11])[H:14])[H:13]', inchi_key='OGZNZSWRKQXDLA-QMMMGPOBNA-N'), OptimizationResult(type='optimization', record_id=18437718, cmiles='[H:22][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:24])[C:15]([H:43])([H:44])[N@@:17]2[C:11]([C@@:13]3([C:7]([C:6]([C:9]2([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[C:8]([C:10]([N@:18]([C:12]3([H:38])[H:39])[S:21](=[O:19])(=[O:20])[C:14]([H:40])([H:41])[H:42])([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[H:25])[H:23]', inchi_key='ZCNTWSCKSSRKQK-OAHLLOKONA-N'), OptimizationResult(type='optimization', record_id=18437719, cmiles='[H:22][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:24])[C:15]([H:43])([H:44])[N@@:17]2[C:11]([C@@:13]3([C:7]([C:6]([C:9]2([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[C:8]([C:10]([N@:18]([C:12]3([H:38])[H:39])[S:21](=[O:19])(=[O:20])[C:14]([H:40])([H:41])[H:42])([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[H:25])[H:23]', inchi_key='ZCNTWSCKSSRKQK-OAHLLOKONA-N'), OptimizationResult(type='optimization', record_id=18437900, cmiles='[H:15][c:1]1[c:2]([c:4]([n:9][c:5]([c:3]1[Cl:12])[Cl:13])[C:8]([H:19])([H:20])[Br:14])[C:6](=[O:10])[O:11][C:7]([H:16])([H:17])[H:18]', inchi_key='HUVWNVSMCZUJCM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437720, cmiles='[H:22][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:24])[C:15]([H:43])([H:44])[N@@:17]2[C:11]([C@@:13]3([C:7]([C:6]([C:9]2([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[C:8]([C:10]([N@:18]([C:12]3([H:38])[H:39])[S:21](=[O:19])(=[O:20])[C:14]([H:40])([H:41])[H:42])([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[H:25])[H:23]', inchi_key='ZCNTWSCKSSRKQK-OAHLLOKONA-N'), OptimizationResult(type='optimization', record_id=18437721, cmiles='[H:22][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:24])[C:15]([H:43])([H:44])[N@@:17]2[C:11]([C@@:13]3([C:7]([C:6]([C:9]2([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[C:8]([C:10]([N@:18]([C:12]3([H:38])[H:39])[S:21](=[O:19])(=[O:20])[C:14]([H:40])([H:41])[H:42])([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[H:25])[H:23]', inchi_key='ZCNTWSCKSSRKQK-OAHLLOKONA-N'), OptimizationResult(type='optimization', record_id=18437722, cmiles='[H:22][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:24])[C:15]([H:43])([H:44])[N@@:17]2[C:11]([C@@:13]3([C:7]([C:6]([C:9]2([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[C:8]([C:10]([N@:18]([C:12]3([H:38])[H:39])[S:21](=[O:19])(=[O:20])[C:14]([H:40])([H:41])[H:42])([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[H:25])[H:23]', inchi_key='ZCNTWSCKSSRKQK-OAHLLOKONA-N'), OptimizationResult(type='optimization', record_id=18437723, cmiles='[H:22][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:24])[C:15]([H:43])([H:44])[N@@:17]2[C:11]([C@@:13]3([C:7]([C:6]([C:9]2([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[C:8]([C:10]([N@:18]([C:12]3([H:38])[H:39])[S:21](=[O:19])(=[O:20])[C:14]([H:40])([H:41])[H:42])([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[H:25])[H:23]', inchi_key='ZCNTWSCKSSRKQK-OAHLLOKONA-N'), OptimizationResult(type='optimization', record_id=18437724, cmiles='[H:22][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:24])[C:15]([H:43])([H:44])[N@@:17]2[C:11]([C@@:13]3([C:7]([C:6]([C:9]2([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[C:8]([C:10]([N@:18]([C:12]3([H:38])[H:39])[S:21](=[O:19])(=[O:20])[C:14]([H:40])([H:41])[H:42])([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[H:25])[H:23]', inchi_key='ZCNTWSCKSSRKQK-OAHLLOKONA-N'), OptimizationResult(type='optimization', record_id=18437725, cmiles='[H:22][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:24])[C:15]([H:43])([H:44])[N@@:17]2[C:11]([C@@:13]3([C:7]([C:6]([C:9]2([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[C:8]([C:10]([N@:18]([C:12]3([H:38])[H:39])[S:21](=[O:19])(=[O:20])[C:14]([H:40])([H:41])[H:42])([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[H:25])[H:23]', inchi_key='ZCNTWSCKSSRKQK-OAHLLOKONA-N'), OptimizationResult(type='optimization', record_id=18437726, cmiles='[H:22][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:24])[C:15]([H:43])([H:44])[N@@:17]2[C:11]([C@@:13]3([C:7]([C:6]([C:9]2([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[C:8]([C:10]([N@:18]([C:12]3([H:38])[H:39])[S:21](=[O:19])(=[O:20])[C:14]([H:40])([H:41])[H:42])([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[H:25])[H:23]', inchi_key='ZCNTWSCKSSRKQK-OAHLLOKONA-N'), OptimizationResult(type='optimization', record_id=18437727, cmiles='[H:22][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:24])[C:15]([H:43])([H:44])[N@@:17]2[C:11]([C@@:13]3([C:7]([C:6]([C:9]2([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[C:8]([C:10]([N@:18]([C:12]3([H:38])[H:39])[S:21](=[O:19])(=[O:20])[C:14]([H:40])([H:41])[H:42])([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[H:25])[H:23]', inchi_key='ZCNTWSCKSSRKQK-OAHLLOKONA-N'), OptimizationResult(type='optimization', record_id=18437728, cmiles='[H:22][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:24])[C:15]([H:43])([H:44])[N@@:17]2[C:11]([C@@:13]3([C:7]([C:6]([C:9]2([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[C:8]([C:10]([N@:18]([C:12]3([H:38])[H:39])[S:21](=[O:19])(=[O:20])[C:14]([H:40])([H:41])[H:42])([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[H:25])[H:23]', inchi_key='ZCNTWSCKSSRKQK-OAHLLOKONA-N'), OptimizationResult(type='optimization', record_id=18437729, cmiles='[H:22][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:24])[C:15]([H:43])([H:44])[N@@:17]2[C:11]([C@@:13]3([C:7]([C:6]([C:9]2([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[C:8]([C:10]([N@:18]([C:12]3([H:38])[H:39])[S:21](=[O:19])(=[O:20])[C:14]([H:40])([H:41])[H:42])([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[H:25])[H:23]', inchi_key='ZCNTWSCKSSRKQK-OAHLLOKONA-N'), OptimizationResult(type='optimization', record_id=18437730, cmiles='[H:22][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:24])[C:15]([H:43])([H:44])[N@@:17]2[C:11]([C@@:13]3([C:7]([C:6]([C:9]2([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[C:8]([C:10]([N@:18]([C:12]3([H:38])[H:39])[S:21](=[O:19])(=[O:20])[C:14]([H:40])([H:41])[H:42])([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[H:25])[H:23]', inchi_key='ZCNTWSCKSSRKQK-OAHLLOKONA-N'), OptimizationResult(type='optimization', record_id=18437731, cmiles='[H:22][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:24])[C:15]([H:43])([H:44])[N@@:17]2[C:11]([C@@:13]3([C:7]([C:6]([C:9]2([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[C:8]([C:10]([N@:18]([C:12]3([H:38])[H:39])[S:21](=[O:19])(=[O:20])[C:14]([H:40])([H:41])[H:42])([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[H:25])[H:23]', inchi_key='ZCNTWSCKSSRKQK-OAHLLOKONA-N'), OptimizationResult(type='optimization', record_id=18437732, cmiles='[H:22][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:24])[C:15]([H:43])([H:44])[N@@:17]2[C:11]([C@@:13]3([C:7]([C:6]([C:9]2([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[C:8]([C:10]([N@:18]([C:12]3([H:38])[H:39])[S:21](=[O:19])(=[O:20])[C:14]([H:40])([H:41])[H:42])([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[H:25])[H:23]', inchi_key='ZCNTWSCKSSRKQK-OAHLLOKONA-N'), OptimizationResult(type='optimization', record_id=18437756, cmiles='[H:22][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:24])[C:15]([H:43])([H:44])[N@@:17]2[C:11]([C@@:13]3([C:7]([C:6]([C:9]2([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[C:8]([C:10]([N@:18]([C:12]3([H:38])[H:39])[S:21](=[O:19])(=[O:20])[C:14]([H:40])([H:41])[H:42])([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[H:25])[H:23]', inchi_key='ZCNTWSCKSSRKQK-OAHLLOKONA-N'), OptimizationResult(type='optimization', record_id=18437757, cmiles='[H:22][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:24])[C:15]([H:43])([H:44])[N@@:17]2[C:11]([C@@:13]3([C:7]([C:6]([C:9]2([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[C:8]([C:10]([N@:18]([C:12]3([H:38])[H:39])[S:21](=[O:19])(=[O:20])[C:14]([H:40])([H:41])[H:42])([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[H:25])[H:23]', inchi_key='ZCNTWSCKSSRKQK-OAHLLOKONA-N'), OptimizationResult(type='optimization', record_id=18437758, cmiles='[H:22][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:24])[C:15]([H:43])([H:44])[N@@:17]2[C:11]([C@@:13]3([C:7]([C:6]([C:9]2([H:32])[H:33])([H:26])[H:27])([H:28])[H:29])[C:8]([C:10]([N@:18]([C:12]3([H:38])[H:39])[S:21](=[O:19])(=[O:20])[C:14]([H:40])([H:41])[H:42])([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[H:25])[H:23]', inchi_key='ZCNTWSCKSSRKQK-OAHLLOKONA-N'), OptimizationResult(type='optimization', record_id=18437759, cmiles='[H:25][c:2]1[c:3]([c:10]([c:9]([c:12]([c:4]1[H:27])/[N:21]=[C:17](/[H:33])\\\\[c:11]2[c:15]([n:20][n:22]([c:16]2[Cl:24])[c:13]3[c:5]([c:7]([c:14]([c:8]([c:6]3[H:29])[H:31])[F:23])[H:30])[H:28])[C:18]([H:34])([H:35])[H:36])[H:32])[C:1]#[N:19])[H:26]', inchi_key='SERUBGWRMXQLMJ-JJFYIABZNA-N'), OptimizationResult(type='optimization', record_id=18437760, cmiles='[H:25][c:2]1[c:3]([c:10]([c:9]([c:12]([c:4]1[H:27])/[N:21]=[C:17](/[H:33])\\\\[c:11]2[c:15]([n:20][n:22]([c:16]2[Cl:24])[c:13]3[c:5]([c:7]([c:14]([c:8]([c:6]3[H:29])[H:31])[F:23])[H:30])[H:28])[C:18]([H:34])([H:35])[H:36])[H:32])[C:1]#[N:19])[H:26]', inchi_key='SERUBGWRMXQLMJ-JJFYIABZNA-N'), OptimizationResult(type='optimization', record_id=18437761, cmiles='[H:25][c:2]1[c:3]([c:10]([c:9]([c:12]([c:4]1[H:27])/[N:21]=[C:17](/[H:33])\\\\[c:11]2[c:15]([n:20][n:22]([c:16]2[Cl:24])[c:13]3[c:5]([c:7]([c:14]([c:8]([c:6]3[H:29])[H:31])[F:23])[H:30])[H:28])[C:18]([H:34])([H:35])[H:36])[H:32])[C:1]#[N:19])[H:26]', inchi_key='SERUBGWRMXQLMJ-JJFYIABZNA-N'), OptimizationResult(type='optimization', record_id=18437762, cmiles='[H:25][c:2]1[c:3]([c:10]([c:9]([c:12]([c:4]1[H:27])/[N:21]=[C:17](/[H:33])\\\\[c:11]2[c:15]([n:20][n:22]([c:16]2[Cl:24])[c:13]3[c:5]([c:7]([c:14]([c:8]([c:6]3[H:29])[H:31])[F:23])[H:30])[H:28])[C:18]([H:34])([H:35])[H:36])[H:32])[C:1]#[N:19])[H:26]', inchi_key='SERUBGWRMXQLMJ-JJFYIABZNA-N'), OptimizationResult(type='optimization', record_id=18437763, cmiles='[H:22][c:2]1[c:4]([c:10]([c:5]([c:3]([c:9]1[C:1]#[N:18])[H:23])[H:25])[C:14](=[O:20])[N:19]2[c:12]3[c:8]([c:11]([c:6]([c:7]([c:13]3[O:21][C:16]([C:15]2([H:29])[H:30])([H:31])[H:32])[H:27])[H:26])[C:17]([H:33])([H:34])[H:35])[H:28])[H:24]', inchi_key='YEUKKEXTEYCKFN-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437764, cmiles='[H:22][c:2]1[c:4]([c:10]([c:5]([c:3]([c:9]1[C:1]#[N:18])[H:23])[H:25])[C:14](=[O:20])[N:19]2[c:12]3[c:8]([c:11]([c:6]([c:7]([c:13]3[O:21][C:16]([C:15]2([H:29])[H:30])([H:31])[H:32])[H:27])[H:26])[C:17]([H:33])([H:34])[H:35])[H:28])[H:24]', inchi_key='YEUKKEXTEYCKFN-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437765, cmiles='[H:22][c:2]1[c:4]([c:10]([c:5]([c:3]([c:9]1[C:1]#[N:18])[H:23])[H:25])[C:14](=[O:20])[N:19]2[c:12]3[c:8]([c:11]([c:6]([c:7]([c:13]3[O:21][C:16]([C:15]2([H:29])[H:30])([H:31])[H:32])[H:27])[H:26])[C:17]([H:33])([H:34])[H:35])[H:28])[H:24]', inchi_key='YEUKKEXTEYCKFN-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437766, cmiles='[H:22][c:2]1[c:4]([c:10]([c:5]([c:3]([c:9]1[C:1]#[N:18])[H:23])[H:25])[C:14](=[O:20])[N:19]2[c:12]3[c:8]([c:11]([c:6]([c:7]([c:13]3[O:21][C:16]([C:15]2([H:29])[H:30])([H:31])[H:32])[H:27])[H:26])[C:17]([H:33])([H:34])[H:35])[H:28])[H:24]', inchi_key='YEUKKEXTEYCKFN-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437767, cmiles='[H:13][c:2]1[c:3]([c:7]([c:4]([c:6]([c:5]1[C:1]#[N:10])[O:11][C:9]([H:19])([H:20])[C:8]([H:16])([H:17])[H:18])[H:15])[Br:12])[H:14]', inchi_key='BYYLYSYPEWKIPJ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437768, cmiles='[H:13][c:2]1[c:3]([c:7]([c:6]([c:4]([c:5]1[C:1]#[N:9])[H:15])[C:8](=[O:10])[O:11][H:16])[Cl:12])[H:14]', inchi_key='OZNRJPYVSBAJLX-WXRBYKJCNA-N'), OptimizationResult(type='optimization', record_id=18437769, cmiles='[H:13][c:2]1[c:3]([c:7]([c:6]([c:4]([c:5]1[C:1]#[N:9])[H:15])[C:8](=[O:10])[O:11][H:16])[Cl:12])[H:14]', inchi_key='OZNRJPYVSBAJLX-WXRBYKJCNA-N'), OptimizationResult(type='optimization', record_id=18437770, cmiles='[H:25][c:2]1[c:3]([c:6](=[O:22])[n:19]([c:5]([c:4]1[C:8](=[O:24])[N:21]2[C:14]([C@@:15]3([C:7](=[O:23])[N:20]([C:12]([C:9]([C:10]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:17]([H:41])([H:42])[H:43])[C:11]([C:13]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:16]([H:38])([H:39])[H:40])[H:44])[C:1]#[N:18]', inchi_key='CBCLYNCDROLTJV-JTVOEUTENA-N'), OptimizationResult(type='optimization', record_id=18437771, cmiles='[H:25][c:2]1[c:3]([c:6](=[O:22])[n:19]([c:5]([c:4]1[C:8](=[O:24])[N:21]2[C:14]([C@@:15]3([C:7](=[O:23])[N:20]([C:12]([C:9]([C:10]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:17]([H:41])([H:42])[H:43])[C:11]([C:13]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:16]([H:38])([H:39])[H:40])[H:44])[C:1]#[N:18]', inchi_key='CBCLYNCDROLTJV-JTVOEUTENA-N'), OptimizationResult(type='optimization', record_id=18437772, cmiles='[H:25][c:2]1[c:3]([c:6](=[O:22])[n:19]([c:5]([c:4]1[C:8](=[O:24])[N:21]2[C:14]([C@@:15]3([C:7](=[O:23])[N:20]([C:12]([C:9]([C:10]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:17]([H:41])([H:42])[H:43])[C:11]([C:13]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:16]([H:38])([H:39])[H:40])[H:44])[C:1]#[N:18]', inchi_key='CBCLYNCDROLTJV-JTVOEUTENA-N'), OptimizationResult(type='optimization', record_id=18437773, cmiles='[H:25][c:2]1[c:3]([c:6](=[O:22])[n:19]([c:5]([c:4]1[C:8](=[O:24])[N:21]2[C:14]([C@@:15]3([C:7](=[O:23])[N:20]([C:12]([C:9]([C:10]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:17]([H:41])([H:42])[H:43])[C:11]([C:13]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:16]([H:38])([H:39])[H:40])[H:44])[C:1]#[N:18]', inchi_key='CBCLYNCDROLTJV-JTVOEUTENA-N'), OptimizationResult(type='optimization', record_id=18437774, cmiles='[H:25][c:2]1[c:3]([c:6](=[O:22])[n:19]([c:5]([c:4]1[C:8](=[O:24])[N:21]2[C:14]([C@@:15]3([C:7](=[O:23])[N:20]([C:12]([C:9]([C:10]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:17]([H:41])([H:42])[H:43])[C:11]([C:13]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:16]([H:38])([H:39])[H:40])[H:44])[C:1]#[N:18]', inchi_key='CBCLYNCDROLTJV-JTVOEUTENA-N'), OptimizationResult(type='optimization', record_id=18437775, cmiles='[H:25][c:2]1[c:3]([c:6](=[O:22])[n:19]([c:5]([c:4]1[C:8](=[O:24])[N:21]2[C:14]([C@@:15]3([C:7](=[O:23])[N:20]([C:12]([C:9]([C:10]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:17]([H:41])([H:42])[H:43])[C:11]([C:13]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:16]([H:38])([H:39])[H:40])[H:44])[C:1]#[N:18]', inchi_key='CBCLYNCDROLTJV-JTVOEUTENA-N'), OptimizationResult(type='optimization', record_id=18437776, cmiles='[H:25][c:2]1[c:3]([c:6](=[O:22])[n:19]([c:5]([c:4]1[C:8](=[O:24])[N:21]2[C:14]([C@@:15]3([C:7](=[O:23])[N:20]([C:12]([C:9]([C:10]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:17]([H:41])([H:42])[H:43])[C:11]([C:13]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:16]([H:38])([H:39])[H:40])[H:44])[C:1]#[N:18]', inchi_key='CBCLYNCDROLTJV-JTVOEUTENA-N'), OptimizationResult(type='optimization', record_id=18437777, cmiles='[H:25][c:2]1[c:3]([c:6](=[O:22])[n:19]([c:5]([c:4]1[C:8](=[O:24])[N:21]2[C:14]([C@@:15]3([C:7](=[O:23])[N:20]([C:12]([C:9]([C:10]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:17]([H:41])([H:42])[H:43])[C:11]([C:13]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:16]([H:38])([H:39])[H:40])[H:44])[C:1]#[N:18]', inchi_key='CBCLYNCDROLTJV-JTVOEUTENA-N'), OptimizationResult(type='optimization', record_id=18437778, cmiles='[H:25][c:2]1[c:3]([c:6](=[O:22])[n:19]([c:5]([c:4]1[C:8](=[O:24])[N:21]2[C:14]([C@@:15]3([C:7](=[O:23])[N:20]([C:12]([C:9]([C:10]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:17]([H:41])([H:42])[H:43])[C:11]([C:13]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:16]([H:38])([H:39])[H:40])[H:44])[C:1]#[N:18]', inchi_key='CBCLYNCDROLTJV-JTVOEUTENA-N'), OptimizationResult(type='optimization', record_id=18437779, cmiles='[H:25][c:2]1[c:3]([c:6](=[O:22])[n:19]([c:5]([c:4]1[C:8](=[O:24])[N:21]2[C:14]([C@@:15]3([C:7](=[O:23])[N:20]([C:12]([C:9]([C:10]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:17]([H:41])([H:42])[H:43])[C:11]([C:13]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:16]([H:38])([H:39])[H:40])[H:44])[C:1]#[N:18]', inchi_key='CBCLYNCDROLTJV-JTVOEUTENA-N'), OptimizationResult(type='optimization', record_id=18437780, cmiles='[H:25][c:2]1[c:3]([c:6](=[O:22])[n:19]([c:5]([c:4]1[C:8](=[O:24])[N:21]2[C:14]([C@@:15]3([C:7](=[O:23])[N:20]([C:12]([C:9]([C:10]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:17]([H:41])([H:42])[H:43])[C:11]([C:13]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:16]([H:38])([H:39])[H:40])[H:44])[C:1]#[N:18]', inchi_key='CBCLYNCDROLTJV-JTVOEUTENA-N'), OptimizationResult(type='optimization', record_id=18437781, cmiles='[H:21][c:2]1[c:3]([c:7]([c:5]([c:9]([c:4]1[H:23])/[N:16]=[N:17]/[c:10]2[c:8]([c:6]([c:11](=[O:19])[n:18]([c:12]2[O:20][H:32])[H:31])[C:1]#[N:15])[C:14]([H:28])([H:29])[H:30])[H:24])[C:13]([H:25])([H:26])[H:27])[H:22]', inchi_key='PSTXMNJURSNPTF-LUCUVWQUNA-N'), OptimizationResult(type='optimization', record_id=18437782, cmiles='[H:21][c:2]1[c:3]([c:7]([c:5]([c:9]([c:4]1[H:23])/[N:16]=[N:17]/[c:10]2[c:8]([c:6]([c:11](=[O:19])[n:18]([c:12]2[O:20][H:32])[H:31])[C:1]#[N:15])[C:14]([H:28])([H:29])[H:30])[H:24])[C:13]([H:25])([H:26])[H:27])[H:22]', inchi_key='PSTXMNJURSNPTF-LUCUVWQUNA-N'), OptimizationResult(type='optimization', record_id=18437783, cmiles='[H:21][c:2]1[c:3]([c:7]([c:5]([c:9]([c:4]1[H:23])/[N:16]=[N:17]/[c:10]2[c:8]([c:6]([c:11](=[O:19])[n:18]([c:12]2[O:20][H:32])[H:31])[C:1]#[N:15])[C:14]([H:28])([H:29])[H:30])[H:24])[C:13]([H:25])([H:26])[H:27])[H:22]', inchi_key='PSTXMNJURSNPTF-LUCUVWQUNA-N'), OptimizationResult(type='optimization', record_id=18437784, cmiles='[H:21][c:2]1[c:3]([c:7]([c:5]([c:9]([c:4]1[H:23])/[N:16]=[N:17]/[c:10]2[c:8]([c:6]([c:11](=[O:19])[n:18]([c:12]2[O:20][H:32])[H:31])[C:1]#[N:15])[C:14]([H:28])([H:29])[H:30])[H:24])[C:13]([H:25])([H:26])[H:27])[H:22]', inchi_key='PSTXMNJURSNPTF-LUCUVWQUNA-N'), OptimizationResult(type='optimization', record_id=18437785, cmiles='[H:13][c:2]1[c:3]([c:5]([n:11][c:6]([c:4]1[H:15])[Br:12])[C:9]2([C:7]([C:8]2([H:18])[H:19])([H:16])[H:17])[C:1]#[N:10])[H:14]', inchi_key='UNCKVSPYCDOOSJ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437786, cmiles='[H:13][c:2]1[c:3]([c:5]([n:11][c:6]([c:4]1[H:15])[Br:12])[C:9]2([C:7]([C:8]2([H:18])[H:19])([H:16])[H:17])[C:1]#[N:10])[H:14]', inchi_key='UNCKVSPYCDOOSJ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437787, cmiles='[H:13][c:2]1[c:3]([c:5]([n:11][c:6]([c:4]1[H:15])[Br:12])[C:9]2([C:7]([C:8]2([H:18])[H:19])([H:16])[H:17])[C:1]#[N:10])[H:14]', inchi_key='UNCKVSPYCDOOSJ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437789, cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTNA-N'), OptimizationResult(type='optimization', record_id=18437790, cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTNA-N'), OptimizationResult(type='optimization', record_id=18437791, cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTNA-N'), OptimizationResult(type='optimization', record_id=18437792, cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTNA-N'), OptimizationResult(type='optimization', record_id=18437793, cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTNA-N'), OptimizationResult(type='optimization', record_id=18437794, cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTNA-N'), OptimizationResult(type='optimization', record_id=18437901, cmiles='[H:15][c:1]1[c:3]([c:5]2[c:4]([c:2]([c:6]1[Br:14])[H:16])[O:11][C:8]([O:12]2)([H:17])[H:18])[C:7](=[O:10])[O:13][C:9]([H:19])([H:20])[H:21]', inchi_key='LCYYWZCNOLIBQE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437795, cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTNA-N'), OptimizationResult(type='optimization', record_id=18437796, cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTNA-N'), OptimizationResult(type='optimization', record_id=18437797, cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTNA-N'), OptimizationResult(type='optimization', record_id=18437798, cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTNA-N'), OptimizationResult(type='optimization', record_id=18437799, cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTNA-N'), OptimizationResult(type='optimization', record_id=18437800, cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTNA-N'), OptimizationResult(type='optimization', record_id=18437902, cmiles='[H:15][c:1]1[c:3]([c:5]2[c:4]([c:2]([c:6]1[Br:14])[H:16])[O:11][C:8]([O:12]2)([H:17])[H:18])[C:7](=[O:10])[O:13][C:9]([H:19])([H:20])[H:21]', inchi_key='LCYYWZCNOLIBQE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437801, cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTNA-N'), OptimizationResult(type='optimization', record_id=18437802, cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTNA-N'), OptimizationResult(type='optimization', record_id=18437803, cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTNA-N'), OptimizationResult(type='optimization', record_id=18437804, cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTNA-N'), OptimizationResult(type='optimization', record_id=18437805, cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTNA-N'), OptimizationResult(type='optimization', record_id=18437806, cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTNA-N'), OptimizationResult(type='optimization', record_id=18437931, cmiles='[H:14][c:2]1[c:3]([c:7]([c:4]([c:6]([c:5]1[O:11][C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:1]#[N:10])[F:12])[H:16])[Cl:13])[H:15]', inchi_key='YYMSBFOYQOXXRN-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437807, cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTNA-N'), OptimizationResult(type='optimization', record_id=18437808, cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTNA-N'), OptimizationResult(type='optimization', record_id=18437809, cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTNA-N'), OptimizationResult(type='optimization', record_id=18437810, cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTNA-N'), OptimizationResult(type='optimization', record_id=18437811, cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTNA-N'), OptimizationResult(type='optimization', record_id=18437812, cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTNA-N'), OptimizationResult(type='optimization', record_id=18437932, cmiles='[H:14][c:2]1[c:3]([c:7]([c:4]([c:6]([c:5]1[O:11][C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:1]#[N:10])[F:12])[H:16])[Cl:13])[H:15]', inchi_key='YYMSBFOYQOXXRN-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437813, cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTNA-N'), OptimizationResult(type='optimization', record_id=18437814, cmiles='[H:22][c:2]1[c:3]([c:10]([c:4]([c:7]2[c:9]1[n:18]([c:5]([c:8]2/[C:13](=[N:17]\\\\[N:19]([H:31])[c:11]3[c:6]([n:16][c:12]([o:20]3)[C:14]([H:27])([H:28])[H:29])[C:1]#[N:15])/[H:26])[H:25])[H:30])[H:24])[Br:21])[H:23]', inchi_key='AYUQYKNCUUMOLH-WSVATBPTNA-N'), OptimizationResult(type='optimization', record_id=18437815, cmiles='[H:22][c:2]1[c:4]([c:10]([c:5]([c:3]([c:7]1/[C:13](=[N:16]\\\\[N:17]([H:27])[c:11]2[c:9]([c:8]([c:6]([c:12]([n:15]2)[Cl:20])[C:1]#[N:14])[Cl:18])[Cl:19])/[H:26])[H:23])[H:25])[Br:21])[H:24]', inchi_key='UZPOPDRNJBNUPP-QZYNNIQWNA-N'), OptimizationResult(type='optimization', record_id=18437816, cmiles='[H:22][c:2]1[c:4]([c:10]([c:5]([c:3]([c:7]1/[C:13](=[N:16]\\\\[N:17]([H:27])[c:11]2[c:9]([c:8]([c:6]([c:12]([n:15]2)[Cl:20])[C:1]#[N:14])[Cl:18])[Cl:19])/[H:26])[H:23])[H:25])[Br:21])[H:24]', inchi_key='UZPOPDRNJBNUPP-QZYNNIQWNA-N'), OptimizationResult(type='optimization', record_id=18437817, cmiles='[H:22][c:2]1[c:4]([c:10]([c:5]([c:3]([c:7]1/[C:13](=[N:16]\\\\[N:17]([H:27])[c:11]2[c:9]([c:8]([c:6]([c:12]([n:15]2)[Cl:20])[C:1]#[N:14])[Cl:18])[Cl:19])/[H:26])[H:23])[H:25])[Br:21])[H:24]', inchi_key='UZPOPDRNJBNUPP-QZYNNIQWNA-N'), OptimizationResult(type='optimization', record_id=18437818, cmiles='[H:22][c:2]1[c:4]([c:10]([c:5]([c:3]([c:7]1/[C:13](=[N:16]\\\\[N:17]([H:27])[c:11]2[c:9]([c:8]([c:6]([c:12]([n:15]2)[Cl:20])[C:1]#[N:14])[Cl:18])[Cl:19])/[H:26])[H:23])[H:25])[Br:21])[H:24]', inchi_key='UZPOPDRNJBNUPP-QZYNNIQWNA-N'), OptimizationResult(type='optimization', record_id=18437819, cmiles='[H:22][c:2]1[c:4]([c:10]([c:5]([c:3]([c:7]1/[C:13](=[N:16]\\\\[N:17]([H:27])[c:11]2[c:9]([c:8]([c:6]([c:12]([n:15]2)[Cl:20])[C:1]#[N:14])[Cl:18])[Cl:19])/[H:26])[H:23])[H:25])[Br:21])[H:24]', inchi_key='UZPOPDRNJBNUPP-QZYNNIQWNA-N'), OptimizationResult(type='optimization', record_id=18437820, cmiles='[H:22][c:2]1[c:4]([c:10]([c:5]([c:3]([c:7]1/[C:13](=[N:16]\\\\[N:17]([H:27])[c:11]2[c:9]([c:8]([c:6]([c:12]([n:15]2)[Cl:20])[C:1]#[N:14])[Cl:18])[Cl:19])/[H:26])[H:23])[H:25])[Br:21])[H:24]', inchi_key='UZPOPDRNJBNUPP-QZYNNIQWNA-N'), OptimizationResult(type='optimization', record_id=18437821, cmiles='[H:22][c:2]1[c:4]([c:10]([c:5]([c:3]([c:7]1/[C:13](=[N:16]\\\\[N:17]([H:27])[c:11]2[c:9]([c:8]([c:6]([c:12]([n:15]2)[Cl:20])[C:1]#[N:14])[Cl:18])[Cl:19])/[H:26])[H:23])[H:25])[Br:21])[H:24]', inchi_key='UZPOPDRNJBNUPP-QZYNNIQWNA-N'), OptimizationResult(type='optimization', record_id=18437822, cmiles='[H:22][c:2]1[c:4]([c:10]([c:5]([c:3]([c:7]1/[C:13](=[N:16]\\\\[N:17]([H:27])[c:11]2[c:9]([c:8]([c:6]([c:12]([n:15]2)[Cl:20])[C:1]#[N:14])[Cl:18])[Cl:19])/[H:26])[H:23])[H:25])[Br:21])[H:24]', inchi_key='UZPOPDRNJBNUPP-QZYNNIQWNA-N'), OptimizationResult(type='optimization', record_id=18437823, cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:8]([c:4]1[H:24])[c:9]([c:6]([c:11]([n:18]2)[C:14]([H:27])([H:28])[H:29])[H:26])[C:16]([H:33])([H:34])[n:20]3[c:13]([c:7]([c:12]([n:19]3)[C:15]([H:30])([H:31])[H:32])[C:1]#[N:17])[N:21]([H:35])[H:36])[H:25])[H:23]', inchi_key='CRKOKSCFBIGVIC-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437824, cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:8]([c:4]1[H:24])[c:9]([c:6]([c:11]([n:18]2)[C:14]([H:27])([H:28])[H:29])[H:26])[C:16]([H:33])([H:34])[n:20]3[c:13]([c:7]([c:12]([n:19]3)[C:15]([H:30])([H:31])[H:32])[C:1]#[N:17])[N:21]([H:35])[H:36])[H:25])[H:23]', inchi_key='CRKOKSCFBIGVIC-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437825, cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:8]([c:4]1[H:24])[c:9]([c:6]([c:11]([n:18]2)[C:14]([H:27])([H:28])[H:29])[H:26])[C:16]([H:33])([H:34])[n:20]3[c:13]([c:7]([c:12]([n:19]3)[C:15]([H:30])([H:31])[H:32])[C:1]#[N:17])[N:21]([H:35])[H:36])[H:25])[H:23]', inchi_key='CRKOKSCFBIGVIC-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437933, cmiles='[H:14][c:2]1[c:3]([c:7]([c:4]([c:6]([c:5]1[O:11][C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:1]#[N:10])[F:12])[H:16])[Cl:13])[H:15]', inchi_key='YYMSBFOYQOXXRN-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437826, cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:8]([c:4]1[H:24])[c:9]([c:6]([c:11]([n:18]2)[C:14]([H:27])([H:28])[H:29])[H:26])[C:16]([H:33])([H:34])[n:20]3[c:13]([c:7]([c:12]([n:19]3)[C:15]([H:30])([H:31])[H:32])[C:1]#[N:17])[N:21]([H:35])[H:36])[H:25])[H:23]', inchi_key='CRKOKSCFBIGVIC-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437827, cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:8]([c:4]1[H:24])[c:9]([c:6]([c:11]([n:18]2)[C:14]([H:27])([H:28])[H:29])[H:26])[C:16]([H:33])([H:34])[n:20]3[c:13]([c:7]([c:12]([n:19]3)[C:15]([H:30])([H:31])[H:32])[C:1]#[N:17])[N:21]([H:35])[H:36])[H:25])[H:23]', inchi_key='CRKOKSCFBIGVIC-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437828, cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:8]([c:4]1[H:24])[c:9]([c:6]([c:11]([n:18]2)[C:14]([H:27])([H:28])[H:29])[H:26])[C:16]([H:33])([H:34])[n:20]3[c:13]([c:7]([c:12]([n:19]3)[C:15]([H:30])([H:31])[H:32])[C:1]#[N:17])[N:21]([H:35])[H:36])[H:25])[H:23]', inchi_key='CRKOKSCFBIGVIC-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437858, cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:8]([c:4]1[H:24])[c:9]([c:6]([c:11]([n:18]2)[C:14]([H:27])([H:28])[H:29])[H:26])[C:16]([H:33])([H:34])[n:20]3[c:13]([c:7]([c:12]([n:19]3)[C:15]([H:30])([H:31])[H:32])[C:1]#[N:17])[N:21]([H:35])[H:36])[H:25])[H:23]', inchi_key='CRKOKSCFBIGVIC-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437859, cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:8]([c:4]1[H:24])[c:9]([c:6]([c:11]([n:18]2)[C:14]([H:27])([H:28])[H:29])[H:26])[C:16]([H:33])([H:34])[n:20]3[c:13]([c:7]([c:12]([n:19]3)[C:15]([H:30])([H:31])[H:32])[C:1]#[N:17])[N:21]([H:35])[H:36])[H:25])[H:23]', inchi_key='CRKOKSCFBIGVIC-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437898, cmiles='[H:22][c:2]1[c:3]([c:5]([c:10]2[c:8]([c:4]1[H:24])[c:9]([c:6]([c:11]([n:18]2)[C:14]([H:27])([H:28])[H:29])[H:26])[C:16]([H:33])([H:34])[n:20]3[c:13]([c:7]([c:12]([n:19]3)[C:15]([H:30])([H:31])[H:32])[C:1]#[N:17])[N:21]([H:35])[H:36])[H:25])[H:23]', inchi_key='CRKOKSCFBIGVIC-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437903, cmiles='[H:18][c:1]1[c:2]([c:6]2[c:4]([c:5]([n:14]([c:7]2[c:8]([c:3]1[H:20])[Br:17])[C:9](=[O:15])[O:16][C:13]([C:10]([H:23])([H:24])[H:25])([C:11]([H:26])([H:27])[H:28])[C:12]([H:29])([H:30])[H:31])[H:22])[H:21])[H:19]', inchi_key='QKTLZTNNVUGEOY-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437904, cmiles='[H:18][c:1]1[c:2]([c:6]2[c:4]([c:5]([n:14]([c:7]2[c:8]([c:3]1[H:20])[Br:17])[C:9](=[O:15])[O:16][C:13]([C:10]([H:23])([H:24])[H:25])([C:11]([H:26])([H:27])[H:28])[C:12]([H:29])([H:30])[H:31])[H:22])[H:21])[H:19]', inchi_key='QKTLZTNNVUGEOY-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437905, cmiles='[H:21][c:1]1[c:8]([c:15](=[O:18])[o:19][c:13]2[c:10]1[c:9]([c:12]([c:2]([c:5]2[H:25])[H:22])/[N:17]=[N:16]/[c:11]3[c:3]([c:6]([c:14]([c:7]([c:4]3[H:24])[H:27])[Br:20])[H:26])[H:23])[H:29])[H:28]', inchi_key='NBCALFBSXDQDOI-ISLYRVAYNA-N'), OptimizationResult(type='optimization', record_id=18437906, cmiles='[H:24][c:1]1[c:3]([c:2]([c:5](=[O:20])[n:17]([c:4]1[C:15]([H:38])([H:39])[H:40])[H:44])[C:7](=[O:22])[N:19]2[C:10]([C:8]([C:13]3([C:9]([C:11]2([H:31])[H:32])([H:27])[H:28])[C:12]([N:18]([C:6](=[O:21])[O:23]3)[C:16]([H:41])([H:42])[H:43])([H:33])[H:34])([H:25])[H:26])([H:29])[H:30])[C:14]([H:35])([H:36])[H:37]', inchi_key='IWFXAKREZFBWAL-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18437907, cmiles='[H:24][c:1]1[c:3]([c:2]([c:5](=[O:20])[n:17]([c:4]1[C:15]([H:38])([H:39])[H:40])[H:44])[C:7](=[O:22])[N:19]2[C:10]([C:8]([C:13]3([C:9]([C:11]2([H:31])[H:32])([H:27])[H:28])[C:12]([N:18]([C:6](=[O:21])[O:23]3)[C:16]([H:41])([H:42])[H:43])([H:33])[H:34])([H:25])[H:26])([H:29])[H:30])[C:14]([H:35])([H:36])[H:37]', inchi_key='IWFXAKREZFBWAL-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18437908, cmiles='[H:24][c:1]1[c:3]([c:2]([c:5](=[O:20])[n:17]([c:4]1[C:15]([H:38])([H:39])[H:40])[H:44])[C:7](=[O:22])[N:19]2[C:10]([C:8]([C:13]3([C:9]([C:11]2([H:31])[H:32])([H:27])[H:28])[C:12]([N:18]([C:6](=[O:21])[O:23]3)[C:16]([H:41])([H:42])[H:43])([H:33])[H:34])([H:25])[H:26])([H:29])[H:30])[C:14]([H:35])([H:36])[H:37]', inchi_key='IWFXAKREZFBWAL-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18437909, cmiles='[H:24][c:1]1[c:3]([c:2]([c:5](=[O:20])[n:17]([c:4]1[C:15]([H:38])([H:39])[H:40])[H:44])[C:7](=[O:22])[N:19]2[C:10]([C:8]([C:13]3([C:9]([C:11]2([H:31])[H:32])([H:27])[H:28])[C:12]([N:18]([C:6](=[O:21])[O:23]3)[C:16]([H:41])([H:42])[H:43])([H:33])[H:34])([H:25])[H:26])([H:29])[H:30])[C:14]([H:35])([H:36])[H:37]', inchi_key='IWFXAKREZFBWAL-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18437910, cmiles='[H:24][c:1]1[c:3]([c:2]([c:5](=[O:20])[n:17]([c:4]1[C:15]([H:38])([H:39])[H:40])[H:44])[C:7](=[O:22])[N:19]2[C:10]([C:8]([C:13]3([C:9]([C:11]2([H:31])[H:32])([H:27])[H:28])[C:12]([N:18]([C:6](=[O:21])[O:23]3)[C:16]([H:41])([H:42])[H:43])([H:33])[H:34])([H:25])[H:26])([H:29])[H:30])[C:14]([H:35])([H:36])[H:37]', inchi_key='IWFXAKREZFBWAL-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18437911, cmiles='[H:24][c:1]1[c:3]([c:2]([c:5](=[O:20])[n:17]([c:4]1[C:15]([H:38])([H:39])[H:40])[H:44])[C:7](=[O:22])[N:19]2[C:10]([C:8]([C:13]3([C:9]([C:11]2([H:31])[H:32])([H:27])[H:28])[C:12]([N:18]([C:6](=[O:21])[O:23]3)[C:16]([H:41])([H:42])[H:43])([H:33])[H:34])([H:25])[H:26])([H:29])[H:30])[C:14]([H:35])([H:36])[H:37]', inchi_key='IWFXAKREZFBWAL-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18437912, cmiles='[H:24][c:1]1[c:3]([c:2]([c:5](=[O:20])[n:17]([c:4]1[C:15]([H:38])([H:39])[H:40])[H:44])[C:7](=[O:22])[N:19]2[C:10]([C:8]([C:13]3([C:9]([C:11]2([H:31])[H:32])([H:27])[H:28])[C:12]([N:18]([C:6](=[O:21])[O:23]3)[C:16]([H:41])([H:42])[H:43])([H:33])[H:34])([H:25])[H:26])([H:29])[H:30])[C:14]([H:35])([H:36])[H:37]', inchi_key='IWFXAKREZFBWAL-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18437913, cmiles='[H:24][c:1]1[c:3]([c:2]([c:5](=[O:20])[n:17]([c:4]1[C:15]([H:38])([H:39])[H:40])[H:44])[C:7](=[O:22])[N:19]2[C:10]([C:8]([C:13]3([C:9]([C:11]2([H:31])[H:32])([H:27])[H:28])[C:12]([N:18]([C:6](=[O:21])[O:23]3)[C:16]([H:41])([H:42])[H:43])([H:33])[H:34])([H:25])[H:26])([H:29])[H:30])[C:14]([H:35])([H:36])[H:37]', inchi_key='IWFXAKREZFBWAL-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18437934, cmiles='[H:14][c:2]1[c:3]([c:7]([c:4]([c:6]([c:5]1[O:11][C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:1]#[N:10])[F:12])[H:16])[Cl:13])[H:15]', inchi_key='YYMSBFOYQOXXRN-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437914, cmiles='[H:24][c:1]1[c:3]([c:2]([c:5](=[O:20])[n:17]([c:4]1[C:15]([H:38])([H:39])[H:40])[H:44])[C:7](=[O:22])[N:19]2[C:10]([C:8]([C:13]3([C:9]([C:11]2([H:31])[H:32])([H:27])[H:28])[C:12]([N:18]([C:6](=[O:21])[O:23]3)[C:16]([H:41])([H:42])[H:43])([H:33])[H:34])([H:25])[H:26])([H:29])[H:30])[C:14]([H:35])([H:36])[H:37]', inchi_key='IWFXAKREZFBWAL-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18437915, cmiles='[H:24][c:1]1[c:3]([c:2]([c:5](=[O:20])[n:17]([c:4]1[C:15]([H:38])([H:39])[H:40])[H:44])[C:7](=[O:22])[N:19]2[C:10]([C:8]([C:13]3([C:9]([C:11]2([H:31])[H:32])([H:27])[H:28])[C:12]([N:18]([C:6](=[O:21])[O:23]3)[C:16]([H:41])([H:42])[H:43])([H:33])[H:34])([H:25])[H:26])([H:29])[H:30])[C:14]([H:35])([H:36])[H:37]', inchi_key='IWFXAKREZFBWAL-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18437916, cmiles='[H:24][c:1]1[c:3]([c:2]([c:5](=[O:20])[n:17]([c:4]1[C:15]([H:38])([H:39])[H:40])[H:44])[C:7](=[O:22])[N:19]2[C:10]([C:8]([C:13]3([C:9]([C:11]2([H:31])[H:32])([H:27])[H:28])[C:12]([N:18]([C:6](=[O:21])[O:23]3)[C:16]([H:41])([H:42])[H:43])([H:33])[H:34])([H:25])[H:26])([H:29])[H:30])[C:14]([H:35])([H:36])[H:37]', inchi_key='IWFXAKREZFBWAL-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18437917, cmiles='[H:24][c:1]1[c:3]([c:2]([c:5](=[O:20])[n:17]([c:4]1[C:15]([H:38])([H:39])[H:40])[H:44])[C:7](=[O:22])[N:19]2[C:10]([C:8]([C:13]3([C:9]([C:11]2([H:31])[H:32])([H:27])[H:28])[C:12]([N:18]([C:6](=[O:21])[O:23]3)[C:16]([H:41])([H:42])[H:43])([H:33])[H:34])([H:25])[H:26])([H:29])[H:30])[C:14]([H:35])([H:36])[H:37]', inchi_key='IWFXAKREZFBWAL-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18437918, cmiles='[H:24][c:1]1[c:3]([c:2]([c:5](=[O:20])[n:17]([c:4]1[C:15]([H:38])([H:39])[H:40])[H:44])[C:7](=[O:22])[N:19]2[C:10]([C:8]([C:13]3([C:9]([C:11]2([H:31])[H:32])([H:27])[H:28])[C:12]([N:18]([C:6](=[O:21])[O:23]3)[C:16]([H:41])([H:42])[H:43])([H:33])[H:34])([H:25])[H:26])([H:29])[H:30])[C:14]([H:35])([H:36])[H:37]', inchi_key='IWFXAKREZFBWAL-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18437935, cmiles='[H:14][c:2]1[c:3]([c:7]([c:4]([c:6]([c:5]1[O:11][C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:1]#[N:10])[F:12])[H:16])[Cl:13])[H:15]', inchi_key='YYMSBFOYQOXXRN-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437919, cmiles='[H:24][c:1]1[c:3]([c:2]([c:5](=[O:20])[n:17]([c:4]1[C:15]([H:38])([H:39])[H:40])[H:44])[C:7](=[O:22])[N:19]2[C:10]([C:8]([C:13]3([C:9]([C:11]2([H:31])[H:32])([H:27])[H:28])[C:12]([N:18]([C:6](=[O:21])[O:23]3)[C:16]([H:41])([H:42])[H:43])([H:33])[H:34])([H:25])[H:26])([H:29])[H:30])[C:14]([H:35])([H:36])[H:37]', inchi_key='IWFXAKREZFBWAL-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18437920, cmiles='[H:18][C:2]1([C:3]([C:5]([C:9]2([C:4]1([H:22])[H:23])[C:8]([N:14]([C:6]([C:7]([N:15]2[C:1](=[O:16])[O:17][C:13]([C:10]([H:32])([H:33])[H:34])([C:11]([H:35])([H:36])[H:37])[C:12]([H:38])([H:39])[H:40])([H:28])[H:29])([H:26])[H:27])[H:41])([H:30])[H:31])([H:24])[H:25])([H:20])[H:21])[H:19]', inchi_key='ZFRIOZGQSDKGRT-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437921, cmiles='[H:18][C:2]1([C:3]([C:5]([C:9]2([C:4]1([H:22])[H:23])[C:8]([N:14]([C:6]([C:7]([N:15]2[C:1](=[O:16])[O:17][C:13]([C:10]([H:32])([H:33])[H:34])([C:11]([H:35])([H:36])[H:37])[C:12]([H:38])([H:39])[H:40])([H:28])[H:29])([H:26])[H:27])[H:41])([H:30])[H:31])([H:24])[H:25])([H:20])[H:21])[H:19]', inchi_key='ZFRIOZGQSDKGRT-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437922, cmiles='[H:18][C:2]1([C:3]([C:5]([C:9]2([C:4]1([H:22])[H:23])[C:8]([N:14]([C:6]([C:7]([N:15]2[C:1](=[O:16])[O:17][C:13]([C:10]([H:32])([H:33])[H:34])([C:11]([H:35])([H:36])[H:37])[C:12]([H:38])([H:39])[H:40])([H:28])[H:29])([H:26])[H:27])[H:41])([H:30])[H:31])([H:24])[H:25])([H:20])[H:21])[H:19]', inchi_key='ZFRIOZGQSDKGRT-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437923, cmiles='[H:18][C:2]1([C:3]([C:5]([C:9]2([C:4]1([H:22])[H:23])[C:8]([N:14]([C:6]([C:7]([N:15]2[C:1](=[O:16])[O:17][C:13]([C:10]([H:32])([H:33])[H:34])([C:11]([H:35])([H:36])[H:37])[C:12]([H:38])([H:39])[H:40])([H:28])[H:29])([H:26])[H:27])[H:41])([H:30])[H:31])([H:24])[H:25])([H:20])[H:21])[H:19]', inchi_key='ZFRIOZGQSDKGRT-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437924, cmiles='[H:18][C:2]1([C:3]([C:5]([C:9]2([C:4]1([H:22])[H:23])[C:8]([N:14]([C:6]([C:7]([N:15]2[C:1](=[O:16])[O:17][C:13]([C:10]([H:32])([H:33])[H:34])([C:11]([H:35])([H:36])[H:37])[C:12]([H:38])([H:39])[H:40])([H:28])[H:29])([H:26])[H:27])[H:41])([H:30])[H:31])([H:24])[H:25])([H:20])[H:21])[H:19]', inchi_key='ZFRIOZGQSDKGRT-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437925, cmiles='[H:18][C:2]1([C:3]([C:5]([C:9]2([C:4]1([H:22])[H:23])[C:8]([N:14]([C:6]([C:7]([N:15]2[C:1](=[O:16])[O:17][C:13]([C:10]([H:32])([H:33])[H:34])([C:11]([H:35])([H:36])[H:37])[C:12]([H:38])([H:39])[H:40])([H:28])[H:29])([H:26])[H:27])[H:41])([H:30])[H:31])([H:24])[H:25])([H:20])[H:21])[H:19]', inchi_key='ZFRIOZGQSDKGRT-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437926, cmiles='[H:15][c:2]1[c:4]([c:3]([c:7]([c:6]([c:5]1[N+:10](=[O:12])[O-:11])[O:13][C:8]([H:17])([H:18])[H:19])[F:14])[H:16])[C:1]#[N:9]', inchi_key='FJTDBKZTKOLNDJ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437927, cmiles='[H:26][c:2]1[c:3]([c:5]([c:10]([c:6]([c:4]1[H:28])[H:30])[n:23]2[c:14]([c:8]([c:12]([n:21]2)[C:19]([H:38])([H:39])[H:40])/[C:15](=[N:22]\\\\[c:13]3[c:7]([c:9]4[c:11]([s:24]3)[C:17]([C:18]([C:16]4([H:32])[H:33])([H:36])[H:37])([H:34])[H:35])[C:1]#[N:20])/[H:31])[Cl:25])[H:29])[H:27]', inchi_key='ZMNUVZYXHGBFHZ-JJFYIABZNA-N'), OptimizationResult(type='optimization', record_id=18437928, cmiles='[H:26][c:2]1[c:3]([c:5]([c:10]([c:6]([c:4]1[H:28])[H:30])[n:23]2[c:14]([c:8]([c:12]([n:21]2)[C:19]([H:38])([H:39])[H:40])/[C:15](=[N:22]\\\\[c:13]3[c:7]([c:9]4[c:11]([s:24]3)[C:17]([C:18]([C:16]4([H:32])[H:33])([H:36])[H:37])([H:34])[H:35])[C:1]#[N:20])/[H:31])[Cl:25])[H:29])[H:27]', inchi_key='ZMNUVZYXHGBFHZ-JJFYIABZNA-N'), OptimizationResult(type='optimization', record_id=18437929, cmiles='[H:26][c:2]1[c:3]([c:5]([c:10]([c:6]([c:4]1[H:28])[H:30])[n:23]2[c:14]([c:8]([c:12]([n:21]2)[C:19]([H:38])([H:39])[H:40])/[C:15](=[N:22]\\\\[c:13]3[c:7]([c:9]4[c:11]([s:24]3)[C:17]([C:18]([C:16]4([H:32])[H:33])([H:36])[H:37])([H:34])[H:35])[C:1]#[N:20])/[H:31])[Cl:25])[H:29])[H:27]', inchi_key='ZMNUVZYXHGBFHZ-JJFYIABZNA-N'), OptimizationResult(type='optimization', record_id=18437930, cmiles='[H:26][c:2]1[c:3]([c:5]([c:10]([c:6]([c:4]1[H:28])[H:30])[n:23]2[c:14]([c:8]([c:12]([n:21]2)[C:19]([H:38])([H:39])[H:40])/[C:15](=[N:22]\\\\[c:13]3[c:7]([c:9]4[c:11]([s:24]3)[C:17]([C:18]([C:16]4([H:32])[H:33])([H:36])[H:37])([H:34])[H:35])[C:1]#[N:20])/[H:31])[Cl:25])[H:29])[H:27]', inchi_key='ZMNUVZYXHGBFHZ-JJFYIABZNA-N'), OptimizationResult(type='optimization', record_id=18437939, cmiles='[H:22][c:2]1[c:4]([c:9]([c:5]([c:3]([c:7]1[C:13]([H:26])([H:27])[H:28])[H:23])[H:25])/[N:17]=[N:18]/[c:10]2[c:8]([c:6]([c:11](=[O:20])[n:19]([c:12]2[O:21][H:35])[C:15]([H:32])([H:33])[H:34])[C:1]#[N:16])[C:14]([H:29])([H:30])[H:31])[H:24]', inchi_key='PCGMMJGFYYSNKW-ISLYRVAYNA-N'), OptimizationResult(type='optimization', record_id=18437940, cmiles='[H:17][c:2]1[c:3]([c:7]([c:4]([c:5]([c:6]1[Cl:15])[N:13]([H:26])[C:8](=[O:14])[C:11]([C:1]#[N:12])([C:9]([H:20])([H:21])[H:22])[C:10]([H:23])([H:24])[H:25])[H:19])[I:16])[H:18]', inchi_key='RXFVDJZELUAYGV-YAQRNVERNA-N'), OptimizationResult(type='optimization', record_id=18437941, cmiles='[H:17][c:2]1[c:3]([c:7]([c:4]([c:5]([c:6]1[Cl:15])[N:13]([H:26])[C:8](=[O:14])[C:11]([C:1]#[N:12])([C:9]([H:20])([H:21])[H:22])[C:10]([H:23])([H:24])[H:25])[H:19])[I:16])[H:18]', inchi_key='RXFVDJZELUAYGV-YAQRNVERNA-N'), OptimizationResult(type='optimization', record_id=18437942, cmiles='[H:17][c:2]1[c:3]([c:7]([c:4]([c:5]([c:6]1[Cl:15])[N:13]([H:26])[C:8](=[O:14])[C:11]([C:1]#[N:12])([C:9]([H:20])([H:21])[H:22])[C:10]([H:23])([H:24])[H:25])[H:19])[I:16])[H:18]', inchi_key='RXFVDJZELUAYGV-YAQRNVERNA-N'), OptimizationResult(type='optimization', record_id=18437943, cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[C:16]([H:37])([H:38])[H:39])[H:24])[H:26])[N:22]([H:40])/[N:20]=[C:10](/[C:1]#[N:17])\\\\[c:8]2[n:18][n:19][c:9]3[n:21]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:25]', inchi_key='GCFYHIBFHKAVSY-RGEXLXHINA-N'), OptimizationResult(type='optimization', record_id=18437944, cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[C:16]([H:37])([H:38])[H:39])[H:24])[H:26])[N:22]([H:40])/[N:20]=[C:10](/[C:1]#[N:17])\\\\[c:8]2[n:18][n:19][c:9]3[n:21]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:25]', inchi_key='GCFYHIBFHKAVSY-RGEXLXHINA-N'), OptimizationResult(type='optimization', record_id=18437957, cmiles='[H:19][c:2]1[n:13][c:5]([c:4]([s:18]1)/[C:8](=[N:15]/[N:16]([H:29])[c:6]2[c:3]([n:14][c:7]([o:17]2)[C:10]([H:23])([H:24])[H:25])[C:1]#[N:12])/[C:11]([H:26])([H:27])[H:28])[C:9]([H:20])([H:21])[H:22]', inchi_key='PWHDQLXNHRNSAW-VIZOYTHANA-N'), OptimizationResult(type='optimization', record_id=18437945, cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[C:16]([H:37])([H:38])[H:39])[H:24])[H:26])[N:22]([H:40])/[N:20]=[C:10](/[C:1]#[N:17])\\\\[c:8]2[n:18][n:19][c:9]3[n:21]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:25]', inchi_key='GCFYHIBFHKAVSY-RGEXLXHINA-N'), OptimizationResult(type='optimization', record_id=18437946, cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[C:16]([H:37])([H:38])[H:39])[H:24])[H:26])[N:22]([H:40])/[N:20]=[C:10](/[C:1]#[N:17])\\\\[c:8]2[n:18][n:19][c:9]3[n:21]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:25]', inchi_key='GCFYHIBFHKAVSY-RGEXLXHINA-N'), OptimizationResult(type='optimization', record_id=18437947, cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[C:16]([H:37])([H:38])[H:39])[H:24])[H:26])[N:22]([H:40])/[N:20]=[C:10](/[C:1]#[N:17])\\\\[c:8]2[n:18][n:19][c:9]3[n:21]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:25]', inchi_key='GCFYHIBFHKAVSY-RGEXLXHINA-N'), OptimizationResult(type='optimization', record_id=18437948, cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[C:16]([H:37])([H:38])[H:39])[H:24])[H:26])[N:22]([H:40])/[N:20]=[C:10](/[C:1]#[N:17])\\\\[c:8]2[n:18][n:19][c:9]3[n:21]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:25]', inchi_key='GCFYHIBFHKAVSY-RGEXLXHINA-N'), OptimizationResult(type='optimization', record_id=18437949, cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[C:16]([H:37])([H:38])[H:39])[H:24])[H:26])[N:22]([H:40])/[N:20]=[C:10](/[C:1]#[N:17])\\\\[c:8]2[n:18][n:19][c:9]3[n:21]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:25]', inchi_key='GCFYHIBFHKAVSY-RGEXLXHINA-N'), OptimizationResult(type='optimization', record_id=18437950, cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[C:16]([H:37])([H:38])[H:39])[H:24])[H:26])[N:22]([H:40])/[N:20]=[C:10](/[C:1]#[N:17])\\\\[c:8]2[n:18][n:19][c:9]3[n:21]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:25]', inchi_key='GCFYHIBFHKAVSY-RGEXLXHINA-N'), OptimizationResult(type='optimization', record_id=18437951, cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[C:16]([H:37])([H:38])[H:39])[H:24])[H:26])[N:22]([H:40])/[N:20]=[C:10](/[C:1]#[N:17])\\\\[c:8]2[n:18][n:19][c:9]3[n:21]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:25]', inchi_key='GCFYHIBFHKAVSY-RGEXLXHINA-N'), OptimizationResult(type='optimization', record_id=18437952, cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[C:16]([H:37])([H:38])[H:39])[H:24])[H:26])[N:22]([H:40])/[N:20]=[C:10](/[C:1]#[N:17])\\\\[c:8]2[n:18][n:19][c:9]3[n:21]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:25]', inchi_key='GCFYHIBFHKAVSY-RGEXLXHINA-N'), OptimizationResult(type='optimization', record_id=18437953, cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[C:16]([H:37])([H:38])[H:39])[H:24])[H:26])[N:22]([H:40])/[N:20]=[C:10](/[C:1]#[N:17])\\\\[c:8]2[n:18][n:19][c:9]3[n:21]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:25]', inchi_key='GCFYHIBFHKAVSY-RGEXLXHINA-N'), OptimizationResult(type='optimization', record_id=18437954, cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[C:16]([H:37])([H:38])[H:39])[H:24])[H:26])[N:22]([H:40])/[N:20]=[C:10](/[C:1]#[N:17])\\\\[c:8]2[n:18][n:19][c:9]3[n:21]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:25]', inchi_key='GCFYHIBFHKAVSY-RGEXLXHINA-N'), OptimizationResult(type='optimization', record_id=18437955, cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[C:16]([H:37])([H:38])[H:39])[H:24])[H:26])[N:22]([H:40])/[N:20]=[C:10](/[C:1]#[N:17])\\\\[c:8]2[n:18][n:19][c:9]3[n:21]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:25]', inchi_key='GCFYHIBFHKAVSY-RGEXLXHINA-N'), OptimizationResult(type='optimization', record_id=18437956, cmiles='[H:23][c:2]1[c:4]([c:7]([c:5]([c:3]([c:6]1[C:16]([H:37])([H:38])[H:39])[H:24])[H:26])[N:22]([H:40])/[N:20]=[C:10](/[C:1]#[N:17])\\\\[c:8]2[n:18][n:19][c:9]3[n:21]2[C:15]([C:14]([C:13]([C:12]([C:11]3([H:27])[H:28])([H:29])[H:30])([H:31])[H:32])([H:33])[H:34])([H:35])[H:36])[H:25]', inchi_key='GCFYHIBFHKAVSY-RGEXLXHINA-N'), OptimizationResult(type='optimization', record_id=18437958, cmiles='[H:19][c:2]1[n:13][c:5]([c:4]([s:18]1)/[C:8](=[N:15]/[N:16]([H:29])[c:6]2[c:3]([n:14][c:7]([o:17]2)[C:10]([H:23])([H:24])[H:25])[C:1]#[N:12])/[C:11]([H:26])([H:27])[H:28])[C:9]([H:20])([H:21])[H:22]', inchi_key='PWHDQLXNHRNSAW-VIZOYTHANA-N'), OptimizationResult(type='optimization', record_id=18437959, cmiles='[H:19][c:2]1[n:13][c:5]([c:4]([s:18]1)/[C:8](=[N:15]/[N:16]([H:29])[c:6]2[c:3]([n:14][c:7]([o:17]2)[C:10]([H:23])([H:24])[H:25])[C:1]#[N:12])/[C:11]([H:26])([H:27])[H:28])[C:9]([H:20])([H:21])[H:22]', inchi_key='PWHDQLXNHRNSAW-VIZOYTHANA-N'), OptimizationResult(type='optimization', record_id=18437960, cmiles='[H:19][c:2]1[n:13][c:5]([c:4]([s:18]1)/[C:8](=[N:15]/[N:16]([H:29])[c:6]2[c:3]([n:14][c:7]([o:17]2)[C:10]([H:23])([H:24])[H:25])[C:1]#[N:12])/[C:11]([H:26])([H:27])[H:28])[C:9]([H:20])([H:21])[H:22]', inchi_key='PWHDQLXNHRNSAW-VIZOYTHANA-N'), OptimizationResult(type='optimization', record_id=18437961, cmiles='[H:19][c:2]1[n:13][c:5]([c:4]([s:18]1)/[C:8](=[N:15]/[N:16]([H:29])[c:6]2[c:3]([n:14][c:7]([o:17]2)[C:10]([H:23])([H:24])[H:25])[C:1]#[N:12])/[C:11]([H:26])([H:27])[H:28])[C:9]([H:20])([H:21])[H:22]', inchi_key='PWHDQLXNHRNSAW-VIZOYTHANA-N'), OptimizationResult(type='optimization', record_id=18437962, cmiles='[H:19][c:2]1[n:13][c:5]([c:4]([s:18]1)/[C:8](=[N:15]/[N:16]([H:29])[c:6]2[c:3]([n:14][c:7]([o:17]2)[C:10]([H:23])([H:24])[H:25])[C:1]#[N:12])/[C:11]([H:26])([H:27])[H:28])[C:9]([H:20])([H:21])[H:22]', inchi_key='PWHDQLXNHRNSAW-VIZOYTHANA-N'), OptimizationResult(type='optimization', record_id=18437963, cmiles='[H:19][c:2]1[n:13][c:5]([c:4]([s:18]1)/[C:8](=[N:15]/[N:16]([H:29])[c:6]2[c:3]([n:14][c:7]([o:17]2)[C:10]([H:23])([H:24])[H:25])[C:1]#[N:12])/[C:11]([H:26])([H:27])[H:28])[C:9]([H:20])([H:21])[H:22]', inchi_key='PWHDQLXNHRNSAW-VIZOYTHANA-N'), OptimizationResult(type='optimization', record_id=18437964, cmiles='[H:19][c:2]1[n:13][c:5]([c:4]([s:18]1)/[C:8](=[N:15]/[N:16]([H:29])[c:6]2[c:3]([n:14][c:7]([o:17]2)[C:10]([H:23])([H:24])[H:25])[C:1]#[N:12])/[C:11]([H:26])([H:27])[H:28])[C:9]([H:20])([H:21])[H:22]', inchi_key='PWHDQLXNHRNSAW-VIZOYTHANA-N'), OptimizationResult(type='optimization', record_id=18437965, cmiles='[H:19][c:2]1[n:13][c:5]([c:4]([s:18]1)/[C:8](=[N:15]/[N:16]([H:29])[c:6]2[c:3]([n:14][c:7]([o:17]2)[C:10]([H:23])([H:24])[H:25])[C:1]#[N:12])/[C:11]([H:26])([H:27])[H:28])[C:9]([H:20])([H:21])[H:22]', inchi_key='PWHDQLXNHRNSAW-VIZOYTHANA-N'), OptimizationResult(type='optimization', record_id=18437966, cmiles='[H:19][c:2]1[n:13][c:5]([c:4]([s:18]1)/[C:8](=[N:15]/[N:16]([H:29])[c:6]2[c:3]([n:14][c:7]([o:17]2)[C:10]([H:23])([H:24])[H:25])[C:1]#[N:12])/[C:11]([H:26])([H:27])[H:28])[C:9]([H:20])([H:21])[H:22]', inchi_key='PWHDQLXNHRNSAW-VIZOYTHANA-N'), OptimizationResult(type='optimization', record_id=18437967, cmiles='[H:19][c:2]1[n:13][c:5]([c:4]([s:18]1)/[C:8](=[N:15]/[N:16]([H:29])[c:6]2[c:3]([n:14][c:7]([o:17]2)[C:10]([H:23])([H:24])[H:25])[C:1]#[N:12])/[C:11]([H:26])([H:27])[H:28])[C:9]([H:20])([H:21])[H:22]', inchi_key='PWHDQLXNHRNSAW-VIZOYTHANA-N'), OptimizationResult(type='optimization', record_id=18437968, cmiles='[H:19][c:2]1[n:13][c:5]([c:4]([s:18]1)/[C:8](=[N:15]/[N:16]([H:29])[c:6]2[c:3]([n:14][c:7]([o:17]2)[C:10]([H:23])([H:24])[H:25])[C:1]#[N:12])/[C:11]([H:26])([H:27])[H:28])[C:9]([H:20])([H:21])[H:22]', inchi_key='PWHDQLXNHRNSAW-VIZOYTHANA-N'), OptimizationResult(type='optimization', record_id=18437969, cmiles='[H:19][c:2]1[n:13][c:5]([c:4]([s:18]1)/[C:8](=[N:15]/[N:16]([H:29])[c:6]2[c:3]([n:14][c:7]([o:17]2)[C:10]([H:23])([H:24])[H:25])[C:1]#[N:12])/[C:11]([H:26])([H:27])[H:28])[C:9]([H:20])([H:21])[H:22]', inchi_key='PWHDQLXNHRNSAW-VIZOYTHANA-N'), OptimizationResult(type='optimization', record_id=18437970, cmiles='[H:19][c:2]1[n:13][c:5]([c:4]([s:18]1)/[C:8](=[N:15]/[N:16]([H:29])[c:6]2[c:3]([n:14][c:7]([o:17]2)[C:10]([H:23])([H:24])[H:25])[C:1]#[N:12])/[C:11]([H:26])([H:27])[H:28])[C:9]([H:20])([H:21])[H:22]', inchi_key='PWHDQLXNHRNSAW-VIZOYTHANA-N'), OptimizationResult(type='optimization', record_id=18437971, cmiles='[H:19][c:2]1[n:13][c:5]([c:4]([s:18]1)/[C:8](=[N:15]/[N:16]([H:29])[c:6]2[c:3]([n:14][c:7]([o:17]2)[C:10]([H:23])([H:24])[H:25])[C:1]#[N:12])/[C:11]([H:26])([H:27])[H:28])[C:9]([H:20])([H:21])[H:22]', inchi_key='PWHDQLXNHRNSAW-VIZOYTHANA-N'), OptimizationResult(type='optimization', record_id=18437972, cmiles='[H:19][c:2]1[n:13][c:5]([c:4]([s:18]1)/[C:8](=[N:15]/[N:16]([H:29])[c:6]2[c:3]([n:14][c:7]([o:17]2)[C:10]([H:23])([H:24])[H:25])[C:1]#[N:12])/[C:11]([H:26])([H:27])[H:28])[C:9]([H:20])([H:21])[H:22]', inchi_key='PWHDQLXNHRNSAW-VIZOYTHANA-N'), OptimizationResult(type='optimization', record_id=18437973, cmiles='[H:20][c:2]1[c:4]([c:8]([c:5]([c:3]([c:7]1[C:1]#[N:15])[H:21])[H:23])/[C:12](=[N:18]/[N:19]([H:32])[c:11]2[n:16][c:9]([c:6]([c:10]([n:17]2)[C:14]([H:29])([H:30])[H:31])[H:24])[C:13]([H:26])([H:27])[H:28])/[H:25])[H:22]', inchi_key='JUQSTRULORDUJK-CIDFMABKNA-N'), OptimizationResult(type='optimization', record_id=18437974, cmiles='[H:20][c:2]1[c:4]([c:8]([c:5]([c:3]([c:7]1[C:1]#[N:15])[H:21])[H:23])/[C:12](=[N:18]/[N:19]([H:32])[c:11]2[n:16][c:9]([c:6]([c:10]([n:17]2)[C:14]([H:29])([H:30])[H:31])[H:24])[C:13]([H:26])([H:27])[H:28])/[H:25])[H:22]', inchi_key='JUQSTRULORDUJK-CIDFMABKNA-N'), OptimizationResult(type='optimization', record_id=18437975, cmiles='[H:20][c:2]1[c:4]([c:8]([c:5]([c:3]([c:7]1[C:1]#[N:15])[H:21])[H:23])/[C:12](=[N:18]/[N:19]([H:32])[c:11]2[n:16][c:9]([c:6]([c:10]([n:17]2)[C:14]([H:29])([H:30])[H:31])[H:24])[C:13]([H:26])([H:27])[H:28])/[H:25])[H:22]', inchi_key='JUQSTRULORDUJK-CIDFMABKNA-N'), OptimizationResult(type='optimization', record_id=18437976, cmiles='[H:18][c:2]1[c:3]([c:7]([c:11]([c:10]([c:6]1[H:22])[C:1]#[N:15])[c:14]2[n:16][c:12]3[c:8]([c:4]([c:5]([c:9]([c:13]3[n:17]2[H:26])[H:25])[H:21])[H:20])[H:24])[H:23])[H:19]', inchi_key='QDFTUAOALSHOGT-WYUMXYHSNA-N'), OptimizationResult(type='optimization', record_id=18437977, cmiles='[H:14][c:1]1[c:2]([c:5]([n:7][c:4]([c:3]1[N+:8](=[O:11])[O-:9])[C:6](=[O:10])[O:12][H:16])[Cl:13])[H:15]', inchi_key='MHDMSQFCLBRNES-KZFATGLANA-N'), OptimizationResult(type='optimization', record_id=18437978, cmiles='[H:14][c:1]1[c:2]([c:5]([n:7][c:4]([c:3]1[N+:8](=[O:11])[O-:9])[C:6](=[O:10])[O:12][H:16])[Cl:13])[H:15]', inchi_key='MHDMSQFCLBRNES-KZFATGLANA-N'), OptimizationResult(type='optimization', record_id=18437979, cmiles='[H:14][c:1]1[c:2]([c:5]([n:7][c:4]([c:3]1[N+:8](=[O:11])[O-:9])[C:6](=[O:10])[O:12][H:16])[Cl:13])[H:15]', inchi_key='MHDMSQFCLBRNES-KZFATGLANA-N'), OptimizationResult(type='optimization', record_id=18437980, cmiles='[H:17][c:1]1[c:2]([c:6]([c:8]([c:7]([c:5]1[C:10](=[O:12])[c:9]2[n:11][c:3]([c:4]([s:16]2)[H:20])[H:19])[F:14])[F:15])[F:13])[H:18]', inchi_key='NKNPQQIFIGZDJS-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437981, cmiles='[H:17][c:1]1[c:2]([c:6]([c:8]([c:7]([c:5]1[C:10](=[O:12])[c:9]2[n:11][c:3]([c:4]([s:16]2)[H:20])[H:19])[F:14])[F:15])[F:13])[H:18]', inchi_key='NKNPQQIFIGZDJS-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437982, cmiles='[H:17][c:1]1[c:2]([c:6]([c:8]([c:7]([c:5]1[C:10](=[O:12])[c:9]2[n:11][c:3]([c:4]([s:16]2)[H:20])[H:19])[F:14])[F:15])[F:13])[H:18]', inchi_key='NKNPQQIFIGZDJS-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437983, cmiles='[H:17][c:1]1[c:2]([c:6]([c:8]([c:7]([c:5]1[C:10](=[O:12])[c:9]2[n:11][c:3]([c:4]([s:16]2)[H:20])[H:19])[F:14])[F:15])[F:13])[H:18]', inchi_key='NKNPQQIFIGZDJS-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437984, cmiles='[H:17][c:1]1[c:2]([c:6]([c:8]([c:7]([c:5]1[C:10](=[O:12])[c:9]2[n:11][c:3]([c:4]([s:16]2)[H:20])[H:19])[F:14])[F:15])[F:13])[H:18]', inchi_key='NKNPQQIFIGZDJS-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437985, cmiles='[H:17][c:1]1[c:2]([c:6]([c:8]([c:7]([c:5]1[C:10](=[O:12])[c:9]2[n:11][c:3]([c:4]([s:16]2)[H:20])[H:19])[F:14])[F:15])[F:13])[H:18]', inchi_key='NKNPQQIFIGZDJS-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437986, cmiles='[H:17][c:1]1[c:2]([c:6]([c:8]([c:7]([c:5]1[C:10](=[O:12])[c:9]2[n:11][c:3]([c:4]([s:16]2)[H:20])[H:19])[F:14])[F:15])[F:13])[H:18]', inchi_key='NKNPQQIFIGZDJS-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437987, cmiles='[H:17][c:1]1[c:2]([c:6]([c:8]([c:7]([c:5]1[C:10](=[O:12])[c:9]2[n:11][c:3]([c:4]([s:16]2)[H:20])[H:19])[F:14])[F:15])[F:13])[H:18]', inchi_key='NKNPQQIFIGZDJS-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437988, cmiles='[H:12][c:1]1[c:3]([c:6]([c:4]([c:2]([c:5]1/[C:7](=[N:8]\\\\[O:10][H:18])/[N:9]([H:16])[H:17])[H:13])[H:15])[Br:11])[H:14]', inchi_key='KCHIZOZPSSURRB-RFWIMHESNA-N'), OptimizationResult(type='optimization', record_id=18437989, cmiles='[H:14][c:1]1[c:3]([c:2]([c:4]([c:5]([n:9]1)[Cl:13])[Cl:12])[C@:8]2([C:6]([C:7]([N:10]2[H:20])([H:17])[H:18])([H:15])[H:16])[H:19])[Cl:11]', inchi_key='SWYQIKPWYDXMNF-RXMQYKEDNA-N'), OptimizationResult(type='optimization', record_id=18437990, cmiles='[H:14][c:1]1[c:3]([c:2]([c:4]([c:5]([n:9]1)[Cl:13])[Cl:12])[C@:8]2([C:6]([C:7]([N:10]2[H:20])([H:17])[H:18])([H:15])[H:16])[H:19])[Cl:11]', inchi_key='SWYQIKPWYDXMNF-RXMQYKEDNA-N'), OptimizationResult(type='optimization', record_id=18437991, cmiles='[H:14][c:1]1[c:2]([c:3]([n:9][c:4]([n:8]1)[O:11][C:6]([H:15])([H:16])[H:17])[C:5](=[O:10])[O:12][C:7]([H:18])([H:19])[H:20])[Br:13]', inchi_key='SSCVAIBESXHRRL-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437992, cmiles='[H:14][c:1]1[c:2]([c:3]([n:9][c:4]([n:8]1)[O:11][C:6]([H:15])([H:16])[H:17])[C:5](=[O:10])[O:12][C:7]([H:18])([H:19])[H:20])[Br:13]', inchi_key='SSCVAIBESXHRRL-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437993, cmiles='[H:43][C@@:13]12[C@:15]([C:12]([N@:19]([C:9]([C:8]1([H:33])[H:34])([H:35])[H:36])[C:17]([H:47])([H:48])[H:49])([H:41])[H:42])([C:11]([N:18]([C:10]2([H:37])[H:38])[C:1](=[O:20])[C:14]3([C:6]([C:4]([C:3]([C:5]([C:7]3([H:31])[H:32])([H:27])[H:28])([H:23])[H:24])([H:25])[H:26])([H:29])[H:30])[C:16]([H:44])([H:45])[H:46])([H:39])[H:40])[C:2](=[O:21])[O:22][H:50]', inchi_key='HJYNTEVWPICQOB-KAKQEUFUNA-N'), OptimizationResult(type='optimization', record_id=18438061, cmiles='[H:9][C:3]([H:10])([H:11])[c:1]1[n:5][c:2]([n:7]([n:6]1)[H:14])[C:4]([H:12])([H:13])[N:8]([H:15])[H:16]', inchi_key='YADGRHBCQYSHSZ-FZOZFQFYNA-N'), OptimizationResult(type='optimization', record_id=18437994, cmiles='[H:43][C@@:13]12[C@:15]([C:12]([N@:19]([C:9]([C:8]1([H:33])[H:34])([H:35])[H:36])[C:17]([H:47])([H:48])[H:49])([H:41])[H:42])([C:11]([N:18]([C:10]2([H:37])[H:38])[C:1](=[O:20])[C:14]3([C:6]([C:4]([C:3]([C:5]([C:7]3([H:31])[H:32])([H:27])[H:28])([H:23])[H:24])([H:25])[H:26])([H:29])[H:30])[C:16]([H:44])([H:45])[H:46])([H:39])[H:40])[C:2](=[O:21])[O:22][H:50]', inchi_key='HJYNTEVWPICQOB-KAKQEUFUNA-N'), OptimizationResult(type='optimization', record_id=18437995, cmiles='[H:43][C@@:13]12[C@:15]([C:12]([N@:19]([C:9]([C:8]1([H:33])[H:34])([H:35])[H:36])[C:17]([H:47])([H:48])[H:49])([H:41])[H:42])([C:11]([N:18]([C:10]2([H:37])[H:38])[C:1](=[O:20])[C:14]3([C:6]([C:4]([C:3]([C:5]([C:7]3([H:31])[H:32])([H:27])[H:28])([H:23])[H:24])([H:25])[H:26])([H:29])[H:30])[C:16]([H:44])([H:45])[H:46])([H:39])[H:40])[C:2](=[O:21])[O:22][H:50]', inchi_key='HJYNTEVWPICQOB-KAKQEUFUNA-N'), OptimizationResult(type='optimization', record_id=18437996, cmiles='[H:43][C@@:13]12[C@:15]([C:12]([N@:19]([C:9]([C:8]1([H:33])[H:34])([H:35])[H:36])[C:17]([H:47])([H:48])[H:49])([H:41])[H:42])([C:11]([N:18]([C:10]2([H:37])[H:38])[C:1](=[O:20])[C:14]3([C:6]([C:4]([C:3]([C:5]([C:7]3([H:31])[H:32])([H:27])[H:28])([H:23])[H:24])([H:25])[H:26])([H:29])[H:30])[C:16]([H:44])([H:45])[H:46])([H:39])[H:40])[C:2](=[O:21])[O:22][H:50]', inchi_key='HJYNTEVWPICQOB-KAKQEUFUNA-N'), OptimizationResult(type='optimization', record_id=18437997, cmiles='[H:19][c:1]1[c:2]([c:5]2[c:6]([c:8]([c:3]1[H:21])[Br:18])[n:14]([c:4]([c:7]2[O:16][H:32])[H:22])[C:9](=[O:15])[O:17][C:13]([C:10]([H:23])([H:24])[H:25])([C:11]([H:26])([H:27])[H:28])[C:12]([H:29])([H:30])[H:31])[H:20]', inchi_key='NVGOTYUVLHTFSJ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437998, cmiles='[H:19][c:1]1[c:2]([c:5]2[c:6]([c:8]([c:3]1[H:21])[Br:18])[n:14]([c:4]([c:7]2[O:16][H:32])[H:22])[C:9](=[O:15])[O:17][C:13]([C:10]([H:23])([H:24])[H:25])([C:11]([H:26])([H:27])[H:28])[C:12]([H:29])([H:30])[H:31])[H:20]', inchi_key='NVGOTYUVLHTFSJ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18437999, cmiles='[H:15][c:1]1[c:2]([c:5]([s:13][c:3]1[H:17])/[C:8](=[N:11]\\\\[N:12]([H:23])[c:7]2[n:10][c:6]([c:4]([s:14]2)[H:18])[C:9]([H:20])([H:21])[H:22])/[H:19])[H:16]', inchi_key='GAHVWBBCLMJFJM-QYFZGZIANA-N'), OptimizationResult(type='optimization', record_id=18438000, cmiles='[H:15][c:1]1[c:2]([c:5]([s:13][c:3]1[H:17])/[C:8](=[N:11]\\\\[N:12]([H:23])[c:7]2[n:10][c:6]([c:4]([s:14]2)[H:18])[C:9]([H:20])([H:21])[H:22])/[H:19])[H:16]', inchi_key='GAHVWBBCLMJFJM-QYFZGZIANA-N'), OptimizationResult(type='optimization', record_id=18438001, cmiles='[H:15][c:1]1[c:2]([c:5]([s:13][c:3]1[H:17])/[C:8](=[N:11]\\\\[N:12]([H:23])[c:7]2[n:10][c:6]([c:4]([s:14]2)[H:18])[C:9]([H:20])([H:21])[H:22])/[H:19])[H:16]', inchi_key='GAHVWBBCLMJFJM-QYFZGZIANA-N'), OptimizationResult(type='optimization', record_id=18438002, cmiles='[H:15][c:1]1[c:2]([c:5]([s:13][c:3]1[H:17])/[C:8](=[N:11]\\\\[N:12]([H:23])[c:7]2[n:10][c:6]([c:4]([s:14]2)[H:18])[C:9]([H:20])([H:21])[H:22])/[H:19])[H:16]', inchi_key='GAHVWBBCLMJFJM-QYFZGZIANA-N'), OptimizationResult(type='optimization', record_id=18438003, cmiles='[H:15][c:1]1[c:2]([c:5]([s:13][c:3]1[H:17])/[C:8](=[N:11]\\\\[N:12]([H:23])[c:7]2[n:10][c:6]([c:4]([s:14]2)[H:18])[C:9]([H:20])([H:21])[H:22])/[H:19])[H:16]', inchi_key='GAHVWBBCLMJFJM-QYFZGZIANA-N'), OptimizationResult(type='optimization', record_id=18438004, cmiles='[H:15][c:1]1[c:2]([c:5]([s:13][c:3]1[H:17])/[C:8](=[N:11]\\\\[N:12]([H:23])[c:7]2[n:10][c:6]([c:4]([s:14]2)[H:18])[C:9]([H:20])([H:21])[H:22])/[H:19])[H:16]', inchi_key='GAHVWBBCLMJFJM-QYFZGZIANA-N'), OptimizationResult(type='optimization', record_id=18438005, cmiles='[H:15][c:1]1[c:2]([c:5]([s:13][c:3]1[H:17])/[C:8](=[N:11]\\\\[N:12]([H:23])[c:7]2[n:10][c:6]([c:4]([s:14]2)[H:18])[C:9]([H:20])([H:21])[H:22])/[H:19])[H:16]', inchi_key='GAHVWBBCLMJFJM-QYFZGZIANA-N'), OptimizationResult(type='optimization', record_id=18438006, cmiles='[H:15][c:1]1[c:2]([c:5]([s:13][c:3]1[H:17])/[C:8](=[N:11]\\\\[N:12]([H:23])[c:7]2[n:10][c:6]([c:4]([s:14]2)[H:18])[C:9]([H:20])([H:21])[H:22])/[H:19])[H:16]', inchi_key='GAHVWBBCLMJFJM-QYFZGZIANA-N'), OptimizationResult(type='optimization', record_id=18438007, cmiles='[H:15][c:1]1[c:2]([c:5]([s:13][c:3]1[H:17])/[C:8](=[N:11]\\\\[N:12]([H:23])[c:7]2[n:10][c:6]([c:4]([s:14]2)[H:18])[C:9]([H:20])([H:21])[H:22])/[H:19])[H:16]', inchi_key='GAHVWBBCLMJFJM-QYFZGZIANA-N'), OptimizationResult(type='optimization', record_id=18438008, cmiles='[H:15][c:1]1[c:2]([c:5]([s:13][c:3]1[H:17])/[C:8](=[N:11]\\\\[N:12]([H:23])[c:7]2[n:10][c:6]([c:4]([s:14]2)[H:18])[C:9]([H:20])([H:21])[H:22])/[H:19])[H:16]', inchi_key='GAHVWBBCLMJFJM-QYFZGZIANA-N'), OptimizationResult(type='optimization', record_id=18438009, cmiles='[H:15][c:1]1[c:2]([c:5]([s:13][c:3]1[H:17])/[C:8](=[N:11]\\\\[N:12]([H:23])[c:7]2[n:10][c:6]([c:4]([s:14]2)[H:18])[C:9]([H:20])([H:21])[H:22])/[H:19])[H:16]', inchi_key='GAHVWBBCLMJFJM-QYFZGZIANA-N'), OptimizationResult(type='optimization', record_id=18438010, cmiles='[H:15][c:1]1[c:2]([c:5]([s:13][c:3]1[H:17])/[C:8](=[N:11]\\\\[N:12]([H:23])[c:7]2[n:10][c:6]([c:4]([s:14]2)[H:18])[C:9]([H:20])([H:21])[H:22])/[H:19])[H:16]', inchi_key='GAHVWBBCLMJFJM-QYFZGZIANA-N'), OptimizationResult(type='optimization', record_id=18438011, cmiles='[H:15][c:1]1[c:2]([c:5]([s:13][c:3]1[H:17])/[C:8](=[N:11]\\\\[N:12]([H:23])[c:7]2[n:10][c:6]([c:4]([s:14]2)[H:18])[C:9]([H:20])([H:21])[H:22])/[H:19])[H:16]', inchi_key='GAHVWBBCLMJFJM-QYFZGZIANA-N'), OptimizationResult(type='optimization', record_id=18438012, cmiles='[H:8][c:1]1[c:2]([s:7][c:3]([n:5]1)[C:4](=[O:6])[H:10])[H:9]', inchi_key='ZGTFNNUASMWGTM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438058, cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[N+:12](=[O:16])[O-:14])[H:21])[c:7]2[n:9][c:8]([n:10][n:11]2[H:22])[N+:13](=[O:17])[O-:15])[H:19]', inchi_key='NGLKJOZBEWWSRB-KZFATGLANA-N'), OptimizationResult(type='optimization', record_id=18438059, cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[N+:12](=[O:16])[O-:14])[H:21])[c:7]2[n:9][c:8]([n:10][n:11]2[H:22])[N+:13](=[O:17])[O-:15])[H:19]', inchi_key='NGLKJOZBEWWSRB-KZFATGLANA-N'), OptimizationResult(type='optimization', record_id=18438060, cmiles='[H:9][C:3]([H:10])([H:11])[c:1]1[n:5][c:2]([n:7]([n:6]1)[H:14])[C:4]([H:12])([H:13])[N:8]([H:15])[H:16]', inchi_key='YADGRHBCQYSHSZ-FZOZFQFYNA-N'), OptimizationResult(type='optimization', record_id=18438064, cmiles='[H:21][C:5]1([C:6]([C:10]([C:12]2([C:9]1([H:29])[H:30])[C:3](=[O:18])[N:17]([C:4](=[O:19])[N:16]2[H:36])[C:13]([H:34])([H:35])[c:2]3[n:14][c:1]([o:20][n:15]3)[C:11]4([C:7]([C:8]4([H:27])[H:28])([H:25])[H:26])[H:33])([H:31])[H:32])([H:23])[H:24])[H:22]', inchi_key='RHLZHSRZAQYIPB-YAQRNVERNA-N'), OptimizationResult(type='optimization', record_id=18438065, cmiles='[H:21][C:5]1([C:6]([C:10]([C:12]2([C:9]1([H:29])[H:30])[C:3](=[O:18])[N:17]([C:4](=[O:19])[N:16]2[H:36])[C:13]([H:34])([H:35])[c:2]3[n:14][c:1]([o:20][n:15]3)[C:11]4([C:7]([C:8]4([H:27])[H:28])([H:25])[H:26])[H:33])([H:31])[H:32])([H:23])[H:24])[H:22]', inchi_key='RHLZHSRZAQYIPB-YAQRNVERNA-N'), OptimizationResult(type='optimization', record_id=18438066, cmiles='[H:21][C:5]1([C:6]([C:10]([C:12]2([C:9]1([H:29])[H:30])[C:3](=[O:18])[N:17]([C:4](=[O:19])[N:16]2[H:36])[C:13]([H:34])([H:35])[c:2]3[n:14][c:1]([o:20][n:15]3)[C:11]4([C:7]([C:8]4([H:27])[H:28])([H:25])[H:26])[H:33])([H:31])[H:32])([H:23])[H:24])[H:22]', inchi_key='RHLZHSRZAQYIPB-YAQRNVERNA-N'), OptimizationResult(type='optimization', record_id=18438067, cmiles='[H:21][C:5]1([C:6]([C:10]([C:12]2([C:9]1([H:29])[H:30])[C:3](=[O:18])[N:17]([C:4](=[O:19])[N:16]2[H:36])[C:13]([H:34])([H:35])[c:2]3[n:14][c:1]([o:20][n:15]3)[C:11]4([C:7]([C:8]4([H:27])[H:28])([H:25])[H:26])[H:33])([H:31])[H:32])([H:23])[H:24])[H:22]', inchi_key='RHLZHSRZAQYIPB-YAQRNVERNA-N'), OptimizationResult(type='optimization', record_id=18438068, cmiles='[H:21][C:5]1([C:6]([C:10]([C:12]2([C:9]1([H:29])[H:30])[C:3](=[O:18])[N:17]([C:4](=[O:19])[N:16]2[H:36])[C:13]([H:34])([H:35])[c:2]3[n:14][c:1]([o:20][n:15]3)[C:11]4([C:7]([C:8]4([H:27])[H:28])([H:25])[H:26])[H:33])([H:31])[H:32])([H:23])[H:24])[H:22]', inchi_key='RHLZHSRZAQYIPB-YAQRNVERNA-N'), OptimizationResult(type='optimization', record_id=18438069, cmiles='[H:21][C:5]1([C:6]([C:10]([C:12]2([C:9]1([H:29])[H:30])[C:3](=[O:18])[N:17]([C:4](=[O:19])[N:16]2[H:36])[C:13]([H:34])([H:35])[c:2]3[n:14][c:1]([o:20][n:15]3)[C:11]4([C:7]([C:8]4([H:27])[H:28])([H:25])[H:26])[H:33])([H:31])[H:32])([H:23])[H:24])[H:22]', inchi_key='RHLZHSRZAQYIPB-YAQRNVERNA-N'), OptimizationResult(type='optimization', record_id=18438070, cmiles='[H:21][C:5]1([C:6]([C:10]([C:12]2([C:9]1([H:29])[H:30])[C:3](=[O:18])[N:17]([C:4](=[O:19])[N:16]2[H:36])[C:13]([H:34])([H:35])[c:2]3[n:14][c:1]([o:20][n:15]3)[C:11]4([C:7]([C:8]4([H:27])[H:28])([H:25])[H:26])[H:33])([H:31])[H:32])([H:23])[H:24])[H:22]', inchi_key='RHLZHSRZAQYIPB-YAQRNVERNA-N'), OptimizationResult(type='optimization', record_id=18438071, cmiles='[H:21][C:5]1([C:6]([C:10]([C:12]2([C:9]1([H:29])[H:30])[C:3](=[O:18])[N:17]([C:4](=[O:19])[N:16]2[H:36])[C:13]([H:34])([H:35])[c:2]3[n:14][c:1]([o:20][n:15]3)[C:11]4([C:7]([C:8]4([H:27])[H:28])([H:25])[H:26])[H:33])([H:31])[H:32])([H:23])[H:24])[H:22]', inchi_key='RHLZHSRZAQYIPB-YAQRNVERNA-N'), OptimizationResult(type='optimization', record_id=18438072, cmiles='[H:21][C:5]1([C:6]([C:10]([C:12]2([C:9]1([H:29])[H:30])[C:3](=[O:18])[N:17]([C:4](=[O:19])[N:16]2[H:36])[C:13]([H:34])([H:35])[c:2]3[n:14][c:1]([o:20][n:15]3)[C:11]4([C:7]([C:8]4([H:27])[H:28])([H:25])[H:26])[H:33])([H:31])[H:32])([H:23])[H:24])[H:22]', inchi_key='RHLZHSRZAQYIPB-YAQRNVERNA-N'), OptimizationResult(type='optimization', record_id=18438073, cmiles='[H:21][C:5]1([C:6]([C:10]([C:12]2([C:9]1([H:29])[H:30])[C:3](=[O:18])[N:17]([C:4](=[O:19])[N:16]2[H:36])[C:13]([H:34])([H:35])[c:2]3[n:14][c:1]([o:20][n:15]3)[C:11]4([C:7]([C:8]4([H:27])[H:28])([H:25])[H:26])[H:33])([H:31])[H:32])([H:23])[H:24])[H:22]', inchi_key='RHLZHSRZAQYIPB-YAQRNVERNA-N'), OptimizationResult(type='optimization', record_id=18438074, cmiles='[H:21][C:5]1([C:6]([C:10]([C:12]2([C:9]1([H:29])[H:30])[C:3](=[O:18])[N:17]([C:4](=[O:19])[N:16]2[H:36])[C:13]([H:34])([H:35])[c:2]3[n:14][c:1]([o:20][n:15]3)[C:11]4([C:7]([C:8]4([H:27])[H:28])([H:25])[H:26])[H:33])([H:31])[H:32])([H:23])[H:24])[H:22]', inchi_key='RHLZHSRZAQYIPB-YAQRNVERNA-N'), OptimizationResult(type='optimization', record_id=18438075, cmiles='[H:21][C:5]1([C:6]([C:10]([C:12]2([C:9]1([H:29])[H:30])[C:3](=[O:18])[N:17]([C:4](=[O:19])[N:16]2[H:36])[C:13]([H:34])([H:35])[c:2]3[n:14][c:1]([o:20][n:15]3)[C:11]4([C:7]([C:8]4([H:27])[H:28])([H:25])[H:26])[H:33])([H:31])[H:32])([H:23])[H:24])[H:22]', inchi_key='RHLZHSRZAQYIPB-YAQRNVERNA-N'), OptimizationResult(type='optimization', record_id=18438076, cmiles='[H:21][C:5]1([C:6]([C:10]([C:12]2([C:9]1([H:29])[H:30])[C:3](=[O:18])[N:17]([C:4](=[O:19])[N:16]2[H:36])[C:13]([H:34])([H:35])[c:2]3[n:14][c:1]([o:20][n:15]3)[C:11]4([C:7]([C:8]4([H:27])[H:28])([H:25])[H:26])[H:33])([H:31])[H:32])([H:23])[H:24])[H:22]', inchi_key='RHLZHSRZAQYIPB-YAQRNVERNA-N'), OptimizationResult(type='optimization', record_id=18438077, cmiles='[H:21][C:5]1([C:6]([C:10]([C:12]2([C:9]1([H:29])[H:30])[C:3](=[O:18])[N:17]([C:4](=[O:19])[N:16]2[H:36])[C:13]([H:34])([H:35])[c:2]3[n:14][c:1]([o:20][n:15]3)[C:11]4([C:7]([C:8]4([H:27])[H:28])([H:25])[H:26])[H:33])([H:31])[H:32])([H:23])[H:24])[H:22]', inchi_key='RHLZHSRZAQYIPB-YAQRNVERNA-N'), OptimizationResult(type='optimization', record_id=18438078, cmiles='[H:13][c:1]1[c:2]([c:5]([c:6]([c:3]([c:4]1/[C:7](=[N:8]\\\\[O:10][H:18])/[N:9]([H:16])[H:17])[H:15])[Br:12])[F:11])[H:14]', inchi_key='VDRMGMVSAHIQPD-JYPIBDAINA-N'), OptimizationResult(type='optimization', record_id=18438079, cmiles='[H:13][c:1]1[c:2]([c:5]([c:6]([c:3]([c:4]1/[C:7](=[N:8]\\\\[O:10][H:18])/[N:9]([H:16])[H:17])[H:15])[Br:12])[F:11])[H:14]', inchi_key='VDRMGMVSAHIQPD-JYPIBDAINA-N'), OptimizationResult(type='optimization', record_id=18438080, cmiles='[H:26][c:1]1[c:2]([c:4]([c:8]2[c:7]([c:3]1[H:28])[c:5]([c:6]([c:11]([c:9]2/[C:17](=[N:19]/[c:10]3[c:12]([c:14]([c:16]([c:15]([c:13]3[F:22])[F:24])[F:25])[F:23])[F:21])/[H:32])[O:20][C:18]([H:33])([H:34])[H:35])[H:31])[H:30])[H:29])[H:27]', inchi_key='SWGKJUBQDOWRBA-KTZMUZOWNA-N'), OptimizationResult(type='optimization', record_id=18438081, cmiles='[H:26][c:1]1[c:2]([c:4]([c:8]2[c:7]([c:3]1[H:28])[c:5]([c:6]([c:11]([c:9]2/[C:17](=[N:19]/[c:10]3[c:12]([c:14]([c:16]([c:15]([c:13]3[F:22])[F:24])[F:25])[F:23])[F:21])/[H:32])[O:20][C:18]([H:33])([H:34])[H:35])[H:31])[H:30])[H:29])[H:27]', inchi_key='SWGKJUBQDOWRBA-KTZMUZOWNA-N'), OptimizationResult(type='optimization', record_id=18438082, cmiles='[H:26][c:1]1[c:2]([c:4]([c:8]2[c:7]([c:3]1[H:28])[c:5]([c:6]([c:11]([c:9]2/[C:17](=[N:19]/[c:10]3[c:12]([c:14]([c:16]([c:15]([c:13]3[F:22])[F:24])[F:25])[F:23])[F:21])/[H:32])[O:20][C:18]([H:33])([H:34])[H:35])[H:31])[H:30])[H:29])[H:27]', inchi_key='SWGKJUBQDOWRBA-KTZMUZOWNA-N'), OptimizationResult(type='optimization', record_id=18438083, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[c:7]3[c:10]([n:20]2[H:40])[C:14]([C:17]([N:21]([C:13]3([H:29])[H:30])[C:12](=[O:22])[c:9]4[c:5]([c:11]([o:23][n:19]4)[C:18]5([C:15]([C:16]5([H:35])[H:36])([H:33])[H:34])[H:39])[H:28])([H:37])[H:38])([H:31])[H:32])[H:27])[H:25]', inchi_key='OJOHWWUCBXZVHB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438084, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[c:7]3[c:10]([n:20]2[H:40])[C:14]([C:17]([N:21]([C:13]3([H:29])[H:30])[C:12](=[O:22])[c:9]4[c:5]([c:11]([o:23][n:19]4)[C:18]5([C:15]([C:16]5([H:35])[H:36])([H:33])[H:34])[H:39])[H:28])([H:37])[H:38])([H:31])[H:32])[H:27])[H:25]', inchi_key='OJOHWWUCBXZVHB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438085, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[c:7]3[c:10]([n:20]2[H:40])[C:14]([C:17]([N:21]([C:13]3([H:29])[H:30])[C:12](=[O:22])[c:9]4[c:5]([c:11]([o:23][n:19]4)[C:18]5([C:15]([C:16]5([H:35])[H:36])([H:33])[H:34])[H:39])[H:28])([H:37])[H:38])([H:31])[H:32])[H:27])[H:25]', inchi_key='OJOHWWUCBXZVHB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438086, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[c:7]3[c:10]([n:20]2[H:40])[C:14]([C:17]([N:21]([C:13]3([H:29])[H:30])[C:12](=[O:22])[c:9]4[c:5]([c:11]([o:23][n:19]4)[C:18]5([C:15]([C:16]5([H:35])[H:36])([H:33])[H:34])[H:39])[H:28])([H:37])[H:38])([H:31])[H:32])[H:27])[H:25]', inchi_key='OJOHWWUCBXZVHB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438087, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[c:7]3[c:10]([n:20]2[H:40])[C:14]([C:17]([N:21]([C:13]3([H:29])[H:30])[C:12](=[O:22])[c:9]4[c:5]([c:11]([o:23][n:19]4)[C:18]5([C:15]([C:16]5([H:35])[H:36])([H:33])[H:34])[H:39])[H:28])([H:37])[H:38])([H:31])[H:32])[H:27])[H:25]', inchi_key='OJOHWWUCBXZVHB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438088, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[c:7]3[c:10]([n:20]2[H:40])[C:14]([C:17]([N:21]([C:13]3([H:29])[H:30])[C:12](=[O:22])[c:9]4[c:5]([c:11]([o:23][n:19]4)[C:18]5([C:15]([C:16]5([H:35])[H:36])([H:33])[H:34])[H:39])[H:28])([H:37])[H:38])([H:31])[H:32])[H:27])[H:25]', inchi_key='OJOHWWUCBXZVHB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438089, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[c:7]3[c:10]([n:20]2[H:40])[C:14]([C:17]([N:21]([C:13]3([H:29])[H:30])[C:12](=[O:22])[c:9]4[c:5]([c:11]([o:23][n:19]4)[C:18]5([C:15]([C:16]5([H:35])[H:36])([H:33])[H:34])[H:39])[H:28])([H:37])[H:38])([H:31])[H:32])[H:27])[H:25]', inchi_key='OJOHWWUCBXZVHB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438090, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[c:7]3[c:10]([n:20]2[H:40])[C:14]([C:17]([N:21]([C:13]3([H:29])[H:30])[C:12](=[O:22])[c:9]4[c:5]([c:11]([o:23][n:19]4)[C:18]5([C:15]([C:16]5([H:35])[H:36])([H:33])[H:34])[H:39])[H:28])([H:37])[H:38])([H:31])[H:32])[H:27])[H:25]', inchi_key='OJOHWWUCBXZVHB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438091, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[c:7]3[c:10]([n:20]2[H:40])[C:14]([C:17]([N:21]([C:13]3([H:29])[H:30])[C:12](=[O:22])[c:9]4[c:5]([c:11]([o:23][n:19]4)[C:18]5([C:15]([C:16]5([H:35])[H:36])([H:33])[H:34])[H:39])[H:28])([H:37])[H:38])([H:31])[H:32])[H:27])[H:25]', inchi_key='OJOHWWUCBXZVHB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438092, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[c:7]3[c:10]([n:20]2[H:40])[C:14]([C:17]([N:21]([C:13]3([H:29])[H:30])[C:12](=[O:22])[c:9]4[c:5]([c:11]([o:23][n:19]4)[C:18]5([C:15]([C:16]5([H:35])[H:36])([H:33])[H:34])[H:39])[H:28])([H:37])[H:38])([H:31])[H:32])[H:27])[H:25]', inchi_key='OJOHWWUCBXZVHB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438093, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[c:7]3[c:10]([n:20]2[H:40])[C:14]([C:17]([N:21]([C:13]3([H:29])[H:30])[C:12](=[O:22])[c:9]4[c:5]([c:11]([o:23][n:19]4)[C:18]5([C:15]([C:16]5([H:35])[H:36])([H:33])[H:34])[H:39])[H:28])([H:37])[H:38])([H:31])[H:32])[H:27])[H:25]', inchi_key='OJOHWWUCBXZVHB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438094, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[c:7]3[c:10]([n:20]2[H:40])[C:14]([C:17]([N:21]([C:13]3([H:29])[H:30])[C:12](=[O:22])[c:9]4[c:5]([c:11]([o:23][n:19]4)[C:18]5([C:15]([C:16]5([H:35])[H:36])([H:33])[H:34])[H:39])[H:28])([H:37])[H:38])([H:31])[H:32])[H:27])[H:25]', inchi_key='OJOHWWUCBXZVHB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438095, cmiles='[H:24][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:26])[c:7]3[c:10]([n:20]2[H:40])[C:14]([C:17]([N:21]([C:13]3([H:29])[H:30])[C:12](=[O:22])[c:9]4[c:5]([c:11]([o:23][n:19]4)[C:18]5([C:15]([C:16]5([H:35])[H:36])([H:33])[H:34])[H:39])[H:28])([H:37])[H:38])([H:31])[H:32])[H:27])[H:25]', inchi_key='OJOHWWUCBXZVHB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438096, cmiles='[H:20][c:1]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:24])/[C:14](=[N:16]\\\\[N:17]([H:29])[c:13]2[n:15][c:10]3[c:6]([c:2]([c:3]([c:7]([c:11]3[o:18]2)[H:26])[H:22])[H:21])[H:25])/[H:28])[Br:19])[H:27])[H:23]', inchi_key='RCWXPSMXNMRUDU-LHUZRVHENA-N'), OptimizationResult(type='optimization', record_id=18438097, cmiles='[H:20][c:1]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:24])/[C:14](=[N:16]\\\\[N:17]([H:29])[c:13]2[n:15][c:10]3[c:6]([c:2]([c:3]([c:7]([c:11]3[o:18]2)[H:26])[H:22])[H:21])[H:25])/[H:28])[Br:19])[H:27])[H:23]', inchi_key='RCWXPSMXNMRUDU-LHUZRVHENA-N'), OptimizationResult(type='optimization', record_id=18438098, cmiles='[H:20][c:1]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:24])/[C:14](=[N:16]\\\\[N:17]([H:29])[c:13]2[n:15][c:10]3[c:6]([c:2]([c:3]([c:7]([c:11]3[o:18]2)[H:26])[H:22])[H:21])[H:25])/[H:28])[Br:19])[H:27])[H:23]', inchi_key='RCWXPSMXNMRUDU-LHUZRVHENA-N'), OptimizationResult(type='optimization', record_id=18438099, cmiles='[H:20][c:1]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:24])/[C:14](=[N:16]\\\\[N:17]([H:29])[c:13]2[n:15][c:10]3[c:6]([c:2]([c:3]([c:7]([c:11]3[o:18]2)[H:26])[H:22])[H:21])[H:25])/[H:28])[Br:19])[H:27])[H:23]', inchi_key='RCWXPSMXNMRUDU-LHUZRVHENA-N'), OptimizationResult(type='optimization', record_id=18438100, cmiles='[H:20][c:1]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:24])/[C:14](=[N:16]\\\\[N:17]([H:29])[c:13]2[n:15][c:10]3[c:6]([c:2]([c:3]([c:7]([c:11]3[o:18]2)[H:26])[H:22])[H:21])[H:25])/[H:28])[Br:19])[H:27])[H:23]', inchi_key='RCWXPSMXNMRUDU-LHUZRVHENA-N'), OptimizationResult(type='optimization', record_id=18438101, cmiles='[H:20][c:1]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:24])/[C:14](=[N:16]\\\\[N:17]([H:29])[c:13]2[n:15][c:10]3[c:6]([c:2]([c:3]([c:7]([c:11]3[o:18]2)[H:26])[H:22])[H:21])[H:25])/[H:28])[Br:19])[H:27])[H:23]', inchi_key='RCWXPSMXNMRUDU-LHUZRVHENA-N'), OptimizationResult(type='optimization', record_id=18438102, cmiles='[H:20][c:1]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:24])/[C:14](=[N:16]\\\\[N:17]([H:29])[c:13]2[n:15][c:10]3[c:6]([c:2]([c:3]([c:7]([c:11]3[o:18]2)[H:26])[H:22])[H:21])[H:25])/[H:28])[Br:19])[H:27])[H:23]', inchi_key='RCWXPSMXNMRUDU-LHUZRVHENA-N'), OptimizationResult(type='optimization', record_id=18438103, cmiles='[H:20][c:1]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:24])/[C:14](=[N:16]\\\\[N:17]([H:29])[c:13]2[n:15][c:10]3[c:6]([c:2]([c:3]([c:7]([c:11]3[o:18]2)[H:26])[H:22])[H:21])[H:25])/[H:28])[Br:19])[H:27])[H:23]', inchi_key='RCWXPSMXNMRUDU-LHUZRVHENA-N'), OptimizationResult(type='optimization', record_id=18438104, cmiles='[H:20][c:1]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:24])/[C:14](=[N:16]\\\\[N:17]([H:29])[c:13]2[n:15][c:10]3[c:6]([c:2]([c:3]([c:7]([c:11]3[o:18]2)[H:26])[H:22])[H:21])[H:25])/[H:28])[Br:19])[H:27])[H:23]', inchi_key='RCWXPSMXNMRUDU-LHUZRVHENA-N'), OptimizationResult(type='optimization', record_id=18438105, cmiles='[H:20][c:1]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:24])/[C:14](=[N:16]\\\\[N:17]([H:29])[c:13]2[n:15][c:10]3[c:6]([c:2]([c:3]([c:7]([c:11]3[o:18]2)[H:26])[H:22])[H:21])[H:25])/[H:28])[Br:19])[H:27])[H:23]', inchi_key='RCWXPSMXNMRUDU-LHUZRVHENA-N'), OptimizationResult(type='optimization', record_id=18438106, cmiles='[H:20][c:1]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:24])/[C:14](=[N:16]\\\\[N:17]([H:29])[c:13]2[n:15][c:10]3[c:6]([c:2]([c:3]([c:7]([c:11]3[o:18]2)[H:26])[H:22])[H:21])[H:25])/[H:28])[Br:19])[H:27])[H:23]', inchi_key='RCWXPSMXNMRUDU-LHUZRVHENA-N'), OptimizationResult(type='optimization', record_id=18438107, cmiles='[H:20][c:1]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:24])/[C:14](=[N:16]\\\\[N:17]([H:29])[c:13]2[n:15][c:10]3[c:6]([c:2]([c:3]([c:7]([c:11]3[o:18]2)[H:26])[H:22])[H:21])[H:25])/[H:28])[Br:19])[H:27])[H:23]', inchi_key='RCWXPSMXNMRUDU-LHUZRVHENA-N'), OptimizationResult(type='optimization', record_id=18438108, cmiles='[H:20][c:1]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:24])/[C:14](=[N:16]\\\\[N:17]([H:29])[c:13]2[n:15][c:10]3[c:6]([c:2]([c:3]([c:7]([c:11]3[o:18]2)[H:26])[H:22])[H:21])[H:25])/[H:28])[Br:19])[H:27])[H:23]', inchi_key='RCWXPSMXNMRUDU-LHUZRVHENA-N'), OptimizationResult(type='optimization', record_id=18438109, cmiles='[H:20][c:1]1[c:2]([c:7]([c:4]([c:9]([c:3]1[H:22])[Cl:19])[H:23])[N:15]([H:29])/[N:14]=[C:12](\\\\[H:25])/[c:6]2[c:8]([c:5]([c:10]([o:17][c:11]2=[O:16])[C:13]([H:26])([H:27])[H:28])[H:24])[O:18][H:30])[H:21]', inchi_key='HQNCBAFTTWGXIT-VIZOYTHANA-N'), OptimizationResult(type='optimization', record_id=18438110, cmiles='[H:20][c:1]1[c:2]([c:7]([c:4]([c:9]([c:3]1[H:22])[Cl:19])[H:23])[N:15]([H:29])/[N:14]=[C:12](\\\\[H:25])/[c:6]2[c:8]([c:5]([c:10]([o:17][c:11]2=[O:16])[C:13]([H:26])([H:27])[H:28])[H:24])[O:18][H:30])[H:21]', inchi_key='HQNCBAFTTWGXIT-VIZOYTHANA-N'), OptimizationResult(type='optimization', record_id=18438111, cmiles='[H:20][c:1]1[c:2]([c:7]([c:4]([c:9]([c:3]1[H:22])[Cl:19])[H:23])[N:15]([H:29])/[N:14]=[C:12](\\\\[H:25])/[c:6]2[c:8]([c:5]([c:10]([o:17][c:11]2=[O:16])[C:13]([H:26])([H:27])[H:28])[H:24])[O:18][H:30])[H:21]', inchi_key='HQNCBAFTTWGXIT-VIZOYTHANA-N'), OptimizationResult(type='optimization', record_id=18438112, cmiles='[H:20][c:1]1[c:2]([c:7]([c:4]([c:9]([c:3]1[H:22])[Cl:19])[H:23])[N:15]([H:29])/[N:14]=[C:12](\\\\[H:25])/[c:6]2[c:8]([c:5]([c:10]([o:17][c:11]2=[O:16])[C:13]([H:26])([H:27])[H:28])[H:24])[O:18][H:30])[H:21]', inchi_key='HQNCBAFTTWGXIT-VIZOYTHANA-N'), OptimizationResult(type='optimization', record_id=18438113, cmiles='[H:20][c:1]1[c:2]([c:7]([c:4]([c:9]([c:3]1[H:22])[Cl:19])[H:23])[N:15]([H:29])/[N:14]=[C:12](\\\\[H:25])/[c:6]2[c:8]([c:5]([c:10]([o:17][c:11]2=[O:16])[C:13]([H:26])([H:27])[H:28])[H:24])[O:18][H:30])[H:21]', inchi_key='HQNCBAFTTWGXIT-VIZOYTHANA-N'), OptimizationResult(type='optimization', record_id=18438114, cmiles='[H:20][c:1]1[c:2]([c:7]([c:4]([c:9]([c:3]1[H:22])[Cl:19])[H:23])[N:15]([H:29])/[N:14]=[C:12](\\\\[H:25])/[c:6]2[c:8]([c:5]([c:10]([o:17][c:11]2=[O:16])[C:13]([H:26])([H:27])[H:28])[H:24])[O:18][H:30])[H:21]', inchi_key='HQNCBAFTTWGXIT-VIZOYTHANA-N'), OptimizationResult(type='optimization', record_id=18438115, cmiles='[H:20][c:1]1[c:2]([c:7]([c:4]([c:9]([c:3]1[H:22])[Cl:19])[H:23])[N:15]([H:29])/[N:14]=[C:12](\\\\[H:25])/[c:6]2[c:8]([c:5]([c:10]([o:17][c:11]2=[O:16])[C:13]([H:26])([H:27])[H:28])[H:24])[O:18][H:30])[H:21]', inchi_key='HQNCBAFTTWGXIT-VIZOYTHANA-N'), OptimizationResult(type='optimization', record_id=18438116, cmiles='[H:20][c:1]1[c:2]([c:7]([c:4]([c:9]([c:3]1[H:22])[Cl:19])[H:23])[N:15]([H:29])/[N:14]=[C:12](\\\\[H:25])/[c:6]2[c:8]([c:5]([c:10]([o:17][c:11]2=[O:16])[C:13]([H:26])([H:27])[H:28])[H:24])[O:18][H:30])[H:21]', inchi_key='HQNCBAFTTWGXIT-VIZOYTHANA-N'), OptimizationResult(type='optimization', record_id=18438117, cmiles='[H:20][c:1]1[c:2]([c:7]([c:4]([c:9]([c:3]1[H:22])[Cl:19])[H:23])[N:15]([H:29])/[N:14]=[C:12](\\\\[H:25])/[c:6]2[c:8]([c:5]([c:10]([o:17][c:11]2=[O:16])[C:13]([H:26])([H:27])[H:28])[H:24])[O:18][H:30])[H:21]', inchi_key='HQNCBAFTTWGXIT-VIZOYTHANA-N'), OptimizationResult(type='optimization', record_id=18438118, cmiles='[H:20][c:1]1[c:2]([c:7]([c:4]([c:9]([c:3]1[H:22])[Cl:19])[H:23])[N:15]([H:29])/[N:14]=[C:12](\\\\[H:25])/[c:6]2[c:8]([c:5]([c:10]([o:17][c:11]2=[O:16])[C:13]([H:26])([H:27])[H:28])[H:24])[O:18][H:30])[H:21]', inchi_key='HQNCBAFTTWGXIT-VIZOYTHANA-N'), OptimizationResult(type='optimization', record_id=18438119, cmiles='[H:20][c:1]1[c:2]([c:7]([c:4]([c:9]([c:3]1[H:22])[Cl:19])[H:23])[N:15]([H:29])/[N:14]=[C:12](\\\\[H:25])/[c:6]2[c:8]([c:5]([c:10]([o:17][c:11]2=[O:16])[C:13]([H:26])([H:27])[H:28])[H:24])[O:18][H:30])[H:21]', inchi_key='HQNCBAFTTWGXIT-VIZOYTHANA-N'), OptimizationResult(type='optimization', record_id=18438120, cmiles='[H:20][c:1]1[c:2]([c:7]([c:4]([c:9]([c:3]1[H:22])[Cl:19])[H:23])[N:15]([H:29])/[N:14]=[C:12](\\\\[H:25])/[c:6]2[c:8]([c:5]([c:10]([o:17][c:11]2=[O:16])[C:13]([H:26])([H:27])[H:28])[H:24])[O:18][H:30])[H:21]', inchi_key='HQNCBAFTTWGXIT-VIZOYTHANA-N'), OptimizationResult(type='optimization', record_id=18438121, cmiles='[H:20][c:1]1[c:2]([c:7]([c:4]([c:9]([c:3]1[H:22])[Cl:19])[H:23])[N:15]([H:29])/[N:14]=[C:12](\\\\[H:25])/[c:6]2[c:8]([c:5]([c:10]([o:17][c:11]2=[O:16])[C:13]([H:26])([H:27])[H:28])[H:24])[O:18][H:30])[H:21]', inchi_key='HQNCBAFTTWGXIT-VIZOYTHANA-N'), OptimizationResult(type='optimization', record_id=18438122, cmiles='[H:20][c:1]1[c:2]([c:7]([c:4]([c:9]([c:3]1[H:22])[Cl:19])[H:23])[N:15]([H:29])/[N:14]=[C:12](\\\\[H:25])/[c:6]2[c:8]([c:5]([c:10]([o:17][c:11]2=[O:16])[C:13]([H:26])([H:27])[H:28])[H:24])[O:18][H:30])[H:21]', inchi_key='HQNCBAFTTWGXIT-VIZOYTHANA-N'), OptimizationResult(type='optimization', record_id=18438123, cmiles='[H:21][c:1]1[n:14][c:7]([c:2]2[c:4]([n:16][o:20][c:8]2[n:15]1)[C:9]([H:22])([H:23])[H:24])[N@:18]([C:12]([H:31])([H:32])[H:33])[C:13]([H:34])([H:35])[c:3]3[c:5]([n:17][o:19][c:6]3[C:11]([H:28])([H:29])[H:30])[C:10]([H:25])([H:26])[H:27]', inchi_key='SCYYFXKIWJQKOI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438124, cmiles='[H:21][c:1]1[n:14][c:7]([c:2]2[c:4]([n:16][o:20][c:8]2[n:15]1)[C:9]([H:22])([H:23])[H:24])[N@:18]([C:12]([H:31])([H:32])[H:33])[C:13]([H:34])([H:35])[c:3]3[c:5]([n:17][o:19][c:6]3[C:11]([H:28])([H:29])[H:30])[C:10]([H:25])([H:26])[H:27]', inchi_key='SCYYFXKIWJQKOI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438125, cmiles='[H:21][c:1]1[n:14][c:7]([c:2]2[c:4]([n:16][o:20][c:8]2[n:15]1)[C:9]([H:22])([H:23])[H:24])[N@:18]([C:12]([H:31])([H:32])[H:33])[C:13]([H:34])([H:35])[c:3]3[c:5]([n:17][o:19][c:6]3[C:11]([H:28])([H:29])[H:30])[C:10]([H:25])([H:26])[H:27]', inchi_key='SCYYFXKIWJQKOI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438126, cmiles='[H:21][c:1]1[n:14][c:7]([c:2]2[c:4]([n:16][o:20][c:8]2[n:15]1)[C:9]([H:22])([H:23])[H:24])[N@:18]([C:12]([H:31])([H:32])[H:33])[C:13]([H:34])([H:35])[c:3]3[c:5]([n:17][o:19][c:6]3[C:11]([H:28])([H:29])[H:30])[C:10]([H:25])([H:26])[H:27]', inchi_key='SCYYFXKIWJQKOI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438127, cmiles='[H:21][c:1]1[n:14][c:7]([c:2]2[c:4]([n:16][o:20][c:8]2[n:15]1)[C:9]([H:22])([H:23])[H:24])[N@:18]([C:12]([H:31])([H:32])[H:33])[C:13]([H:34])([H:35])[c:3]3[c:5]([n:17][o:19][c:6]3[C:11]([H:28])([H:29])[H:30])[C:10]([H:25])([H:26])[H:27]', inchi_key='SCYYFXKIWJQKOI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438128, cmiles='[H:21][c:1]1[n:14][c:7]([c:2]2[c:4]([n:16][o:20][c:8]2[n:15]1)[C:9]([H:22])([H:23])[H:24])[N@:18]([C:12]([H:31])([H:32])[H:33])[C:13]([H:34])([H:35])[c:3]3[c:5]([n:17][o:19][c:6]3[C:11]([H:28])([H:29])[H:30])[C:10]([H:25])([H:26])[H:27]', inchi_key='SCYYFXKIWJQKOI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438129, cmiles='[H:21][c:1]1[n:14][c:7]([c:2]2[c:4]([n:16][o:20][c:8]2[n:15]1)[C:9]([H:22])([H:23])[H:24])[N@:18]([C:12]([H:31])([H:32])[H:33])[C:13]([H:34])([H:35])[c:3]3[c:5]([n:17][o:19][c:6]3[C:11]([H:28])([H:29])[H:30])[C:10]([H:25])([H:26])[H:27]', inchi_key='SCYYFXKIWJQKOI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438130, cmiles='[H:21][c:1]1[n:14][c:7]([c:2]2[c:4]([n:16][o:20][c:8]2[n:15]1)[C:9]([H:22])([H:23])[H:24])[N@:18]([C:12]([H:31])([H:32])[H:33])[C:13]([H:34])([H:35])[c:3]3[c:5]([n:17][o:19][c:6]3[C:11]([H:28])([H:29])[H:30])[C:10]([H:25])([H:26])[H:27]', inchi_key='SCYYFXKIWJQKOI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438131, cmiles='[H:21][c:1]1[n:14][c:7]([c:2]2[c:4]([n:16][o:20][c:8]2[n:15]1)[C:9]([H:22])([H:23])[H:24])[N@:18]([C:12]([H:31])([H:32])[H:33])[C:13]([H:34])([H:35])[c:3]3[c:5]([n:17][o:19][c:6]3[C:11]([H:28])([H:29])[H:30])[C:10]([H:25])([H:26])[H:27]', inchi_key='SCYYFXKIWJQKOI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438132, cmiles='[H:21][c:1]1[n:14][c:7]([c:2]2[c:4]([n:16][o:20][c:8]2[n:15]1)[C:9]([H:22])([H:23])[H:24])[N@:18]([C:12]([H:31])([H:32])[H:33])[C:13]([H:34])([H:35])[c:3]3[c:5]([n:17][o:19][c:6]3[C:11]([H:28])([H:29])[H:30])[C:10]([H:25])([H:26])[H:27]', inchi_key='SCYYFXKIWJQKOI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438133, cmiles='[H:21][c:1]1[n:14][c:7]([c:2]2[c:4]([n:16][o:20][c:8]2[n:15]1)[C:9]([H:22])([H:23])[H:24])[N@:18]([C:12]([H:31])([H:32])[H:33])[C:13]([H:34])([H:35])[c:3]3[c:5]([n:17][o:19][c:6]3[C:11]([H:28])([H:29])[H:30])[C:10]([H:25])([H:26])[H:27]', inchi_key='SCYYFXKIWJQKOI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438134, cmiles='[H:24][c:1]1[c:2]([s:23][c:3]([n:18]1)[C:17]([H:47])([H:48])[N@@:20]2[C:12]([C@@:16]3([C:4](=[O:21])[N:19]([C:10]([C:5]([C:6]3([H:28])[H:29])([H:26])[H:27])([H:36])[H:37])[C:15]4([C:8]([C:13]([O:22][C:14]([C:9]4([H:34])[H:35])([H:44])[H:45])([H:42])[H:43])([H:32])[H:33])[H:46])[C:7]([C:11]2([H:38])[H:39])([H:30])[H:31])([H:40])[H:41])[H:25]', inchi_key='BMAMZZAGBSHIHM-KRWDZBQONA-N'), OptimizationResult(type='optimization', record_id=18438135, cmiles='[H:24][c:1]1[c:2]([s:23][c:3]([n:18]1)[C:17]([H:47])([H:48])[N@@:20]2[C:12]([C@@:16]3([C:4](=[O:21])[N:19]([C:10]([C:5]([C:6]3([H:28])[H:29])([H:26])[H:27])([H:36])[H:37])[C:15]4([C:8]([C:13]([O:22][C:14]([C:9]4([H:34])[H:35])([H:44])[H:45])([H:42])[H:43])([H:32])[H:33])[H:46])[C:7]([C:11]2([H:38])[H:39])([H:30])[H:31])([H:40])[H:41])[H:25]', inchi_key='BMAMZZAGBSHIHM-KRWDZBQONA-N'), OptimizationResult(type='optimization', record_id=18438136, cmiles='[H:24][c:1]1[c:2]([s:23][c:3]([n:18]1)[C:17]([H:47])([H:48])[N@@:20]2[C:12]([C@@:16]3([C:4](=[O:21])[N:19]([C:10]([C:5]([C:6]3([H:28])[H:29])([H:26])[H:27])([H:36])[H:37])[C:15]4([C:8]([C:13]([O:22][C:14]([C:9]4([H:34])[H:35])([H:44])[H:45])([H:42])[H:43])([H:32])[H:33])[H:46])[C:7]([C:11]2([H:38])[H:39])([H:30])[H:31])([H:40])[H:41])[H:25]', inchi_key='BMAMZZAGBSHIHM-KRWDZBQONA-N'), OptimizationResult(type='optimization', record_id=18438137, cmiles='[H:24][c:1]1[c:2]([s:23][c:3]([n:18]1)[C:17]([H:47])([H:48])[N@@:20]2[C:12]([C@@:16]3([C:4](=[O:21])[N:19]([C:10]([C:5]([C:6]3([H:28])[H:29])([H:26])[H:27])([H:36])[H:37])[C:15]4([C:8]([C:13]([O:22][C:14]([C:9]4([H:34])[H:35])([H:44])[H:45])([H:42])[H:43])([H:32])[H:33])[H:46])[C:7]([C:11]2([H:38])[H:39])([H:30])[H:31])([H:40])[H:41])[H:25]', inchi_key='BMAMZZAGBSHIHM-KRWDZBQONA-N'), OptimizationResult(type='optimization', record_id=18438138, cmiles='[H:24][c:1]1[c:2]([s:23][c:3]([n:18]1)[C:17]([H:47])([H:48])[N@@:20]2[C:12]([C@@:16]3([C:4](=[O:21])[N:19]([C:10]([C:5]([C:6]3([H:28])[H:29])([H:26])[H:27])([H:36])[H:37])[C:15]4([C:8]([C:13]([O:22][C:14]([C:9]4([H:34])[H:35])([H:44])[H:45])([H:42])[H:43])([H:32])[H:33])[H:46])[C:7]([C:11]2([H:38])[H:39])([H:30])[H:31])([H:40])[H:41])[H:25]', inchi_key='BMAMZZAGBSHIHM-KRWDZBQONA-N'), OptimizationResult(type='optimization', record_id=18438139, cmiles='[H:24][c:1]1[c:2]([s:23][c:3]([n:18]1)[C:17]([H:47])([H:48])[N@@:20]2[C:12]([C@@:16]3([C:4](=[O:21])[N:19]([C:10]([C:5]([C:6]3([H:28])[H:29])([H:26])[H:27])([H:36])[H:37])[C:15]4([C:8]([C:13]([O:22][C:14]([C:9]4([H:34])[H:35])([H:44])[H:45])([H:42])[H:43])([H:32])[H:33])[H:46])[C:7]([C:11]2([H:38])[H:39])([H:30])[H:31])([H:40])[H:41])[H:25]', inchi_key='BMAMZZAGBSHIHM-KRWDZBQONA-N'), OptimizationResult(type='optimization', record_id=18438140, cmiles='[H:24][c:1]1[c:2]([s:23][c:3]([n:18]1)[C:17]([H:47])([H:48])[N@@:20]2[C:12]([C@@:16]3([C:4](=[O:21])[N:19]([C:10]([C:5]([C:6]3([H:28])[H:29])([H:26])[H:27])([H:36])[H:37])[C:15]4([C:8]([C:13]([O:22][C:14]([C:9]4([H:34])[H:35])([H:44])[H:45])([H:42])[H:43])([H:32])[H:33])[H:46])[C:7]([C:11]2([H:38])[H:39])([H:30])[H:31])([H:40])[H:41])[H:25]', inchi_key='BMAMZZAGBSHIHM-KRWDZBQONA-N'), OptimizationResult(type='optimization', record_id=18438141, cmiles='[H:24][c:1]1[c:2]([s:23][c:3]([n:18]1)[C:17]([H:47])([H:48])[N@@:20]2[C:12]([C@@:16]3([C:4](=[O:21])[N:19]([C:10]([C:5]([C:6]3([H:28])[H:29])([H:26])[H:27])([H:36])[H:37])[C:15]4([C:8]([C:13]([O:22][C:14]([C:9]4([H:34])[H:35])([H:44])[H:45])([H:42])[H:43])([H:32])[H:33])[H:46])[C:7]([C:11]2([H:38])[H:39])([H:30])[H:31])([H:40])[H:41])[H:25]', inchi_key='BMAMZZAGBSHIHM-KRWDZBQONA-N'), OptimizationResult(type='optimization', record_id=18438142, cmiles='[H:24][c:1]1[c:2]([s:23][c:3]([n:18]1)[C:17]([H:47])([H:48])[N@@:20]2[C:12]([C@@:16]3([C:4](=[O:21])[N:19]([C:10]([C:5]([C:6]3([H:28])[H:29])([H:26])[H:27])([H:36])[H:37])[C:15]4([C:8]([C:13]([O:22][C:14]([C:9]4([H:34])[H:35])([H:44])[H:45])([H:42])[H:43])([H:32])[H:33])[H:46])[C:7]([C:11]2([H:38])[H:39])([H:30])[H:31])([H:40])[H:41])[H:25]', inchi_key='BMAMZZAGBSHIHM-KRWDZBQONA-N'), OptimizationResult(type='optimization', record_id=18438143, cmiles='[H:24][c:1]1[c:2]([s:23][c:3]([n:18]1)[C:17]([H:47])([H:48])[N@@:20]2[C:12]([C@@:16]3([C:4](=[O:21])[N:19]([C:10]([C:5]([C:6]3([H:28])[H:29])([H:26])[H:27])([H:36])[H:37])[C:15]4([C:8]([C:13]([O:22][C:14]([C:9]4([H:34])[H:35])([H:44])[H:45])([H:42])[H:43])([H:32])[H:33])[H:46])[C:7]([C:11]2([H:38])[H:39])([H:30])[H:31])([H:40])[H:41])[H:25]', inchi_key='BMAMZZAGBSHIHM-KRWDZBQONA-N'), OptimizationResult(type='optimization', record_id=18438144, cmiles='[H:24][c:1]1[c:2]([s:23][c:3]([n:18]1)[C:17]([H:47])([H:48])[N@@:20]2[C:12]([C@@:16]3([C:4](=[O:21])[N:19]([C:10]([C:5]([C:6]3([H:28])[H:29])([H:26])[H:27])([H:36])[H:37])[C:15]4([C:8]([C:13]([O:22][C:14]([C:9]4([H:34])[H:35])([H:44])[H:45])([H:42])[H:43])([H:32])[H:33])[H:46])[C:7]([C:11]2([H:38])[H:39])([H:30])[H:31])([H:40])[H:41])[H:25]', inchi_key='BMAMZZAGBSHIHM-KRWDZBQONA-N'), OptimizationResult(type='optimization', record_id=18438145, cmiles='[H:24][c:1]1[c:2]([s:23][c:3]([n:18]1)[C:17]([H:47])([H:48])[N@@:20]2[C:12]([C@@:16]3([C:4](=[O:21])[N:19]([C:10]([C:5]([C:6]3([H:28])[H:29])([H:26])[H:27])([H:36])[H:37])[C:15]4([C:8]([C:13]([O:22][C:14]([C:9]4([H:34])[H:35])([H:44])[H:45])([H:42])[H:43])([H:32])[H:33])[H:46])[C:7]([C:11]2([H:38])[H:39])([H:30])[H:31])([H:40])[H:41])[H:25]', inchi_key='BMAMZZAGBSHIHM-KRWDZBQONA-N'), OptimizationResult(type='optimization', record_id=18438146, cmiles='[H:24][c:1]1[c:2]([s:23][c:3]([n:18]1)[C:17]([H:47])([H:48])[N@@:20]2[C:12]([C@@:16]3([C:4](=[O:21])[N:19]([C:10]([C:5]([C:6]3([H:28])[H:29])([H:26])[H:27])([H:36])[H:37])[C:15]4([C:8]([C:13]([O:22][C:14]([C:9]4([H:34])[H:35])([H:44])[H:45])([H:42])[H:43])([H:32])[H:33])[H:46])[C:7]([C:11]2([H:38])[H:39])([H:30])[H:31])([H:40])[H:41])[H:25]', inchi_key='BMAMZZAGBSHIHM-KRWDZBQONA-N'), OptimizationResult(type='optimization', record_id=18438147, cmiles='[H:24][c:1]1[c:2]([s:23][c:3]([n:18]1)[C:17]([H:47])([H:48])[N@@:20]2[C:12]([C@@:16]3([C:4](=[O:21])[N:19]([C:10]([C:5]([C:6]3([H:28])[H:29])([H:26])[H:27])([H:36])[H:37])[C:15]4([C:8]([C:13]([O:22][C:14]([C:9]4([H:34])[H:35])([H:44])[H:45])([H:42])[H:43])([H:32])[H:33])[H:46])[C:7]([C:11]2([H:38])[H:39])([H:30])[H:31])([H:40])[H:41])[H:25]', inchi_key='BMAMZZAGBSHIHM-KRWDZBQONA-N'), OptimizationResult(type='optimization', record_id=18438148, cmiles='[H:24][c:1]1[c:2]([c:5]2[c:7]([n:14][c:3]1[H:26])[S:22][C:11]([C:10]([N@:17]2[S:23](=[O:20])(=[O:21])[c:6]3[c:4]([n:15]([c:9](=[O:19])[n:16]([c:8]3=[O:18])[C:13]([H:35])([H:36])[H:37])[C:12]([H:32])([H:33])[H:34])[H:27])([H:28])[H:29])([H:30])[H:31])[H:25]', inchi_key='BPBYUPQSORJAMT-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438149, cmiles='[H:24][c:1]1[c:2]([c:5]2[c:7]([n:14][c:3]1[H:26])[S:22][C:11]([C:10]([N@:17]2[S:23](=[O:20])(=[O:21])[c:6]3[c:4]([n:15]([c:9](=[O:19])[n:16]([c:8]3=[O:18])[C:13]([H:35])([H:36])[H:37])[C:12]([H:32])([H:33])[H:34])[H:27])([H:28])[H:29])([H:30])[H:31])[H:25]', inchi_key='BPBYUPQSORJAMT-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438156, cmiles='[H:16][c:1]1[c:2]([c:6]([c:8]([c:7]([c:3]1[H:18])[F:13])[F:14])[C:10](=[O:12])[c:9]2[n:11][c:4]([c:5]([s:15]2)[H:20])[H:19])[H:17]', inchi_key='ZAIQZPHBPNJOKQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438150, cmiles='[H:24][c:1]1[c:2]([c:5]2[c:7]([n:14][c:3]1[H:26])[S:22][C:11]([C:10]([N@:17]2[S:23](=[O:20])(=[O:21])[c:6]3[c:4]([n:15]([c:9](=[O:19])[n:16]([c:8]3=[O:18])[C:13]([H:35])([H:36])[H:37])[C:12]([H:32])([H:33])[H:34])[H:27])([H:28])[H:29])([H:30])[H:31])[H:25]', inchi_key='BPBYUPQSORJAMT-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438151, cmiles='[H:24][c:1]1[c:2]([c:5]2[c:7]([n:14][c:3]1[H:26])[S:22][C:11]([C:10]([N@:17]2[S:23](=[O:20])(=[O:21])[c:6]3[c:4]([n:15]([c:9](=[O:19])[n:16]([c:8]3=[O:18])[C:13]([H:35])([H:36])[H:37])[C:12]([H:32])([H:33])[H:34])[H:27])([H:28])[H:29])([H:30])[H:31])[H:25]', inchi_key='BPBYUPQSORJAMT-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438152, cmiles='[H:24][c:1]1[c:2]([c:5]2[c:7]([n:14][c:3]1[H:26])[S:22][C:11]([C:10]([N@:17]2[S:23](=[O:20])(=[O:21])[c:6]3[c:4]([n:15]([c:9](=[O:19])[n:16]([c:8]3=[O:18])[C:13]([H:35])([H:36])[H:37])[C:12]([H:32])([H:33])[H:34])[H:27])([H:28])[H:29])([H:30])[H:31])[H:25]', inchi_key='BPBYUPQSORJAMT-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438153, cmiles='[H:24][c:1]1[c:2]([c:5]2[c:7]([n:14][c:3]1[H:26])[S:22][C:11]([C:10]([N@:17]2[S:23](=[O:20])(=[O:21])[c:6]3[c:4]([n:15]([c:9](=[O:19])[n:16]([c:8]3=[O:18])[C:13]([H:35])([H:36])[H:37])[C:12]([H:32])([H:33])[H:34])[H:27])([H:28])[H:29])([H:30])[H:31])[H:25]', inchi_key='BPBYUPQSORJAMT-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438154, cmiles='[H:23][c:1]1[c:3]([c:14]([c:4]([c:2]([c:10]1/[N:17]=[N:18]/[c:11]2[c:5]([c:8]3[c:9]([c:6]([c:15](=[O:19])[o:20][c:12]3[c:7]([c:13]2[O:21][H:33])[H:29])[H:28])[C:16]([H:30])([H:31])[H:32])[H:27])[H:24])[H:26])[Cl:22])[H:25]', inchi_key='GDLMUUVYXFNGIB-VHEBQXMUNA-N'), OptimizationResult(type='optimization', record_id=18438155, cmiles='[H:16][c:1]1[c:2]([c:6]([c:8]([c:7]([c:3]1[H:18])[F:13])[F:14])[C:10](=[O:12])[c:9]2[n:11][c:4]([c:5]([s:15]2)[H:20])[H:19])[H:17]', inchi_key='ZAIQZPHBPNJOKQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438157, cmiles='[H:16][c:1]1[c:2]([c:6]([c:8]([c:7]([c:3]1[H:18])[F:13])[F:14])[C:10](=[O:12])[c:9]2[n:11][c:4]([c:5]([s:15]2)[H:20])[H:19])[H:17]', inchi_key='ZAIQZPHBPNJOKQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438158, cmiles='[H:16][c:1]1[c:2]([c:6]([c:8]([c:7]([c:3]1[H:18])[F:13])[F:14])[C:10](=[O:12])[c:9]2[n:11][c:4]([c:5]([s:15]2)[H:20])[H:19])[H:17]', inchi_key='ZAIQZPHBPNJOKQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438159, cmiles='[H:16][c:1]1[c:2]([c:6]([c:8]([c:7]([c:3]1[H:18])[F:13])[F:14])[C:10](=[O:12])[c:9]2[n:11][c:4]([c:5]([s:15]2)[H:20])[H:19])[H:17]', inchi_key='ZAIQZPHBPNJOKQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438160, cmiles='[H:16][c:1]1[c:2]([c:6]([c:8]([c:7]([c:3]1[H:18])[F:13])[F:14])[C:10](=[O:12])[c:9]2[n:11][c:4]([c:5]([s:15]2)[H:20])[H:19])[H:17]', inchi_key='ZAIQZPHBPNJOKQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438161, cmiles='[H:16][c:1]1[c:2]([c:6]([c:8]([c:7]([c:3]1[H:18])[F:13])[F:14])[C:10](=[O:12])[c:9]2[n:11][c:4]([c:5]([s:15]2)[H:20])[H:19])[H:17]', inchi_key='ZAIQZPHBPNJOKQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438162, cmiles='[H:16][c:1]1[c:2]([c:6]([c:8]([c:7]([c:3]1[H:18])[F:13])[F:14])[C:10](=[O:12])[c:9]2[n:11][c:4]([c:5]([s:15]2)[H:20])[H:19])[H:17]', inchi_key='ZAIQZPHBPNJOKQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438163, cmiles='[H:14][c:1]1[c:2]([n:9][c:3]([c:6]2[c:4]1[c:5]([c:7]([s:13]2)[C:8]([H:17])([H:18])[H:19])[N+:10](=[O:12])[O-:11])[H:16])[H:15]', inchi_key='LPEDCYDPGSSUBU-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438164, cmiles='[H:15][c:1]1[c:2]([c:4]([c:8]([c:7]([c:3]1[H:17])[C:10](=[O:12])[c:9]2[n:11][c:5]([c:6]([s:14]2)[H:20])[H:19])[F:13])[H:18])[H:16]', inchi_key='IRMUXAKARKVRNB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438165, cmiles='[H:15][c:1]1[c:2]([c:4]([c:8]([c:7]([c:3]1[H:17])[C:10](=[O:12])[c:9]2[n:11][c:5]([c:6]([s:14]2)[H:20])[H:19])[F:13])[H:18])[H:16]', inchi_key='IRMUXAKARKVRNB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438166, cmiles='[H:15][c:1]1[c:2]([c:4]([c:8]([c:7]([c:3]1[H:17])[C:10](=[O:12])[c:9]2[n:11][c:5]([c:6]([s:14]2)[H:20])[H:19])[F:13])[H:18])[H:16]', inchi_key='IRMUXAKARKVRNB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438167, cmiles='[H:15][c:1]1[c:2]([c:4]([c:8]([c:7]([c:3]1[H:17])[C:10](=[O:12])[c:9]2[n:11][c:5]([c:6]([s:14]2)[H:20])[H:19])[F:13])[H:18])[H:16]', inchi_key='IRMUXAKARKVRNB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438168, cmiles='[H:15][c:1]1[c:2]([c:4]([c:8]([c:7]([c:3]1[H:17])[C:10](=[O:12])[c:9]2[n:11][c:5]([c:6]([s:14]2)[H:20])[H:19])[F:13])[H:18])[H:16]', inchi_key='IRMUXAKARKVRNB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438169, cmiles='[H:15][c:1]1[c:2]([c:4]([c:8]([c:7]([c:3]1[H:17])[C:10](=[O:12])[c:9]2[n:11][c:5]([c:6]([s:14]2)[H:20])[H:19])[F:13])[H:18])[H:16]', inchi_key='IRMUXAKARKVRNB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438170, cmiles='[H:12][c:1]1[c:2]([s:11][c:4]([c:3]1[N+:7](=[O:10])[O-:8])[C:5](=[O:9])[N:6]([H:14])[H:15])[H:13]', inchi_key='ZLQCTRAVERGIJA-MDVJYLRGNA-N'), OptimizationResult(type='optimization', record_id=18438171, cmiles='[H:12][c:1]1[c:2]([s:11][c:4]([c:3]1[N+:7](=[O:10])[O-:8])[C:5](=[O:9])[N:6]([H:14])[H:15])[H:13]', inchi_key='ZLQCTRAVERGIJA-MDVJYLRGNA-N'), OptimizationResult(type='optimization', record_id=18438172, cmiles='[H:12][c:1]1[c:2]([s:11][c:4]([c:3]1[N+:7](=[O:10])[O-:8])[C:5](=[O:9])[N:6]([H:14])[H:15])[H:13]', inchi_key='ZLQCTRAVERGIJA-MDVJYLRGNA-N'), OptimizationResult(type='optimization', record_id=18438173, cmiles='[H:12][c:1]1[c:2]([s:11][c:4]([c:3]1[N+:7](=[O:10])[O-:8])[C:5](=[O:9])[N:6]([H:14])[H:15])[H:13]', inchi_key='ZLQCTRAVERGIJA-MDVJYLRGNA-N'), OptimizationResult(type='optimization', record_id=18438174, cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:19])/[C:9](=[N:12]/[N:14]([H:24])[c:8]2[c:7]([n:10][o:15][n:11]2)[N:13]([H:22])[H:23])/[H:21])[Br:16])[H:20])[H:18]', inchi_key='MRDNNPCWHBMDJV-HWVIBWEVNA-N'), OptimizationResult(type='optimization', record_id=18438175, cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:19])/[C:9](=[N:12]/[N:14]([H:24])[c:8]2[c:7]([n:10][o:15][n:11]2)[N:13]([H:22])[H:23])/[H:21])[Br:16])[H:20])[H:18]', inchi_key='MRDNNPCWHBMDJV-HWVIBWEVNA-N'), OptimizationResult(type='optimization', record_id=18438176, cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:19])/[C:9](=[N:12]/[N:14]([H:24])[c:8]2[c:7]([n:10][o:15][n:11]2)[N:13]([H:22])[H:23])/[H:21])[Br:16])[H:20])[H:18]', inchi_key='MRDNNPCWHBMDJV-HWVIBWEVNA-N'), OptimizationResult(type='optimization', record_id=18438177, cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:19])/[C:9](=[N:12]/[N:14]([H:24])[c:8]2[c:7]([n:10][o:15][n:11]2)[N:13]([H:22])[H:23])/[H:21])[Br:16])[H:20])[H:18]', inchi_key='MRDNNPCWHBMDJV-HWVIBWEVNA-N'), OptimizationResult(type='optimization', record_id=18438178, cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:19])/[C:9](=[N:12]/[N:14]([H:24])[c:8]2[c:7]([n:10][o:15][n:11]2)[N:13]([H:22])[H:23])/[H:21])[Br:16])[H:20])[H:18]', inchi_key='MRDNNPCWHBMDJV-HWVIBWEVNA-N'), OptimizationResult(type='optimization', record_id=18438179, cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:19])/[C:9](=[N:12]/[N:14]([H:24])[c:8]2[c:7]([n:10][o:15][n:11]2)[N:13]([H:22])[H:23])/[H:21])[Br:16])[H:20])[H:18]', inchi_key='MRDNNPCWHBMDJV-HWVIBWEVNA-N'), OptimizationResult(type='optimization', record_id=18438180, cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:19])/[C:9](=[N:12]/[N:14]([H:24])[c:8]2[c:7]([n:10][o:15][n:11]2)[N:13]([H:22])[H:23])/[H:21])[Br:16])[H:20])[H:18]', inchi_key='MRDNNPCWHBMDJV-HWVIBWEVNA-N'), OptimizationResult(type='optimization', record_id=18438211, cmiles='[H:12][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[C:7](=[O:8])[O:9][H:15])[S:10][H:16])[H:14])[Br:11])[H:13]', inchi_key='ZHNJGPZUGQGIGC-BGGKNDAXNA-N'), OptimizationResult(type='optimization', record_id=18438181, cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:19])/[C:9](=[N:12]/[N:14]([H:24])[c:8]2[c:7]([n:10][o:15][n:11]2)[N:13]([H:22])[H:23])/[H:21])[Br:16])[H:20])[H:18]', inchi_key='MRDNNPCWHBMDJV-HWVIBWEVNA-N'), OptimizationResult(type='optimization', record_id=18438182, cmiles='[H:20][c:1]1[c:2]([c:5]([c:12]([c:6]([c:3]1[H:22])[H:25])/[N:16]=[N:17]\\\\[c:13]2[c:7]([c:8]([c:14]3[c:11]([c:10]2[H:29])[c:4]([c:9]([c:15](=[O:18])[o:19]3)[H:28])[H:23])[H:27])[H:26])[H:24])[H:21]', inchi_key='CNORDUGJKVSSOA-MSUUIHNZNA-N'), OptimizationResult(type='optimization', record_id=18438183, cmiles='[H:20][c:1]1[c:2]([c:5]([c:12]([c:6]([c:3]1[H:22])[H:25])/[N:16]=[N:17]\\\\[c:13]2[c:7]([c:8]([c:14]3[c:11]([c:10]2[H:29])[c:4]([c:9]([c:15](=[O:18])[o:19]3)[H:28])[H:23])[H:27])[H:26])[H:24])[H:21]', inchi_key='CNORDUGJKVSSOA-MSUUIHNZNA-N'), OptimizationResult(type='optimization', record_id=18438184, cmiles='[H:15][c:1]1[c:2]([c:4]([n:9][c:6]([c:3]1[H:17])/[C:8](=[N:12]/[n:13]2[c:5]([n:10][n:11][c:7]2[S:14][H:21])[H:19])/[H:20])[H:18])[H:16]', inchi_key='JPRWONFVOMMCIS-SCHZAZGBNA-N'), OptimizationResult(type='optimization', record_id=18438185, cmiles='[H:15][c:1]1[c:2]([c:4]([n:9][c:6]([c:3]1[H:17])/[C:8](=[N:12]/[n:13]2[c:5]([n:10][n:11][c:7]2[S:14][H:21])[H:19])/[H:20])[H:18])[H:16]', inchi_key='JPRWONFVOMMCIS-SCHZAZGBNA-N'), OptimizationResult(type='optimization', record_id=18438186, cmiles='[H:15][c:1]1[c:2]([c:4]([n:9][c:6]([c:3]1[H:17])/[C:8](=[N:12]/[n:13]2[c:5]([n:10][n:11][c:7]2[S:14][H:21])[H:19])/[H:20])[H:18])[H:16]', inchi_key='JPRWONFVOMMCIS-SCHZAZGBNA-N'), OptimizationResult(type='optimization', record_id=18438187, cmiles='[H:15][c:1]1[c:2]([c:4]([n:9][c:6]([c:3]1[H:17])/[C:8](=[N:12]/[n:13]2[c:5]([n:10][n:11][c:7]2[S:14][H:21])[H:19])/[H:20])[H:18])[H:16]', inchi_key='JPRWONFVOMMCIS-SCHZAZGBNA-N'), OptimizationResult(type='optimization', record_id=18438188, cmiles='[H:14][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:11][C:9]([H:23])([H:24])[C:10]([H:25])([C:7]([H:17])([H:18])[H:19])[C:8]([H:20])([H:21])[H:22])[Cl:13])[H:16])[S:12][H:26])[H:15]', inchi_key='MAZXYLHTCOCGIV-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438189, cmiles='[H:14][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:11][C:9]([H:23])([H:24])[C:10]([H:25])([C:7]([H:17])([H:18])[H:19])[C:8]([H:20])([H:21])[H:22])[Cl:13])[H:16])[S:12][H:26])[H:15]', inchi_key='MAZXYLHTCOCGIV-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438190, cmiles='[H:14][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:11][C:9]([H:23])([H:24])[C:10]([H:25])([C:7]([H:17])([H:18])[H:19])[C:8]([H:20])([H:21])[H:22])[Cl:13])[H:16])[S:12][H:26])[H:15]', inchi_key='MAZXYLHTCOCGIV-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438191, cmiles='[H:14][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:11][C:9]([H:23])([H:24])[C:10]([H:25])([C:7]([H:17])([H:18])[H:19])[C:8]([H:20])([H:21])[H:22])[Cl:13])[H:16])[S:12][H:26])[H:15]', inchi_key='MAZXYLHTCOCGIV-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438205, cmiles='[H:14][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[O:11][C:9]([H:23])([H:24])[C:10]([H:25])([C:7]([H:17])([H:18])[H:19])[C:8]([H:20])([H:21])[H:22])[Cl:13])[H:16])[S:12][H:26])[H:15]', inchi_key='MAZXYLHTCOCGIV-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438206, cmiles='[H:13][c:1]1[c:3]([n:7][c:5]([c:2]([c:4]1[Br:12])[H:14])[S:11][C:6]([F:8])([F:9])[F:10])[H:15]', inchi_key='IAOFSJBDQNMOJB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438207, cmiles='[H:13][c:1]1[c:3]([n:7][c:5]([c:2]([c:4]1[Br:12])[H:14])[S:11][C:6]([F:8])([F:9])[F:10])[H:15]', inchi_key='IAOFSJBDQNMOJB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438208, cmiles='[H:13][c:1]1[c:3]([n:7][c:5]([c:2]([c:4]1[Br:12])[H:14])[S:11][C:6]([F:8])([F:9])[F:10])[H:15]', inchi_key='IAOFSJBDQNMOJB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438209, cmiles='[H:12][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[C:7](=[O:8])[O:9][H:15])[S:10][H:16])[H:14])[Br:11])[H:13]', inchi_key='ZHNJGPZUGQGIGC-BGGKNDAXNA-N'), OptimizationResult(type='optimization', record_id=18438210, cmiles='[H:12][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[C:7](=[O:8])[O:9][H:15])[S:10][H:16])[H:14])[Br:11])[H:13]', inchi_key='ZHNJGPZUGQGIGC-BGGKNDAXNA-N'), OptimizationResult(type='optimization', record_id=18438213, cmiles='[H:22][c:2]1[c:3]([c:5]([c:9]([c:7]([c:4]1[H:24])/[C:12](=[N:19]/[c:11]2[c:6]([c:8]3[c:10]([s:21]2)[C:14]([C:16]([C:15]([C:13]3([H:27])[H:28])([H:31])[H:32])([H:33])[H:34])([H:29])[H:30])[C:1]#[N:18])/[H:26])[O:20][C:17]([H:35])([H:36])[H:37])[H:25])[H:23]', inchi_key='OSAXXBYMRHIZOE-YBFXNURJNA-N'), OptimizationResult(type='optimization', record_id=18438214, cmiles='[H:22][c:2]1[c:3]([c:5]([c:9]([c:7]([c:4]1[H:24])/[C:12](=[N:19]/[c:11]2[c:6]([c:8]3[c:10]([s:21]2)[C:14]([C:16]([C:15]([C:13]3([H:27])[H:28])([H:31])[H:32])([H:33])[H:34])([H:29])[H:30])[C:1]#[N:18])/[H:26])[O:20][C:17]([H:35])([H:36])[H:37])[H:25])[H:23]', inchi_key='OSAXXBYMRHIZOE-YBFXNURJNA-N'), OptimizationResult(type='optimization', record_id=18438215, cmiles='[H:22][c:2]1[c:3]([c:5]([c:9]([c:7]([c:4]1[H:24])/[C:12](=[N:19]/[c:11]2[c:6]([c:8]3[c:10]([s:21]2)[C:14]([C:16]([C:15]([C:13]3([H:27])[H:28])([H:31])[H:32])([H:33])[H:34])([H:29])[H:30])[C:1]#[N:18])/[H:26])[O:20][C:17]([H:35])([H:36])[H:37])[H:25])[H:23]', inchi_key='OSAXXBYMRHIZOE-YBFXNURJNA-N'), OptimizationResult(type='optimization', record_id=18438216, cmiles='[H:22][c:2]1[c:3]([c:5]([c:9]([c:7]([c:4]1[H:24])/[C:12](=[N:19]/[c:11]2[c:6]([c:8]3[c:10]([s:21]2)[C:14]([C:16]([C:15]([C:13]3([H:27])[H:28])([H:31])[H:32])([H:33])[H:34])([H:29])[H:30])[C:1]#[N:18])/[H:26])[O:20][C:17]([H:35])([H:36])[H:37])[H:25])[H:23]', inchi_key='OSAXXBYMRHIZOE-YBFXNURJNA-N'), OptimizationResult(type='optimization', record_id=18438217, cmiles='[H:22][c:2]1[c:3]([c:5]([c:9]([c:7]([c:4]1[H:24])/[C:12](=[N:19]/[c:11]2[c:6]([c:8]3[c:10]([s:21]2)[C:14]([C:16]([C:15]([C:13]3([H:27])[H:28])([H:31])[H:32])([H:33])[H:34])([H:29])[H:30])[C:1]#[N:18])/[H:26])[O:20][C:17]([H:35])([H:36])[H:37])[H:25])[H:23]', inchi_key='OSAXXBYMRHIZOE-YBFXNURJNA-N'), OptimizationResult(type='optimization', record_id=18438218, cmiles='[H:11][C:4]([H:12])([H:13])[c:2]1[c:1]([c:3]([s:10][n:5]1)[N:6]([H:14])[H:15])[N+:7](=[O:9])[O-:8]', inchi_key='PYRFGRMRABTCCV-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438502, cmiles='[H:15][c:2]1[c:4]([c:6]([c:3]([c:7]([c:5]1[F:12])[Br:14])[H:16])[F:13])[O:11][C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:1]#[N:10]', inchi_key='BFLCMYNHPCBHOU-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438219, cmiles='[H:15][c:1]1[c:3]([c:6]([c:2]([c:5]2[c:4]1[O:12][C:9]([O:13]2)([H:21])[H:22])[H:16])[Br:14])[C@@:10]3([C:7]([C:8]([N:11]3[H:24])([H:19])[H:20])([H:17])[H:18])[H:23]', inchi_key='HEMYHFUZRJLLJV-QMMMGPOBNA-N'), OptimizationResult(type='optimization', record_id=18438220, cmiles='[H:12][c:1]1[c:2]([c:4]([c:5]([n:9][c:3]1[H:14])[C:6](=[O:10])[C:7]([H:15])([H:16])[H:17])[O:11][C:8]([H:18])([H:19])[H:20])[H:13]', inchi_key='IGYMEVBVNSGNSD-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438221, cmiles='[H:12][c:1]1[c:2]([c:4]([c:5]([n:9][c:3]1[H:14])[C:6](=[O:10])[C:7]([H:15])([H:16])[H:17])[O:11][C:8]([H:18])([H:19])[H:20])[H:13]', inchi_key='IGYMEVBVNSGNSD-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438222, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[N+:8](=[O:10])[O-:9])[O:11][C:7]([F:13])([F:14])[F:15])[H:18])[F:12])[H:17]', inchi_key='VBATUITURYFZIU-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438223, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[N+:8](=[O:10])[O-:9])[O:11][C:7]([F:13])([F:14])[F:15])[H:18])[F:12])[H:17]', inchi_key='VBATUITURYFZIU-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438224, cmiles='[H:14][c:1]1[c:3]([c:5]([c:2]([c:4]([c:6]1[O:13][C:9]([H:19])([H:20])[H:21])[C:8]([H:16])([H:17])[H:18])[H:15])[N:10]([H:22])[H:23])[C:7](=[O:11])[O:12][H:24]', inchi_key='ALKNPNFSCRLOBJ-WXRBYKJCNA-N'), OptimizationResult(type='optimization', record_id=18438225, cmiles='[H:14][c:1]1[c:3]([c:5]([c:2]([c:4]([c:6]1[O:13][C:9]([H:19])([H:20])[H:21])[C:8]([H:16])([H:17])[H:18])[H:15])[N:10]([H:22])[H:23])[C:7](=[O:11])[O:12][H:24]', inchi_key='ALKNPNFSCRLOBJ-WXRBYKJCNA-N'), OptimizationResult(type='optimization', record_id=18438226, cmiles='[H:14][c:1]1[c:3]([c:5]([c:2]([c:4]([c:6]1[O:13][C:9]([H:19])([H:20])[H:21])[C:8]([H:16])([H:17])[H:18])[H:15])[N:10]([H:22])[H:23])[C:7](=[O:11])[O:12][H:24]', inchi_key='ALKNPNFSCRLOBJ-WXRBYKJCNA-N'), OptimizationResult(type='optimization', record_id=18438227, cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQNA-N'), OptimizationResult(type='optimization', record_id=18438228, cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQNA-N'), OptimizationResult(type='optimization', record_id=18438229, cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQNA-N'), OptimizationResult(type='optimization', record_id=18438230, cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQNA-N'), OptimizationResult(type='optimization', record_id=18438231, cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQNA-N'), OptimizationResult(type='optimization', record_id=18438232, cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQNA-N'), OptimizationResult(type='optimization', record_id=18438233, cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQNA-N'), OptimizationResult(type='optimization', record_id=18438234, cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQNA-N'), OptimizationResult(type='optimization', record_id=18438235, cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQNA-N'), OptimizationResult(type='optimization', record_id=18438236, cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQNA-N'), OptimizationResult(type='optimization', record_id=18438237, cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQNA-N'), OptimizationResult(type='optimization', record_id=18438238, cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQNA-N'), OptimizationResult(type='optimization', record_id=18438239, cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQNA-N'), OptimizationResult(type='optimization', record_id=18438240, cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQNA-N'), OptimizationResult(type='optimization', record_id=18438241, cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQNA-N'), OptimizationResult(type='optimization', record_id=18438242, cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQNA-N'), OptimizationResult(type='optimization', record_id=18438243, cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQNA-N'), OptimizationResult(type='optimization', record_id=18438244, cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQNA-N'), OptimizationResult(type='optimization', record_id=18438245, cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQNA-N'), OptimizationResult(type='optimization', record_id=18438246, cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQNA-N'), OptimizationResult(type='optimization', record_id=18438247, cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQNA-N'), OptimizationResult(type='optimization', record_id=18438248, cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQNA-N'), OptimizationResult(type='optimization', record_id=18438249, cmiles='[H:25][c:1]1[c:2]([c:12]([c:7]([c:11]([c:10]1[C:17]([H:32])([H:33])[H:34])[C:18]([H:35])([H:36])[H:37])[H:31])[N:21]([H:41])/[N:20]=[C:16](\\\\[c:9]2[c:5]([c:8]3[c:6]([c:14]([c:4]([c:3]([c:13]3[o:23][c:15]2=[O:22])[H:27])[H:28])[Br:24])[H:30])[H:29])/[C:19]([H:38])([H:39])[H:40])[H:26]', inchi_key='IRFOIHZVCUVKOV-BKUYFWCQNA-N'), OptimizationResult(type='optimization', record_id=18438250, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:14])[H:18])[Cl:15])[H:17]', inchi_key='FNYCQXTWXYWTOH-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438251, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:14])[H:18])[Cl:15])[H:17]', inchi_key='FNYCQXTWXYWTOH-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438252, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:14])[H:18])[Cl:15])[H:17]', inchi_key='FNYCQXTWXYWTOH-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438253, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:14])[H:18])[Cl:15])[H:17]', inchi_key='FNYCQXTWXYWTOH-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438254, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:14])[H:18])[Cl:15])[H:17]', inchi_key='FNYCQXTWXYWTOH-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438255, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:14])[H:18])[Cl:15])[H:17]', inchi_key='FNYCQXTWXYWTOH-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438306, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:14])[H:18])[Cl:15])[H:17]', inchi_key='FNYCQXTWXYWTOH-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438307, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:14])[H:18])[Cl:15])[H:17]', inchi_key='FNYCQXTWXYWTOH-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438308, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[O:13][C:10]([H:24])([H:25])[C:9]2([O:11][C:7]([C:8]([O:12]2)([H:21])[H:22])([H:19])[H:20])[H:23])[F:14])[H:18])[Cl:15])[H:17]', inchi_key='FNYCQXTWXYWTOH-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438309, cmiles='[H:25][c:1]1[c:2]([c:7]([c:10]2[c:9]([c:4]1[H:28])[N@@:17]([C:14]([C:15]([O:21]2)([H:33])[H:34])([H:31])[H:32])[S:24](=[O:19])(=[O:20])[c:12]3[c:6]([c:8]([c:3]([c:5]([c:11]3[O:22][H:38])[H:29])[H:27])[C:16]([H:35])([H:36])[H:37])[H:30])[C:13](=[O:18])[O:23][H:39])[H:26]', inchi_key='BXIKUHGWBXRTJF-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18438310, cmiles='[H:25][c:1]1[c:2]([c:7]([c:10]2[c:9]([c:4]1[H:28])[N@@:17]([C:14]([C:15]([O:21]2)([H:33])[H:34])([H:31])[H:32])[S:24](=[O:19])(=[O:20])[c:12]3[c:6]([c:8]([c:3]([c:5]([c:11]3[O:22][H:38])[H:29])[H:27])[C:16]([H:35])([H:36])[H:37])[H:30])[C:13](=[O:18])[O:23][H:39])[H:26]', inchi_key='BXIKUHGWBXRTJF-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18438311, cmiles='[H:25][c:1]1[c:2]([c:7]([c:10]2[c:9]([c:4]1[H:28])[N@@:17]([C:14]([C:15]([O:21]2)([H:33])[H:34])([H:31])[H:32])[S:24](=[O:19])(=[O:20])[c:12]3[c:6]([c:8]([c:3]([c:5]([c:11]3[O:22][H:38])[H:29])[H:27])[C:16]([H:35])([H:36])[H:37])[H:30])[C:13](=[O:18])[O:23][H:39])[H:26]', inchi_key='BXIKUHGWBXRTJF-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18438312, cmiles='[H:25][c:1]1[c:2]([c:7]([c:10]2[c:9]([c:4]1[H:28])[N@@:17]([C:14]([C:15]([O:21]2)([H:33])[H:34])([H:31])[H:32])[S:24](=[O:19])(=[O:20])[c:12]3[c:6]([c:8]([c:3]([c:5]([c:11]3[O:22][H:38])[H:29])[H:27])[C:16]([H:35])([H:36])[H:37])[H:30])[C:13](=[O:18])[O:23][H:39])[H:26]', inchi_key='BXIKUHGWBXRTJF-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18438313, cmiles='[H:25][c:1]1[c:2]([c:7]([c:10]2[c:9]([c:4]1[H:28])[N@@:17]([C:14]([C:15]([O:21]2)([H:33])[H:34])([H:31])[H:32])[S:24](=[O:19])(=[O:20])[c:12]3[c:6]([c:8]([c:3]([c:5]([c:11]3[O:22][H:38])[H:29])[H:27])[C:16]([H:35])([H:36])[H:37])[H:30])[C:13](=[O:18])[O:23][H:39])[H:26]', inchi_key='BXIKUHGWBXRTJF-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18438314, cmiles='[H:25][c:1]1[c:2]([c:7]([c:10]2[c:9]([c:4]1[H:28])[N@@:17]([C:14]([C:15]([O:21]2)([H:33])[H:34])([H:31])[H:32])[S:24](=[O:19])(=[O:20])[c:12]3[c:6]([c:8]([c:3]([c:5]([c:11]3[O:22][H:38])[H:29])[H:27])[C:16]([H:35])([H:36])[H:37])[H:30])[C:13](=[O:18])[O:23][H:39])[H:26]', inchi_key='BXIKUHGWBXRTJF-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18438315, cmiles='[H:25][c:1]1[c:2]([c:7]([c:10]2[c:9]([c:4]1[H:28])[N@@:17]([C:14]([C:15]([O:21]2)([H:33])[H:34])([H:31])[H:32])[S:24](=[O:19])(=[O:20])[c:12]3[c:6]([c:8]([c:3]([c:5]([c:11]3[O:22][H:38])[H:29])[H:27])[C:16]([H:35])([H:36])[H:37])[H:30])[C:13](=[O:18])[O:23][H:39])[H:26]', inchi_key='BXIKUHGWBXRTJF-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18438316, cmiles='[H:25][c:1]1[c:2]([c:7]([c:10]2[c:9]([c:4]1[H:28])[N@@:17]([C:14]([C:15]([O:21]2)([H:33])[H:34])([H:31])[H:32])[S:24](=[O:19])(=[O:20])[c:12]3[c:6]([c:8]([c:3]([c:5]([c:11]3[O:22][H:38])[H:29])[H:27])[C:16]([H:35])([H:36])[H:37])[H:30])[C:13](=[O:18])[O:23][H:39])[H:26]', inchi_key='BXIKUHGWBXRTJF-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18438317, cmiles='[H:25][c:1]1[c:2]([c:7]([c:10]2[c:9]([c:4]1[H:28])[N@@:17]([C:14]([C:15]([O:21]2)([H:33])[H:34])([H:31])[H:32])[S:24](=[O:19])(=[O:20])[c:12]3[c:6]([c:8]([c:3]([c:5]([c:11]3[O:22][H:38])[H:29])[H:27])[C:16]([H:35])([H:36])[H:37])[H:30])[C:13](=[O:18])[O:23][H:39])[H:26]', inchi_key='BXIKUHGWBXRTJF-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18438318, cmiles='[H:25][c:1]1[c:2]([c:7]([c:10]2[c:9]([c:4]1[H:28])[N@@:17]([C:14]([C:15]([O:21]2)([H:33])[H:34])([H:31])[H:32])[S:24](=[O:19])(=[O:20])[c:12]3[c:6]([c:8]([c:3]([c:5]([c:11]3[O:22][H:38])[H:29])[H:27])[C:16]([H:35])([H:36])[H:37])[H:30])[C:13](=[O:18])[O:23][H:39])[H:26]', inchi_key='BXIKUHGWBXRTJF-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18438319, cmiles='[H:25][c:1]1[c:2]([c:7]([c:10]2[c:9]([c:4]1[H:28])[N@@:17]([C:14]([C:15]([O:21]2)([H:33])[H:34])([H:31])[H:32])[S:24](=[O:19])(=[O:20])[c:12]3[c:6]([c:8]([c:3]([c:5]([c:11]3[O:22][H:38])[H:29])[H:27])[C:16]([H:35])([H:36])[H:37])[H:30])[C:13](=[O:18])[O:23][H:39])[H:26]', inchi_key='BXIKUHGWBXRTJF-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18438320, cmiles='[H:25][c:1]1[c:2]([c:7]([c:10]2[c:9]([c:4]1[H:28])[N@@:17]([C:14]([C:15]([O:21]2)([H:33])[H:34])([H:31])[H:32])[S:24](=[O:19])(=[O:20])[c:12]3[c:6]([c:8]([c:3]([c:5]([c:11]3[O:22][H:38])[H:29])[H:27])[C:16]([H:35])([H:36])[H:37])[H:30])[C:13](=[O:18])[O:23][H:39])[H:26]', inchi_key='BXIKUHGWBXRTJF-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18438321, cmiles='[H:25][c:1]1[c:2]([c:7]([c:10]2[c:9]([c:4]1[H:28])[N@@:17]([C:14]([C:15]([O:21]2)([H:33])[H:34])([H:31])[H:32])[S:24](=[O:19])(=[O:20])[c:12]3[c:6]([c:8]([c:3]([c:5]([c:11]3[O:22][H:38])[H:29])[H:27])[C:16]([H:35])([H:36])[H:37])[H:30])[C:13](=[O:18])[O:23][H:39])[H:26]', inchi_key='BXIKUHGWBXRTJF-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18438322, cmiles='[H:25][c:1]1[c:2]([c:7]([c:10]2[c:9]([c:4]1[H:28])[N@@:17]([C:14]([C:15]([O:21]2)([H:33])[H:34])([H:31])[H:32])[S:24](=[O:19])(=[O:20])[c:12]3[c:6]([c:8]([c:3]([c:5]([c:11]3[O:22][H:38])[H:29])[H:27])[C:16]([H:35])([H:36])[H:37])[H:30])[C:13](=[O:18])[O:23][H:39])[H:26]', inchi_key='BXIKUHGWBXRTJF-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18438323, cmiles='[H:25][c:1]1[c:2]([c:7]([c:10]2[c:9]([c:4]1[H:28])[N@@:17]([C:14]([C:15]([O:21]2)([H:33])[H:34])([H:31])[H:32])[S:24](=[O:19])(=[O:20])[c:12]3[c:6]([c:8]([c:3]([c:5]([c:11]3[O:22][H:38])[H:29])[H:27])[C:16]([H:35])([H:36])[H:37])[H:30])[C:13](=[O:18])[O:23][H:39])[H:26]', inchi_key='BXIKUHGWBXRTJF-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18438324, cmiles='[H:25][c:1]1[c:2]([c:7]([c:10]2[c:9]([c:4]1[H:28])[N@@:17]([C:14]([C:15]([O:21]2)([H:33])[H:34])([H:31])[H:32])[S:24](=[O:19])(=[O:20])[c:12]3[c:6]([c:8]([c:3]([c:5]([c:11]3[O:22][H:38])[H:29])[H:27])[C:16]([H:35])([H:36])[H:37])[H:30])[C:13](=[O:18])[O:23][H:39])[H:26]', inchi_key='BXIKUHGWBXRTJF-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18438325, cmiles='[H:25][c:1]1[c:2]([c:7]([c:10]2[c:9]([c:4]1[H:28])[N@@:17]([C:14]([C:15]([O:21]2)([H:33])[H:34])([H:31])[H:32])[S:24](=[O:19])(=[O:20])[c:12]3[c:6]([c:8]([c:3]([c:5]([c:11]3[O:22][H:38])[H:29])[H:27])[C:16]([H:35])([H:36])[H:37])[H:30])[C:13](=[O:18])[O:23][H:39])[H:26]', inchi_key='BXIKUHGWBXRTJF-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18438326, cmiles='[H:25][c:1]1[c:2]([c:7]([c:10]2[c:9]([c:4]1[H:28])[N@@:17]([C:14]([C:15]([O:21]2)([H:33])[H:34])([H:31])[H:32])[S:24](=[O:19])(=[O:20])[c:12]3[c:6]([c:8]([c:3]([c:5]([c:11]3[O:22][H:38])[H:29])[H:27])[C:16]([H:35])([H:36])[H:37])[H:30])[C:13](=[O:18])[O:23][H:39])[H:26]', inchi_key='BXIKUHGWBXRTJF-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18438327, cmiles='[H:25][c:1]1[c:2]([c:5]([c:10]2[c:9]([c:4]1[H:28])[n:19][c:13]([n:21]2[C:18]([H:38])([H:39])[H:40])[N:22]([H:41])/[N:20]=[C:14]/3\\\\[c:8]4[c:3]([c:6]([c:12]([c:7]([c:11]4[O:23][C:17]([C:16]([C:15]3([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[H:31])[Br:24])[H:30])[H:27])[H:29])[H:26]', inchi_key='CYIFEXGUDFCMEI-UIBODTLPNA-N'), OptimizationResult(type='optimization', record_id=18438328, cmiles='[H:25][c:1]1[c:2]([c:5]([c:10]2[c:9]([c:4]1[H:28])[n:19][c:13]([n:21]2[C:18]([H:38])([H:39])[H:40])[N:22]([H:41])/[N:20]=[C:14]/3\\\\[c:8]4[c:3]([c:6]([c:12]([c:7]([c:11]4[O:23][C:17]([C:16]([C:15]3([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[H:31])[Br:24])[H:30])[H:27])[H:29])[H:26]', inchi_key='CYIFEXGUDFCMEI-UIBODTLPNA-N'), OptimizationResult(type='optimization', record_id=18438329, cmiles='[H:25][c:1]1[c:2]([c:5]([c:10]2[c:9]([c:4]1[H:28])[n:19][c:13]([n:21]2[C:18]([H:38])([H:39])[H:40])[N:22]([H:41])/[N:20]=[C:14]/3\\\\[c:8]4[c:3]([c:6]([c:12]([c:7]([c:11]4[O:23][C:17]([C:16]([C:15]3([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[H:31])[Br:24])[H:30])[H:27])[H:29])[H:26]', inchi_key='CYIFEXGUDFCMEI-UIBODTLPNA-N'), OptimizationResult(type='optimization', record_id=18438330, cmiles='[H:25][c:1]1[c:2]([c:5]([c:10]2[c:9]([c:4]1[H:28])[n:19][c:13]([n:21]2[C:18]([H:38])([H:39])[H:40])[N:22]([H:41])/[N:20]=[C:14]/3\\\\[c:8]4[c:3]([c:6]([c:12]([c:7]([c:11]4[O:23][C:17]([C:16]([C:15]3([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[H:31])[Br:24])[H:30])[H:27])[H:29])[H:26]', inchi_key='CYIFEXGUDFCMEI-UIBODTLPNA-N'), OptimizationResult(type='optimization', record_id=18438331, cmiles='[H:25][c:1]1[c:2]([c:5]([c:10]2[c:9]([c:4]1[H:28])[n:19][c:13]([n:21]2[C:18]([H:38])([H:39])[H:40])[N:22]([H:41])/[N:20]=[C:14]/3\\\\[c:8]4[c:3]([c:6]([c:12]([c:7]([c:11]4[O:23][C:17]([C:16]([C:15]3([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[H:31])[Br:24])[H:30])[H:27])[H:29])[H:26]', inchi_key='CYIFEXGUDFCMEI-UIBODTLPNA-N'), OptimizationResult(type='optimization', record_id=18438332, cmiles='[H:25][c:1]1[c:2]([c:5]([c:10]2[c:9]([c:4]1[H:28])[n:19][c:13]([n:21]2[C:18]([H:38])([H:39])[H:40])[N:22]([H:41])/[N:20]=[C:14]/3\\\\[c:8]4[c:3]([c:6]([c:12]([c:7]([c:11]4[O:23][C:17]([C:16]([C:15]3([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[H:31])[Br:24])[H:30])[H:27])[H:29])[H:26]', inchi_key='CYIFEXGUDFCMEI-UIBODTLPNA-N'), OptimizationResult(type='optimization', record_id=18438333, cmiles='[H:25][c:1]1[c:2]([c:5]([c:10]2[c:9]([c:4]1[H:28])[n:19][c:13]([n:21]2[C:18]([H:38])([H:39])[H:40])[N:22]([H:41])/[N:20]=[C:14]/3\\\\[c:8]4[c:3]([c:6]([c:12]([c:7]([c:11]4[O:23][C:17]([C:16]([C:15]3([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[H:31])[Br:24])[H:30])[H:27])[H:29])[H:26]', inchi_key='CYIFEXGUDFCMEI-UIBODTLPNA-N'), OptimizationResult(type='optimization', record_id=18438334, cmiles='[H:25][c:1]1[c:2]([c:5]([c:10]2[c:9]([c:4]1[H:28])[n:19][c:13]([n:21]2[C:18]([H:38])([H:39])[H:40])[N:22]([H:41])/[N:20]=[C:14]/3\\\\[c:8]4[c:3]([c:6]([c:12]([c:7]([c:11]4[O:23][C:17]([C:16]([C:15]3([H:32])[H:33])([H:34])[H:35])([H:36])[H:37])[H:31])[Br:24])[H:30])[H:27])[H:29])[H:26]', inchi_key='CYIFEXGUDFCMEI-UIBODTLPNA-N'), OptimizationResult(type='optimization', record_id=18438335, cmiles='[H:13][c:1]1[c:3]([n:7][c:5]([c:2]([c:4]1[Cl:12])[H:14])[S:11][C:6]([F:8])([F:9])[F:10])[H:15]', inchi_key='OBXCSMGTBJVCNA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438336, cmiles='[H:13][c:1]1[c:3]([n:7][c:5]([c:2]([c:4]1[Cl:12])[H:14])[S:11][C:6]([F:8])([F:9])[F:10])[H:15]', inchi_key='OBXCSMGTBJVCNA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438338, cmiles='[H:13][c:1]1[c:3]([n:7][c:5]([c:2]([c:4]1[Cl:12])[H:14])[S:11][C:6]([F:8])([F:9])[F:10])[H:15]', inchi_key='OBXCSMGTBJVCNA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438341, cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:11]([c:6]1[H:25])[N:17]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:18])[c:9]3[c:4]([c:3]([c:5]([c:10]([c:8]3[H:27])[C:16]([H:32])([H:33])[H:34])[H:24])[H:22])[H:23])[H:26])[H:21]', inchi_key='VMPNRQAXCXSEDV-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438343, cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:11]([c:6]1[H:25])[N:17]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:18])[c:9]3[c:4]([c:3]([c:5]([c:10]([c:8]3[H:27])[C:16]([H:32])([H:33])[H:34])[H:24])[H:22])[H:23])[H:26])[H:21]', inchi_key='VMPNRQAXCXSEDV-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438344, cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:11]([c:6]1[H:25])[N:17]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:18])[c:9]3[c:4]([c:3]([c:5]([c:10]([c:8]3[H:27])[C:16]([H:32])([H:33])[H:34])[H:24])[H:22])[H:23])[H:26])[H:21]', inchi_key='VMPNRQAXCXSEDV-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438345, cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:11]([c:6]1[H:25])[N:17]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:18])[c:9]3[c:4]([c:3]([c:5]([c:10]([c:8]3[H:27])[C:16]([H:32])([H:33])[H:34])[H:24])[H:22])[H:23])[H:26])[H:21]', inchi_key='VMPNRQAXCXSEDV-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438346, cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:11]([c:6]1[H:25])[N:17]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:18])[c:9]3[c:4]([c:3]([c:5]([c:10]([c:8]3[H:27])[C:16]([H:32])([H:33])[H:34])[H:24])[H:22])[H:23])[H:26])[H:21]', inchi_key='VMPNRQAXCXSEDV-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438347, cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:11]([c:6]1[H:25])[N:17]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:18])[c:9]3[c:4]([c:3]([c:5]([c:10]([c:8]3[H:27])[C:16]([H:32])([H:33])[H:34])[H:24])[H:22])[H:23])[H:26])[H:21]', inchi_key='VMPNRQAXCXSEDV-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438348, cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:11]([c:6]1[H:25])[N:17]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:18])[c:9]3[c:4]([c:3]([c:5]([c:10]([c:8]3[H:27])[C:16]([H:32])([H:33])[H:34])[H:24])[H:22])[H:23])[H:26])[H:21]', inchi_key='VMPNRQAXCXSEDV-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438349, cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:11]([c:6]1[H:25])[N:17]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:18])[c:9]3[c:4]([c:3]([c:5]([c:10]([c:8]3[H:27])[C:16]([H:32])([H:33])[H:34])[H:24])[H:22])[H:23])[H:26])[H:21]', inchi_key='VMPNRQAXCXSEDV-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438357, cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:19])[O:15][H:25])[H:20])/[C:9](=[N:12]/[N:13]([H:24])[C:8]2=[N:11][C:7](=[O:14])[C:10]([S:16]2)([H:22])[H:23])/[H:21])[H:18]', inchi_key='DGHCJBIQTOAXJQ-ADEMZGKBNA-N'), OptimizationResult(type='optimization', record_id=18438350, cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:11]([c:6]1[H:25])[N:17]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:18])[c:9]3[c:4]([c:3]([c:5]([c:10]([c:8]3[H:27])[C:16]([H:32])([H:33])[H:34])[H:24])[H:22])[H:23])[H:26])[H:21]', inchi_key='VMPNRQAXCXSEDV-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438351, cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:11]([c:6]1[H:25])[N:17]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:18])[c:9]3[c:4]([c:3]([c:5]([c:10]([c:8]3[H:27])[C:16]([H:32])([H:33])[H:34])[H:24])[H:22])[H:23])[H:26])[H:21]', inchi_key='VMPNRQAXCXSEDV-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438352, cmiles='[H:14][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:16])[S:13][C:8]([H:21])([H:22])[C:7]([H:18])([H:19])[H:20])[H:17])[C:9]([F:10])([F:11])[F:12])[H:15]', inchi_key='HIAGQDRTGGYWJW-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438353, cmiles='[H:14][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:16])[S:13][C:8]([H:21])([H:22])[C:7]([H:18])([H:19])[H:20])[H:17])[C:9]([F:10])([F:11])[F:12])[H:15]', inchi_key='HIAGQDRTGGYWJW-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438354, cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:19])[O:15][H:25])[H:20])/[C:9](=[N:12]/[N:13]([H:24])[C:8]2=[N:11][C:7](=[O:14])[C:10]([S:16]2)([H:22])[H:23])/[H:21])[H:18]', inchi_key='DGHCJBIQTOAXJQ-ADEMZGKBNA-N'), OptimizationResult(type='optimization', record_id=18438355, cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:19])[O:15][H:25])[H:20])/[C:9](=[N:12]/[N:13]([H:24])[C:8]2=[N:11][C:7](=[O:14])[C:10]([S:16]2)([H:22])[H:23])/[H:21])[H:18]', inchi_key='DGHCJBIQTOAXJQ-ADEMZGKBNA-N'), OptimizationResult(type='optimization', record_id=18438356, cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:19])[O:15][H:25])[H:20])/[C:9](=[N:12]/[N:13]([H:24])[C:8]2=[N:11][C:7](=[O:14])[C:10]([S:16]2)([H:22])[H:23])/[H:21])[H:18]', inchi_key='DGHCJBIQTOAXJQ-ADEMZGKBNA-N'), OptimizationResult(type='optimization', record_id=18438358, cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:19])[O:15][H:25])[H:20])/[C:9](=[N:12]/[N:13]([H:24])[C:8]2=[N:11][C:7](=[O:14])[C:10]([S:16]2)([H:22])[H:23])/[H:21])[H:18]', inchi_key='DGHCJBIQTOAXJQ-ADEMZGKBNA-N'), OptimizationResult(type='optimization', record_id=18438359, cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:19])[O:15][H:25])[H:20])/[C:9](=[N:12]/[N:13]([H:24])[C:8]2=[N:11][C:7](=[O:14])[C:10]([S:16]2)([H:22])[H:23])/[H:21])[H:18]', inchi_key='DGHCJBIQTOAXJQ-ADEMZGKBNA-N'), OptimizationResult(type='optimization', record_id=18438360, cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:19])[O:15][H:25])[H:20])/[C:9](=[N:12]/[N:13]([H:24])[C:8]2=[N:11][C:7](=[O:14])[C:10]([S:16]2)([H:22])[H:23])/[H:21])[H:18]', inchi_key='DGHCJBIQTOAXJQ-ADEMZGKBNA-N'), OptimizationResult(type='optimization', record_id=18438361, cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:19])[O:15][H:25])[H:20])/[C:9](=[N:12]/[N:13]([H:24])[C:8]2=[N:11][C:7](=[O:14])[C:10]([S:16]2)([H:22])[H:23])/[H:21])[H:18]', inchi_key='DGHCJBIQTOAXJQ-ADEMZGKBNA-N'), OptimizationResult(type='optimization', record_id=18438362, cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:19])[O:15][H:25])[H:20])/[C:9](=[N:12]/[N:13]([H:24])[C:8]2=[N:11][C:7](=[O:14])[C:10]([S:16]2)([H:22])[H:23])/[H:21])[H:18]', inchi_key='DGHCJBIQTOAXJQ-ADEMZGKBNA-N'), OptimizationResult(type='optimization', record_id=18438363, cmiles='[H:17][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:19])[O:15][H:25])[H:20])/[C:9](=[N:12]/[N:13]([H:24])[C:8]2=[N:11][C:7](=[O:14])[C:10]([S:16]2)([H:22])[H:23])/[H:21])[H:18]', inchi_key='DGHCJBIQTOAXJQ-ADEMZGKBNA-N'), OptimizationResult(type='optimization', record_id=18438364, cmiles='[H:13][c:1]1[c:2]([c:4]([n:7][c:5]([c:3]1[H:15])[I:12])[S:11][C:6]([F:8])([F:9])[F:10])[H:14]', inchi_key='VNBYRRQUVLSYTB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438365, cmiles='[H:13][c:1]1[c:2]([c:4]([n:7][c:5]([c:3]1[H:15])[I:12])[S:11][C:6]([F:8])([F:9])[F:10])[H:14]', inchi_key='VNBYRRQUVLSYTB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438367, cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:10]([c:5]1[H:24])[N:16]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:17])[c:9]3[c:4]([c:3]([c:6]([c:11]([c:8]3[H:27])[F:18])[H:25])[H:22])[H:23])[H:26])[H:21]', inchi_key='ZXXUHSTUAWKJDG-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438368, cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:10]([c:5]1[H:24])[N:16]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:17])[c:9]3[c:4]([c:3]([c:6]([c:11]([c:8]3[H:27])[F:18])[H:25])[H:22])[H:23])[H:26])[H:21]', inchi_key='ZXXUHSTUAWKJDG-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438369, cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:10]([c:5]1[H:24])[N:16]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:17])[c:9]3[c:4]([c:3]([c:6]([c:11]([c:8]3[H:27])[F:18])[H:25])[H:22])[H:23])[H:26])[H:21]', inchi_key='ZXXUHSTUAWKJDG-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438370, cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:10]([c:5]1[H:24])[N:16]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:17])[c:9]3[c:4]([c:3]([c:6]([c:11]([c:8]3[H:27])[F:18])[H:25])[H:22])[H:23])[H:26])[H:21]', inchi_key='ZXXUHSTUAWKJDG-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438371, cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:10]([c:5]1[H:24])[N:16]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:17])[c:9]3[c:4]([c:3]([c:6]([c:11]([c:8]3[H:27])[F:18])[H:25])[H:22])[H:23])[H:26])[H:21]', inchi_key='ZXXUHSTUAWKJDG-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438372, cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:10]([c:5]1[H:24])[N:16]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:17])[c:9]3[c:4]([c:3]([c:6]([c:11]([c:8]3[H:27])[F:18])[H:25])[H:22])[H:23])[H:26])[H:21]', inchi_key='ZXXUHSTUAWKJDG-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438394, cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:10]([c:5]1[H:24])[N:16]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:17])[c:9]3[c:4]([c:3]([c:6]([c:11]([c:8]3[H:27])[F:18])[H:25])[H:22])[H:23])[H:26])[H:21]', inchi_key='ZXXUHSTUAWKJDG-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438395, cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:10]([c:5]1[H:24])[N:16]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:17])[c:9]3[c:4]([c:3]([c:6]([c:11]([c:8]3[H:27])[F:18])[H:25])[H:22])[H:23])[H:26])[H:21]', inchi_key='ZXXUHSTUAWKJDG-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438396, cmiles='[H:20][c:1]1[c:2]([c:7]([c:12]2[c:10]([c:5]1[H:24])[N:16]([C:14]([C:15]([S:19]2)([H:30])[H:31])([H:28])[H:29])[C:13](=[O:17])[c:9]3[c:4]([c:3]([c:6]([c:11]([c:8]3[H:27])[F:18])[H:25])[H:22])[H:23])[H:26])[H:21]', inchi_key='ZXXUHSTUAWKJDG-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438397, cmiles='[H:12][c:1]1[c:4]([c:2]([c:6]([c:3]([c:5]1[S:10][C:8]([H:18])([H:19])[C:7]([H:15])([H:16])[H:17])[H:14])[Cl:11])[H:13])[F:9]', inchi_key='FTTKTXSDAXLUBM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438398, cmiles='[H:12][c:1]1[c:4]([c:2]([c:6]([c:3]([c:5]1[S:10][C:8]([H:18])([H:19])[C:7]([H:15])([H:16])[H:17])[H:14])[Cl:11])[H:13])[F:9]', inchi_key='FTTKTXSDAXLUBM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438399, cmiles='[H:23][c:1]1[c:3]([c:7]([c:11]([c:8]([c:4]1[H:26])[H:30])[N:17]\\\\2[C:13](=[O:18])[C:15]([S:21]/[C:14]2=[N:16]\\\\[S:22](=[O:19])(=[O:20])[c:12]3[c:9]([c:5]([c:2]([c:6]([c:10]3[H:32])[H:28])[H:24])[H:27])[H:31])([H:33])[H:34])[H:29])[H:25]', inchi_key='ZAGPLLBFUWFUQH-NXVVXOECNA-N'), OptimizationResult(type='optimization', record_id=18438400, cmiles='[H:16][c:2]1[c:3]([c:7]([c:4]([c:6]([c:5]1[C@@:9]([H:21])([C:8]([H:19])([H:20])[C:1]#[N:10])[N:11]([H:22])[H:23])[N+:12](=[O:14])[O-:13])[H:18])[F:15])[H:17]', inchi_key='GKUCRKARRYLTMY-MRVPVSSYNA-N'), OptimizationResult(type='optimization', record_id=18438401, cmiles='[H:16][c:2]1[c:3]([c:7]([c:4]([c:6]([c:5]1[C@@:9]([H:21])([C:8]([H:19])([H:20])[C:1]#[N:10])[N:11]([H:22])[H:23])[N+:12](=[O:14])[O-:13])[H:18])[F:15])[H:17]', inchi_key='GKUCRKARRYLTMY-MRVPVSSYNA-N'), OptimizationResult(type='optimization', record_id=18438425, cmiles='[H:16][c:2]1[c:3]([c:7]([c:4]([c:6]([c:5]1[C@@:9]([H:21])([C:8]([H:19])([H:20])[C:1]#[N:10])[N:11]([H:22])[H:23])[N+:12](=[O:14])[O-:13])[H:18])[F:15])[H:17]', inchi_key='GKUCRKARRYLTMY-MRVPVSSYNA-N'), OptimizationResult(type='optimization', record_id=18438426, cmiles='[H:16][c:2]1[c:3]([c:7]([c:4]([c:6]([c:5]1[C@@:9]([H:21])([C:8]([H:19])([H:20])[C:1]#[N:10])[N:11]([H:22])[H:23])[N+:12](=[O:14])[O-:13])[H:18])[F:15])[H:17]', inchi_key='GKUCRKARRYLTMY-MRVPVSSYNA-N'), OptimizationResult(type='optimization', record_id=18438427, cmiles='[H:16][c:2]1[c:3]([c:7]([c:4]([c:6]([c:5]1[C@@:9]([H:21])([C:8]([H:19])([H:20])[C:1]#[N:10])[N:11]([H:22])[H:23])[N+:12](=[O:14])[O-:13])[H:18])[F:15])[H:17]', inchi_key='GKUCRKARRYLTMY-MRVPVSSYNA-N'), OptimizationResult(type='optimization', record_id=18438428, cmiles='[H:15][c:2]1[c:4]([c:6]([c:3]([c:7]([c:5]1[F:12])[Br:14])[H:16])[F:13])[O:11][C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:1]#[N:10]', inchi_key='BFLCMYNHPCBHOU-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438429, cmiles='[H:15][c:2]1[c:4]([c:6]([c:3]([c:7]([c:5]1[F:12])[Br:14])[H:16])[F:13])[O:11][C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:1]#[N:10]', inchi_key='BFLCMYNHPCBHOU-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438430, cmiles='[H:15][c:2]1[c:4]([c:6]([c:3]([c:7]([c:5]1[F:12])[Br:14])[H:16])[F:13])[O:11][C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:1]#[N:10]', inchi_key='BFLCMYNHPCBHOU-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438431, cmiles='[H:15][c:2]1[c:4]([c:6]([c:3]([c:7]([c:5]1[F:12])[Br:14])[H:16])[F:13])[O:11][C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:1]#[N:10]', inchi_key='BFLCMYNHPCBHOU-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438499, cmiles='[H:15][c:2]1[c:4]([c:6]([c:3]([c:7]([c:5]1[F:12])[Br:14])[H:16])[F:13])[O:11][C:9]([H:19])([H:20])[C:8]([H:17])([H:18])[C:1]#[N:10]', inchi_key='BFLCMYNHPCBHOU-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438503, cmiles='[H:22][c:1]1[c:3]([c:6]([c:4]([c:2]([c:5]1/[N:15]=[N:16]/[c:10]2[n:14][n:17]3[c:9](=[O:18])[c:7]([c:8]([n:13][c:11]3[s:19]2)[C:12]([H:26])([H:27])[H:28])[Br:21])[H:23])[H:25])[Br:20])[H:24]', inchi_key='IMLCFYDEDJDFDA-WUKNDPDINA-N'), OptimizationResult(type='optimization', record_id=18438504, cmiles='[H:13][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[S:11][C:7](=[O:9])[C:8]([H:16])([H:17])[H:18])[H:15])[F:10])[Cl:12])[H:14]', inchi_key='UJSRHESZAVJFFO-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438505, cmiles='[H:13][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[S:11][C:7](=[O:9])[C:8]([H:16])([H:17])[H:18])[H:15])[F:10])[Cl:12])[H:14]', inchi_key='UJSRHESZAVJFFO-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438506, cmiles='[H:13][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[S:11][C:7](=[O:9])[C:8]([H:16])([H:17])[H:18])[H:15])[F:10])[Cl:12])[H:14]', inchi_key='UJSRHESZAVJFFO-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438507, cmiles='[H:13][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[S:11][C:7](=[O:9])[C:8]([H:16])([H:17])[H:18])[H:15])[F:10])[Cl:12])[H:14]', inchi_key='UJSRHESZAVJFFO-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438508, cmiles='[H:13][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[S:11][C:7](=[O:9])[C:8]([H:16])([H:17])[H:18])[H:15])[F:10])[Cl:12])[H:14]', inchi_key='UJSRHESZAVJFFO-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438509, cmiles='[H:13][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[S:11][C:7](=[O:9])[C:8]([H:16])([H:17])[H:18])[H:15])[F:10])[Cl:12])[H:14]', inchi_key='UJSRHESZAVJFFO-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438510, cmiles='[H:19][c:1]1[c:4]([c:11]([c:5]([c:2]([c:9]1[S:16][c:10]2[c:3]([c:6]([c:12]([c:7]([c:8]2[C:13](=[O:14])[O:15][H:26])[H:25])[Cl:18])[H:24])[H:21])[H:20])[H:23])[Cl:17])[H:22]', inchi_key='YVCUWBJKGWDSBE-WYUMXYHSNA-N'), OptimizationResult(type='optimization', record_id=18438511, cmiles='[H:19][c:1]1[c:4]([c:11]([c:5]([c:2]([c:9]1[S:16][c:10]2[c:3]([c:6]([c:12]([c:7]([c:8]2[C:13](=[O:14])[O:15][H:26])[H:25])[Cl:18])[H:24])[H:21])[H:20])[H:23])[Cl:17])[H:22]', inchi_key='YVCUWBJKGWDSBE-WYUMXYHSNA-N'), OptimizationResult(type='optimization', record_id=18438512, cmiles='[H:19][c:1]1[c:4]([c:11]([c:5]([c:2]([c:9]1[S:16][c:10]2[c:3]([c:6]([c:12]([c:7]([c:8]2[C:13](=[O:14])[O:15][H:26])[H:25])[Cl:18])[H:24])[H:21])[H:20])[H:23])[Cl:17])[H:22]', inchi_key='YVCUWBJKGWDSBE-WYUMXYHSNA-N'), OptimizationResult(type='optimization', record_id=18438513, cmiles='[H:19][c:1]1[c:4]([c:11]([c:5]([c:2]([c:9]1[S:16][c:10]2[c:3]([c:6]([c:12]([c:7]([c:8]2[C:13](=[O:14])[O:15][H:26])[H:25])[Cl:18])[H:24])[H:21])[H:20])[H:23])[Cl:17])[H:22]', inchi_key='YVCUWBJKGWDSBE-WYUMXYHSNA-N'), OptimizationResult(type='optimization', record_id=18438514, cmiles='[H:19][c:1]1[c:4]([c:11]([c:5]([c:2]([c:9]1[S:16][c:10]2[c:3]([c:6]([c:12]([c:7]([c:8]2[C:13](=[O:14])[O:15][H:26])[H:25])[Cl:18])[H:24])[H:21])[H:20])[H:23])[Cl:17])[H:22]', inchi_key='YVCUWBJKGWDSBE-WYUMXYHSNA-N'), OptimizationResult(type='optimization', record_id=18438515, cmiles='[H:19][c:1]1[c:4]([c:11]([c:5]([c:2]([c:9]1[S:16][c:10]2[c:3]([c:6]([c:12]([c:7]([c:8]2[C:13](=[O:14])[O:15][H:26])[H:25])[Cl:18])[H:24])[H:21])[H:20])[H:23])[Cl:17])[H:22]', inchi_key='YVCUWBJKGWDSBE-WYUMXYHSNA-N'), OptimizationResult(type='optimization', record_id=18438516, cmiles='[H:19][c:1]1[c:4]([c:11]([c:5]([c:2]([c:9]1[S:16][c:10]2[c:3]([c:6]([c:12]([c:7]([c:8]2[C:13](=[O:14])[O:15][H:26])[H:25])[Cl:18])[H:24])[H:21])[H:20])[H:23])[Cl:17])[H:22]', inchi_key='YVCUWBJKGWDSBE-WYUMXYHSNA-N'), OptimizationResult(type='optimization', record_id=18438517, cmiles='[H:19][c:1]1[c:4]([c:11]([c:5]([c:2]([c:9]1[S:16][c:10]2[c:3]([c:6]([c:12]([c:7]([c:8]2[C:13](=[O:14])[O:15][H:26])[H:25])[Cl:18])[H:24])[H:21])[H:20])[H:23])[Cl:17])[H:22]', inchi_key='YVCUWBJKGWDSBE-WYUMXYHSNA-N'), OptimizationResult(type='optimization', record_id=18438518, cmiles='[H:19][c:1]1[c:4]([c:11]([c:5]([c:2]([c:9]1[S:16][c:10]2[c:3]([c:6]([c:12]([c:7]([c:8]2[C:13](=[O:14])[O:15][H:26])[H:25])[Cl:18])[H:24])[H:21])[H:20])[H:23])[Cl:17])[H:22]', inchi_key='YVCUWBJKGWDSBE-WYUMXYHSNA-N'), OptimizationResult(type='optimization', record_id=18438519, cmiles='[H:19][c:1]1[c:4]([c:11]([c:5]([c:2]([c:9]1[S:16][c:10]2[c:3]([c:6]([c:12]([c:7]([c:8]2[C:13](=[O:14])[O:15][H:26])[H:25])[Cl:18])[H:24])[H:21])[H:20])[H:23])[Cl:17])[H:22]', inchi_key='YVCUWBJKGWDSBE-WYUMXYHSNA-N'), OptimizationResult(type='optimization', record_id=18438520, cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438521, cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438522, cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438523, cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438524, cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438525, cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438526, cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438527, cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438528, cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438529, cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438530, cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438531, cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438532, cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438545, cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438596, cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438614, cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438615, cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438616, cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438644, cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438645, cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438646, cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438647, cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438655, cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438681, cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438682, cmiles='[H:20][c:1]1[c:2]([c:7]2[c:8]([c:5]([c:6]1[N:12]([H:27])[S:18](=[O:13])(=[O:14])[c:9]3[c:3]([c:4]([c:10]([s:17]3)[Cl:19])[H:23])[H:22])[H:24])[O:16][C:11]([O:15]2)([H:25])[H:26])[H:21]', inchi_key='HWIHHQDATLSRAA-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438683, cmiles='[H:21][c:1]1[c:2]([c:4]([c:10]2[c:8]([c:3]1[H:23])[c:13]([c:14]([s:17]2)/[C:15](=[N:16]/[c:9]3[c:7]([c:11]([c:5]([c:6]([c:12]3[Cl:19])[H:26])[H:25])[Cl:18])[H:27])/[H:28])[Cl:20])[H:24])[H:22]', inchi_key='MEULQUZQHHXICH-UFWORHAWNA-N'), OptimizationResult(type='optimization', record_id=18438684, cmiles='[H:21][c:1]1[c:2]([c:4]([c:10]2[c:8]([c:3]1[H:23])[c:13]([c:14]([s:17]2)/[C:15](=[N:16]/[c:9]3[c:7]([c:11]([c:5]([c:6]([c:12]3[Cl:19])[H:26])[H:25])[Cl:18])[H:27])/[H:28])[Cl:20])[H:24])[H:22]', inchi_key='MEULQUZQHHXICH-UFWORHAWNA-N'), OptimizationResult(type='optimization', record_id=18438685, cmiles='[H:21][c:1]1[c:2]([c:4]([c:10]2[c:8]([c:3]1[H:23])[c:13]([c:14]([s:17]2)/[C:15](=[N:16]/[c:9]3[c:7]([c:11]([c:5]([c:6]([c:12]3[Cl:19])[H:26])[H:25])[Cl:18])[H:27])/[H:28])[Cl:20])[H:24])[H:22]', inchi_key='MEULQUZQHHXICH-UFWORHAWNA-N'), OptimizationResult(type='optimization', record_id=18438686, cmiles='[H:21][c:1]1[c:2]([c:4]([c:10]2[c:8]([c:3]1[H:23])[c:13]([c:14]([s:17]2)/[C:15](=[N:16]/[c:9]3[c:7]([c:11]([c:5]([c:6]([c:12]3[Cl:19])[H:26])[H:25])[Cl:18])[H:27])/[H:28])[Cl:20])[H:24])[H:22]', inchi_key='MEULQUZQHHXICH-UFWORHAWNA-N'), OptimizationResult(type='optimization', record_id=18438687, cmiles='[H:24][c:1]1[c:2]([c:4]([c:9]2[c:8]([c:3]1[H:26])[C:15]([C:17]([N:20]([C:16]2([H:33])[H:34])[C:14](=[O:22])[N:21]([H:40])[c:11]3[c:6]([c:5]([c:10]4[c:12]([c:7]3[H:30])[o:23][c:13]([n:19]4)[C:18]([H:37])([H:38])[H:39])[H:28])[H:29])([H:35])[H:36])([H:31])[H:32])[H:27])[H:25]', inchi_key='PGHFQDWERVOIQY-UYBDAZJANA-N'), OptimizationResult(type='optimization', record_id=18438688, cmiles='[H:24][c:1]1[c:2]([c:4]([c:9]2[c:8]([c:3]1[H:26])[C:15]([C:17]([N:20]([C:16]2([H:33])[H:34])[C:14](=[O:22])[N:21]([H:40])[c:11]3[c:6]([c:5]([c:10]4[c:12]([c:7]3[H:30])[o:23][c:13]([n:19]4)[C:18]([H:37])([H:38])[H:39])[H:28])[H:29])([H:35])[H:36])([H:31])[H:32])[H:27])[H:25]', inchi_key='PGHFQDWERVOIQY-UYBDAZJANA-N'), OptimizationResult(type='optimization', record_id=18438689, cmiles='[H:24][c:1]1[c:2]([c:4]([c:9]2[c:8]([c:3]1[H:26])[C:15]([C:17]([N:20]([C:16]2([H:33])[H:34])[C:14](=[O:22])[N:21]([H:40])[c:11]3[c:6]([c:5]([c:10]4[c:12]([c:7]3[H:30])[o:23][c:13]([n:19]4)[C:18]([H:37])([H:38])[H:39])[H:28])[H:29])([H:35])[H:36])([H:31])[H:32])[H:27])[H:25]', inchi_key='PGHFQDWERVOIQY-UYBDAZJANA-N'), OptimizationResult(type='optimization', record_id=18438690, cmiles='[H:24][c:1]1[c:2]([c:4]([c:9]2[c:8]([c:3]1[H:26])[C:15]([C:17]([N:20]([C:16]2([H:33])[H:34])[C:14](=[O:22])[N:21]([H:40])[c:11]3[c:6]([c:5]([c:10]4[c:12]([c:7]3[H:30])[o:23][c:13]([n:19]4)[C:18]([H:37])([H:38])[H:39])[H:28])[H:29])([H:35])[H:36])([H:31])[H:32])[H:27])[H:25]', inchi_key='PGHFQDWERVOIQY-UYBDAZJANA-N'), OptimizationResult(type='optimization', record_id=18438691, cmiles='[H:24][c:1]1[c:2]([c:4]([c:9]2[c:8]([c:3]1[H:26])[C:15]([C:17]([N:20]([C:16]2([H:33])[H:34])[C:14](=[O:22])[N:21]([H:40])[c:11]3[c:6]([c:5]([c:10]4[c:12]([c:7]3[H:30])[o:23][c:13]([n:19]4)[C:18]([H:37])([H:38])[H:39])[H:28])[H:29])([H:35])[H:36])([H:31])[H:32])[H:27])[H:25]', inchi_key='PGHFQDWERVOIQY-UYBDAZJANA-N'), OptimizationResult(type='optimization', record_id=18438692, cmiles='[H:24][c:1]1[c:2]([c:4]([c:9]2[c:8]([c:3]1[H:26])[C:15]([C:17]([N:20]([C:16]2([H:33])[H:34])[C:14](=[O:22])[N:21]([H:40])[c:11]3[c:6]([c:5]([c:10]4[c:12]([c:7]3[H:30])[o:23][c:13]([n:19]4)[C:18]([H:37])([H:38])[H:39])[H:28])[H:29])([H:35])[H:36])([H:31])[H:32])[H:27])[H:25]', inchi_key='PGHFQDWERVOIQY-UYBDAZJANA-N'), OptimizationResult(type='optimization', record_id=18438693, cmiles='[H:24][c:1]1[c:2]([c:4]([c:9]2[c:8]([c:3]1[H:26])[C:15]([C:17]([N:20]([C:16]2([H:33])[H:34])[C:14](=[O:22])[N:21]([H:40])[c:11]3[c:6]([c:5]([c:10]4[c:12]([c:7]3[H:30])[o:23][c:13]([n:19]4)[C:18]([H:37])([H:38])[H:39])[H:28])[H:29])([H:35])[H:36])([H:31])[H:32])[H:27])[H:25]', inchi_key='PGHFQDWERVOIQY-UYBDAZJANA-N'), OptimizationResult(type='optimization', record_id=18438694, cmiles='[H:24][c:1]1[c:2]([c:4]([c:9]2[c:8]([c:3]1[H:26])[C:15]([C:17]([N:20]([C:16]2([H:33])[H:34])[C:14](=[O:22])[N:21]([H:40])[c:11]3[c:6]([c:5]([c:10]4[c:12]([c:7]3[H:30])[o:23][c:13]([n:19]4)[C:18]([H:37])([H:38])[H:39])[H:28])[H:29])([H:35])[H:36])([H:31])[H:32])[H:27])[H:25]', inchi_key='PGHFQDWERVOIQY-UYBDAZJANA-N'), OptimizationResult(type='optimization', record_id=18438707, cmiles='[H:24][c:1]1[c:2]([c:4]([c:9]2[c:8]([c:3]1[H:26])[C:15]([C:17]([N:20]([C:16]2([H:33])[H:34])[C:14](=[O:22])[N:21]([H:40])[c:11]3[c:6]([c:5]([c:10]4[c:12]([c:7]3[H:30])[o:23][c:13]([n:19]4)[C:18]([H:37])([H:38])[H:39])[H:28])[H:29])([H:35])[H:36])([H:31])[H:32])[H:27])[H:25]', inchi_key='PGHFQDWERVOIQY-UYBDAZJANA-N'), OptimizationResult(type='optimization', record_id=18438708, cmiles='[H:24][c:1]1[c:2]([c:4]([c:9]2[c:8]([c:3]1[H:26])[C:15]([C:17]([N:20]([C:16]2([H:33])[H:34])[C:14](=[O:22])[N:21]([H:40])[c:11]3[c:6]([c:5]([c:10]4[c:12]([c:7]3[H:30])[o:23][c:13]([n:19]4)[C:18]([H:37])([H:38])[H:39])[H:28])[H:29])([H:35])[H:36])([H:31])[H:32])[H:27])[H:25]', inchi_key='PGHFQDWERVOIQY-UYBDAZJANA-N'), OptimizationResult(type='optimization', record_id=18438709, cmiles='[H:24][c:1]1[c:2]([c:4]([c:9]2[c:8]([c:3]1[H:26])[C:15]([C:17]([N:20]([C:16]2([H:33])[H:34])[C:14](=[O:22])[N:21]([H:40])[c:11]3[c:6]([c:5]([c:10]4[c:12]([c:7]3[H:30])[o:23][c:13]([n:19]4)[C:18]([H:37])([H:38])[H:39])[H:28])[H:29])([H:35])[H:36])([H:31])[H:32])[H:27])[H:25]', inchi_key='PGHFQDWERVOIQY-UYBDAZJANA-N'), OptimizationResult(type='optimization', record_id=18438710, cmiles='[H:24][c:1]1[c:2]([c:4]([c:9]2[c:8]([c:3]1[H:26])[C:15]([C:17]([N:20]([C:16]2([H:33])[H:34])[C:14](=[O:22])[N:21]([H:40])[c:11]3[c:6]([c:5]([c:10]4[c:12]([c:7]3[H:30])[o:23][c:13]([n:19]4)[C:18]([H:37])([H:38])[H:39])[H:28])[H:29])([H:35])[H:36])([H:31])[H:32])[H:27])[H:25]', inchi_key='PGHFQDWERVOIQY-UYBDAZJANA-N'), OptimizationResult(type='optimization', record_id=18438711, cmiles='[H:24][c:1]1[c:2]([c:4]([c:9]2[c:8]([c:3]1[H:26])[C:15]([C:17]([N:20]([C:16]2([H:33])[H:34])[C:14](=[O:22])[N:21]([H:40])[c:11]3[c:6]([c:5]([c:10]4[c:12]([c:7]3[H:30])[o:23][c:13]([n:19]4)[C:18]([H:37])([H:38])[H:39])[H:28])[H:29])([H:35])[H:36])([H:31])[H:32])[H:27])[H:25]', inchi_key='PGHFQDWERVOIQY-UYBDAZJANA-N'), OptimizationResult(type='optimization', record_id=18438712, cmiles='[H:24][c:1]1[c:2]([c:4]([c:9]2[c:8]([c:3]1[H:26])[C:15]([C:17]([N:20]([C:16]2([H:33])[H:34])[C:14](=[O:22])[N:21]([H:40])[c:11]3[c:6]([c:5]([c:10]4[c:12]([c:7]3[H:30])[o:23][c:13]([n:19]4)[C:18]([H:37])([H:38])[H:39])[H:28])[H:29])([H:35])[H:36])([H:31])[H:32])[H:27])[H:25]', inchi_key='PGHFQDWERVOIQY-UYBDAZJANA-N'), OptimizationResult(type='optimization', record_id=18438713, cmiles='[H:24][c:1]1[c:2]([c:4]([c:9]2[c:8]([c:3]1[H:26])[C:15]([C:17]([N:20]([C:16]2([H:33])[H:34])[C:14](=[O:22])[N:21]([H:40])[c:11]3[c:6]([c:5]([c:10]4[c:12]([c:7]3[H:30])[o:23][c:13]([n:19]4)[C:18]([H:37])([H:38])[H:39])[H:28])[H:29])([H:35])[H:36])([H:31])[H:32])[H:27])[H:25]', inchi_key='PGHFQDWERVOIQY-UYBDAZJANA-N'), OptimizationResult(type='optimization', record_id=18438744, cmiles='[H:24][c:1]1[c:2]([c:4]([c:9]2[c:8]([c:3]1[H:26])[C:15]([C:17]([N:20]([C:16]2([H:33])[H:34])[C:14](=[O:22])[N:21]([H:40])[c:11]3[c:6]([c:5]([c:10]4[c:12]([c:7]3[H:30])[o:23][c:13]([n:19]4)[C:18]([H:37])([H:38])[H:39])[H:28])[H:29])([H:35])[H:36])([H:31])[H:32])[H:27])[H:25]', inchi_key='PGHFQDWERVOIQY-UYBDAZJANA-N'), OptimizationResult(type='optimization', record_id=18438745, cmiles='[H:24][c:1]1[c:2]([c:4]([c:9]2[c:8]([c:3]1[H:26])[C:15]([C:17]([N:20]([C:16]2([H:33])[H:34])[C:14](=[O:22])[N:21]([H:40])[c:11]3[c:6]([c:5]([c:10]4[c:12]([c:7]3[H:30])[o:23][c:13]([n:19]4)[C:18]([H:37])([H:38])[H:39])[H:28])[H:29])([H:35])[H:36])([H:31])[H:32])[H:27])[H:25]', inchi_key='PGHFQDWERVOIQY-UYBDAZJANA-N'), OptimizationResult(type='optimization', record_id=18438746, cmiles='[H:24][c:1]1[c:2]([c:4]([c:9]2[c:8]([c:3]1[H:26])[C:15]([C:17]([N:20]([C:16]2([H:33])[H:34])[C:14](=[O:22])[N:21]([H:40])[c:11]3[c:6]([c:5]([c:10]4[c:12]([c:7]3[H:30])[o:23][c:13]([n:19]4)[C:18]([H:37])([H:38])[H:39])[H:28])[H:29])([H:35])[H:36])([H:31])[H:32])[H:27])[H:25]', inchi_key='PGHFQDWERVOIQY-UYBDAZJANA-N'), OptimizationResult(type='optimization', record_id=18438747, cmiles='[H:25][c:1]1[c:3]([c:2]([n:16]([n:15]1)[C:13]([H:40])([H:41])[H:42])[H:26])[N:17]2[C:4](=[O:20])[C:6]([N:18]([C@:11]3([C:9]2([H:33])[H:34])[C:7]([C:8]([N@:19]([C:10]3([H:35])[H:36])[S:24](=[O:22])(=[O:23])[C:14]([H:43])([H:44])[H:45])([H:31])[H:32])([H:29])[H:30])[C:5](=[O:21])[C:12]([H:37])([H:38])[H:39])([H:27])[H:28]', inchi_key='RCKRNIRPDQWORQ-CQSZACIVNA-N'), OptimizationResult(type='optimization', record_id=18438748, cmiles='[H:25][c:1]1[c:3]([c:2]([n:16]([n:15]1)[C:13]([H:40])([H:41])[H:42])[H:26])[N:17]2[C:4](=[O:20])[C:6]([N:18]([C@:11]3([C:9]2([H:33])[H:34])[C:7]([C:8]([N@:19]([C:10]3([H:35])[H:36])[S:24](=[O:22])(=[O:23])[C:14]([H:43])([H:44])[H:45])([H:31])[H:32])([H:29])[H:30])[C:5](=[O:21])[C:12]([H:37])([H:38])[H:39])([H:27])[H:28]', inchi_key='RCKRNIRPDQWORQ-CQSZACIVNA-N'), OptimizationResult(type='optimization', record_id=18438862, cmiles='[H:14][c:1]1[c:4]([c:3]([c:6]([c:2]([c:5]1[Cl:12])[H:15])[Cl:13])[C@@:9]2([C:7]([C:8]([N:10]2[H:21])([H:18])[H:19])([H:16])[H:17])[H:20])[O:11][H:22]', inchi_key='PVWHZSDZJCAKIP-ZETCQYMHNA-N'), OptimizationResult(type='optimization', record_id=18438749, cmiles='[H:25][c:1]1[c:3]([c:2]([n:16]([n:15]1)[C:13]([H:40])([H:41])[H:42])[H:26])[N:17]2[C:4](=[O:20])[C:6]([N:18]([C@:11]3([C:9]2([H:33])[H:34])[C:7]([C:8]([N@:19]([C:10]3([H:35])[H:36])[S:24](=[O:22])(=[O:23])[C:14]([H:43])([H:44])[H:45])([H:31])[H:32])([H:29])[H:30])[C:5](=[O:21])[C:12]([H:37])([H:38])[H:39])([H:27])[H:28]', inchi_key='RCKRNIRPDQWORQ-CQSZACIVNA-N'), OptimizationResult(type='optimization', record_id=18438750, cmiles='[H:25][c:1]1[c:3]([c:2]([n:16]([n:15]1)[C:13]([H:40])([H:41])[H:42])[H:26])[N:17]2[C:4](=[O:20])[C:6]([N:18]([C@:11]3([C:9]2([H:33])[H:34])[C:7]([C:8]([N@:19]([C:10]3([H:35])[H:36])[S:24](=[O:22])(=[O:23])[C:14]([H:43])([H:44])[H:45])([H:31])[H:32])([H:29])[H:30])[C:5](=[O:21])[C:12]([H:37])([H:38])[H:39])([H:27])[H:28]', inchi_key='RCKRNIRPDQWORQ-CQSZACIVNA-N'), OptimizationResult(type='optimization', record_id=18438751, cmiles='[H:25][c:1]1[c:3]([c:2]([n:16]([n:15]1)[C:13]([H:40])([H:41])[H:42])[H:26])[N:17]2[C:4](=[O:20])[C:6]([N:18]([C@:11]3([C:9]2([H:33])[H:34])[C:7]([C:8]([N@:19]([C:10]3([H:35])[H:36])[S:24](=[O:22])(=[O:23])[C:14]([H:43])([H:44])[H:45])([H:31])[H:32])([H:29])[H:30])[C:5](=[O:21])[C:12]([H:37])([H:38])[H:39])([H:27])[H:28]', inchi_key='RCKRNIRPDQWORQ-CQSZACIVNA-N'), OptimizationResult(type='optimization', record_id=18438781, cmiles='[H:25][c:1]1[c:3]([c:2]([n:16]([n:15]1)[C:13]([H:40])([H:41])[H:42])[H:26])[N:17]2[C:4](=[O:20])[C:6]([N:18]([C@:11]3([C:9]2([H:33])[H:34])[C:7]([C:8]([N@:19]([C:10]3([H:35])[H:36])[S:24](=[O:22])(=[O:23])[C:14]([H:43])([H:44])[H:45])([H:31])[H:32])([H:29])[H:30])[C:5](=[O:21])[C:12]([H:37])([H:38])[H:39])([H:27])[H:28]', inchi_key='RCKRNIRPDQWORQ-CQSZACIVNA-N'), OptimizationResult(type='optimization', record_id=18438793, cmiles='[H:25][c:1]1[c:3]([c:2]([n:16]([n:15]1)[C:13]([H:40])([H:41])[H:42])[H:26])[N:17]2[C:4](=[O:20])[C:6]([N:18]([C@:11]3([C:9]2([H:33])[H:34])[C:7]([C:8]([N@:19]([C:10]3([H:35])[H:36])[S:24](=[O:22])(=[O:23])[C:14]([H:43])([H:44])[H:45])([H:31])[H:32])([H:29])[H:30])[C:5](=[O:21])[C:12]([H:37])([H:38])[H:39])([H:27])[H:28]', inchi_key='RCKRNIRPDQWORQ-CQSZACIVNA-N'), OptimizationResult(type='optimization', record_id=18438828, cmiles='[H:25][c:1]1[c:3]([c:2]([n:16]([n:15]1)[C:13]([H:40])([H:41])[H:42])[H:26])[N:17]2[C:4](=[O:20])[C:6]([N:18]([C@:11]3([C:9]2([H:33])[H:34])[C:7]([C:8]([N@:19]([C:10]3([H:35])[H:36])[S:24](=[O:22])(=[O:23])[C:14]([H:43])([H:44])[H:45])([H:31])[H:32])([H:29])[H:30])[C:5](=[O:21])[C:12]([H:37])([H:38])[H:39])([H:27])[H:28]', inchi_key='RCKRNIRPDQWORQ-CQSZACIVNA-N'), OptimizationResult(type='optimization', record_id=18438829, cmiles='[H:25][c:1]1[c:3]([c:2]([n:16]([n:15]1)[C:13]([H:40])([H:41])[H:42])[H:26])[N:17]2[C:4](=[O:20])[C:6]([N:18]([C@:11]3([C:9]2([H:33])[H:34])[C:7]([C:8]([N@:19]([C:10]3([H:35])[H:36])[S:24](=[O:22])(=[O:23])[C:14]([H:43])([H:44])[H:45])([H:31])[H:32])([H:29])[H:30])[C:5](=[O:21])[C:12]([H:37])([H:38])[H:39])([H:27])[H:28]', inchi_key='RCKRNIRPDQWORQ-CQSZACIVNA-N'), OptimizationResult(type='optimization', record_id=18438830, cmiles='[H:25][c:1]1[c:3]([c:2]([n:16]([n:15]1)[C:13]([H:40])([H:41])[H:42])[H:26])[N:17]2[C:4](=[O:20])[C:6]([N:18]([C@:11]3([C:9]2([H:33])[H:34])[C:7]([C:8]([N@:19]([C:10]3([H:35])[H:36])[S:24](=[O:22])(=[O:23])[C:14]([H:43])([H:44])[H:45])([H:31])[H:32])([H:29])[H:30])[C:5](=[O:21])[C:12]([H:37])([H:38])[H:39])([H:27])[H:28]', inchi_key='RCKRNIRPDQWORQ-CQSZACIVNA-N'), OptimizationResult(type='optimization', record_id=18438831, cmiles='[H:13][c:1]1[c:2]([c:3]([c:5]([n:7][c:4]1[Cl:11])[Cl:12])[O:9][H:14])[C:6](=[O:8])[O:10][H:15]', inchi_key='LOQNBXJKGZGLCJ-WXRBYKJCNA-N'), OptimizationResult(type='optimization', record_id=18438832, cmiles='[H:13][c:1]1[c:2]([c:3]([c:5]([n:7][c:4]1[Cl:11])[Cl:12])[O:9][H:14])[C:6](=[O:8])[O:10][H:15]', inchi_key='LOQNBXJKGZGLCJ-WXRBYKJCNA-N'), OptimizationResult(type='optimization', record_id=18438851, cmiles='[H:13][c:1]1[c:2]([c:3]([c:5]([n:7][c:4]1[Cl:11])[Cl:12])[O:9][H:14])[C:6](=[O:8])[O:10][H:15]', inchi_key='LOQNBXJKGZGLCJ-WXRBYKJCNA-N'), OptimizationResult(type='optimization', record_id=18438861, cmiles='[H:14][c:1]1[c:4]([c:3]([c:6]([c:2]([c:5]1[Cl:12])[H:15])[Cl:13])[C@@:9]2([C:7]([C:8]([N:10]2[H:21])([H:18])[H:19])([H:16])[H:17])[H:20])[O:11][H:22]', inchi_key='PVWHZSDZJCAKIP-ZETCQYMHNA-N'), OptimizationResult(type='optimization', record_id=18438863, cmiles='[H:19][c:1]1[c:2]([c:5]([c:9]([c:8]([c:4]1[H:22])[c:10]2[c:6]([c:3]([c:7]([c:11]([n:13]2)[Cl:18])[H:25])[H:21])[H:24])[O:14][C:12]([F:15])([F:16])[F:17])[H:23])[H:20]', inchi_key='WIIRREMNDRTYCJ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438864, cmiles='[H:19][c:1]1[c:2]([c:5]([c:9]([c:8]([c:4]1[H:22])[c:10]2[c:6]([c:3]([c:7]([c:11]([n:13]2)[Cl:18])[H:25])[H:21])[H:24])[O:14][C:12]([F:15])([F:16])[F:17])[H:23])[H:20]', inchi_key='WIIRREMNDRTYCJ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438865, cmiles='[H:19][c:1]1[c:2]([c:5]([c:9]([c:8]([c:4]1[H:22])[c:10]2[c:6]([c:3]([c:7]([c:11]([n:13]2)[Cl:18])[H:25])[H:21])[H:24])[O:14][C:12]([F:15])([F:16])[F:17])[H:23])[H:20]', inchi_key='WIIRREMNDRTYCJ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438866, cmiles='[H:19][c:1]1[c:2]([c:5]([c:9]([c:8]([c:4]1[H:22])[c:10]2[c:6]([c:3]([c:7]([c:11]([n:13]2)[Cl:18])[H:25])[H:21])[H:24])[O:14][C:12]([F:15])([F:16])[F:17])[H:23])[H:20]', inchi_key='WIIRREMNDRTYCJ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438867, cmiles='[H:19][c:1]1[c:2]([c:5]([c:9]([c:8]([c:4]1[H:22])[c:10]2[c:6]([c:3]([c:7]([c:11]([n:13]2)[Cl:18])[H:25])[H:21])[H:24])[O:14][C:12]([F:15])([F:16])[F:17])[H:23])[H:20]', inchi_key='WIIRREMNDRTYCJ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438868, cmiles='[H:19][c:1]1[c:2]([c:5]([c:9]([c:8]([c:4]1[H:22])[c:10]2[c:6]([c:3]([c:7]([c:11]([n:13]2)[Cl:18])[H:25])[H:21])[H:24])[O:14][C:12]([F:15])([F:16])[F:17])[H:23])[H:20]', inchi_key='WIIRREMNDRTYCJ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438869, cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[Cl:17])/[C:9](=[N:13]/[N:12]=[C:8]\\\\2/[N:11]=[C:7]([C:10]([S:15]2)([H:22])[H:23])[O:14][H:24])/[H:21])[Cl:16])[H:19]', inchi_key='RIJKGOXAALFOGI-SNULUUQUNA-N'), OptimizationResult(type='optimization', record_id=18438870, cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[Cl:17])/[C:9](=[N:13]/[N:12]=[C:8]\\\\2/[N:11]=[C:7]([C:10]([S:15]2)([H:22])[H:23])[O:14][H:24])/[H:21])[Cl:16])[H:19]', inchi_key='RIJKGOXAALFOGI-SNULUUQUNA-N'), OptimizationResult(type='optimization', record_id=18438871, cmiles='[H:26][c:1]1[c:2]([c:5]([c:10]([c:6]([c:3]1[H:28])[H:31])[n:22]2[n:20][c:13]([c:14]([n:21]2)[C:19]([H:40])([H:41])[H:42])[C:15](=[O:24])[N:23]3[c:11]4[c:8]([c:12]([c:7]([c:4]([c:9]4[C:16]([C:17]([C:18]3([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])[H:29])[H:32])[F:25])[H:33])[H:30])[H:27]', inchi_key='VMUVYQMRBQLZMW-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438872, cmiles='[H:26][c:1]1[c:2]([c:5]([c:10]([c:6]([c:3]1[H:28])[H:31])[n:22]2[n:20][c:13]([c:14]([n:21]2)[C:19]([H:40])([H:41])[H:42])[C:15](=[O:24])[N:23]3[c:11]4[c:8]([c:12]([c:7]([c:4]([c:9]4[C:16]([C:17]([C:18]3([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])[H:29])[H:32])[F:25])[H:33])[H:30])[H:27]', inchi_key='VMUVYQMRBQLZMW-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438873, cmiles='[H:26][c:1]1[c:2]([c:5]([c:10]([c:6]([c:3]1[H:28])[H:31])[n:22]2[n:20][c:13]([c:14]([n:21]2)[C:19]([H:40])([H:41])[H:42])[C:15](=[O:24])[N:23]3[c:11]4[c:8]([c:12]([c:7]([c:4]([c:9]4[C:16]([C:17]([C:18]3([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])[H:29])[H:32])[F:25])[H:33])[H:30])[H:27]', inchi_key='VMUVYQMRBQLZMW-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438874, cmiles='[H:26][c:1]1[c:2]([c:5]([c:10]([c:6]([c:3]1[H:28])[H:31])[n:22]2[n:20][c:13]([c:14]([n:21]2)[C:19]([H:40])([H:41])[H:42])[C:15](=[O:24])[N:23]3[c:11]4[c:8]([c:12]([c:7]([c:4]([c:9]4[C:16]([C:17]([C:18]3([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])[H:29])[H:32])[F:25])[H:33])[H:30])[H:27]', inchi_key='VMUVYQMRBQLZMW-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438875, cmiles='[H:26][c:1]1[c:2]([c:5]([c:10]([c:6]([c:3]1[H:28])[H:31])[n:22]2[n:20][c:13]([c:14]([n:21]2)[C:19]([H:40])([H:41])[H:42])[C:15](=[O:24])[N:23]3[c:11]4[c:8]([c:12]([c:7]([c:4]([c:9]4[C:16]([C:17]([C:18]3([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])[H:29])[H:32])[F:25])[H:33])[H:30])[H:27]', inchi_key='VMUVYQMRBQLZMW-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438876, cmiles='[H:26][c:1]1[c:2]([c:5]([c:10]([c:6]([c:3]1[H:28])[H:31])[n:22]2[n:20][c:13]([c:14]([n:21]2)[C:19]([H:40])([H:41])[H:42])[C:15](=[O:24])[N:23]3[c:11]4[c:8]([c:12]([c:7]([c:4]([c:9]4[C:16]([C:17]([C:18]3([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])[H:29])[H:32])[F:25])[H:33])[H:30])[H:27]', inchi_key='VMUVYQMRBQLZMW-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438877, cmiles='[H:26][c:1]1[c:2]([c:5]([c:10]([c:6]([c:3]1[H:28])[H:31])[n:22]2[n:20][c:13]([c:14]([n:21]2)[C:19]([H:40])([H:41])[H:42])[C:15](=[O:24])[N:23]3[c:11]4[c:8]([c:12]([c:7]([c:4]([c:9]4[C:16]([C:17]([C:18]3([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])[H:29])[H:32])[F:25])[H:33])[H:30])[H:27]', inchi_key='VMUVYQMRBQLZMW-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438878, cmiles='[H:26][c:1]1[c:2]([c:5]([c:10]([c:6]([c:3]1[H:28])[H:31])[n:22]2[n:20][c:13]([c:14]([n:21]2)[C:19]([H:40])([H:41])[H:42])[C:15](=[O:24])[N:23]3[c:11]4[c:8]([c:12]([c:7]([c:4]([c:9]4[C:16]([C:17]([C:18]3([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])[H:29])[H:32])[F:25])[H:33])[H:30])[H:27]', inchi_key='VMUVYQMRBQLZMW-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438879, cmiles='[H:26][c:1]1[c:2]([c:5]([c:10]([c:6]([c:3]1[H:28])[H:31])[n:22]2[n:20][c:13]([c:14]([n:21]2)[C:19]([H:40])([H:41])[H:42])[C:15](=[O:24])[N:23]3[c:11]4[c:8]([c:12]([c:7]([c:4]([c:9]4[C:16]([C:17]([C:18]3([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])[H:29])[H:32])[F:25])[H:33])[H:30])[H:27]', inchi_key='VMUVYQMRBQLZMW-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438880, cmiles='[H:26][c:1]1[c:2]([c:5]([c:10]([c:6]([c:3]1[H:28])[H:31])[n:22]2[n:20][c:13]([c:14]([n:21]2)[C:19]([H:40])([H:41])[H:42])[C:15](=[O:24])[N:23]3[c:11]4[c:8]([c:12]([c:7]([c:4]([c:9]4[C:16]([C:17]([C:18]3([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])[H:29])[H:32])[F:25])[H:33])[H:30])[H:27]', inchi_key='VMUVYQMRBQLZMW-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438931, cmiles='[H:23][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:25])[C:13](=[N:17][S:22]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](\\\\[H:30])/[c:9]3[c:7]([c:10]([c:4]([c:5]([c:11]3[C:16]([H:34])([H:35])[H:36])[H:27])[H:26])[C:15]([H:31])([H:32])[H:33])[H:29])[H:28])[H:24]', inchi_key='YVUPMOQRWDQFBH-CDDDEJBQNA-N'), OptimizationResult(type='optimization', record_id=18438925, cmiles='[H:26][c:1]1[c:2]([c:5]([c:10]([c:6]([c:3]1[H:28])[H:31])[n:22]2[n:20][c:13]([c:14]([n:21]2)[C:19]([H:40])([H:41])[H:42])[C:15](=[O:24])[N:23]3[c:11]4[c:8]([c:12]([c:7]([c:4]([c:9]4[C:16]([C:17]([C:18]3([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])[H:29])[H:32])[F:25])[H:33])[H:30])[H:27]', inchi_key='VMUVYQMRBQLZMW-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438926, cmiles='[H:26][c:1]1[c:2]([c:5]([c:10]([c:6]([c:3]1[H:28])[H:31])[n:22]2[n:20][c:13]([c:14]([n:21]2)[C:19]([H:40])([H:41])[H:42])[C:15](=[O:24])[N:23]3[c:11]4[c:8]([c:12]([c:7]([c:4]([c:9]4[C:16]([C:17]([C:18]3([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])[H:29])[H:32])[F:25])[H:33])[H:30])[H:27]', inchi_key='VMUVYQMRBQLZMW-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438927, cmiles='[H:26][c:1]1[c:2]([c:5]([c:10]([c:6]([c:3]1[H:28])[H:31])[n:22]2[n:20][c:13]([c:14]([n:21]2)[C:19]([H:40])([H:41])[H:42])[C:15](=[O:24])[N:23]3[c:11]4[c:8]([c:12]([c:7]([c:4]([c:9]4[C:16]([C:17]([C:18]3([H:38])[H:39])([H:36])[H:37])([H:34])[H:35])[H:29])[H:32])[F:25])[H:33])[H:30])[H:27]', inchi_key='VMUVYQMRBQLZMW-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18438928, cmiles='[H:23][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:25])[C:13](=[N:17][S:22]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](\\\\[H:30])/[c:9]3[c:7]([c:10]([c:4]([c:5]([c:11]3[C:16]([H:34])([H:35])[H:36])[H:27])[H:26])[C:15]([H:31])([H:32])[H:33])[H:29])[H:28])[H:24]', inchi_key='YVUPMOQRWDQFBH-CDDDEJBQNA-N'), OptimizationResult(type='optimization', record_id=18438929, cmiles='[H:23][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:25])[C:13](=[N:17][S:22]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](\\\\[H:30])/[c:9]3[c:7]([c:10]([c:4]([c:5]([c:11]3[C:16]([H:34])([H:35])[H:36])[H:27])[H:26])[C:15]([H:31])([H:32])[H:33])[H:29])[H:28])[H:24]', inchi_key='YVUPMOQRWDQFBH-CDDDEJBQNA-N'), OptimizationResult(type='optimization', record_id=18438930, cmiles='[H:23][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:25])[C:13](=[N:17][S:22]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](\\\\[H:30])/[c:9]3[c:7]([c:10]([c:4]([c:5]([c:11]3[C:16]([H:34])([H:35])[H:36])[H:27])[H:26])[C:15]([H:31])([H:32])[H:33])[H:29])[H:28])[H:24]', inchi_key='YVUPMOQRWDQFBH-CDDDEJBQNA-N'), OptimizationResult(type='optimization', record_id=18438932, cmiles='[H:23][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:25])[C:13](=[N:17][S:22]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](\\\\[H:30])/[c:9]3[c:7]([c:10]([c:4]([c:5]([c:11]3[C:16]([H:34])([H:35])[H:36])[H:27])[H:26])[C:15]([H:31])([H:32])[H:33])[H:29])[H:28])[H:24]', inchi_key='YVUPMOQRWDQFBH-CDDDEJBQNA-N'), OptimizationResult(type='optimization', record_id=18438949, cmiles='[H:23][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:25])[C:13](=[N:17][S:22]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](\\\\[H:30])/[c:9]3[c:7]([c:10]([c:4]([c:5]([c:11]3[C:16]([H:34])([H:35])[H:36])[H:27])[H:26])[C:15]([H:31])([H:32])[H:33])[H:29])[H:28])[H:24]', inchi_key='YVUPMOQRWDQFBH-CDDDEJBQNA-N'), OptimizationResult(type='optimization', record_id=18438950, cmiles='[H:23][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:25])[C:13](=[N:17][S:22]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](\\\\[H:30])/[c:9]3[c:7]([c:10]([c:4]([c:5]([c:11]3[C:16]([H:34])([H:35])[H:36])[H:27])[H:26])[C:15]([H:31])([H:32])[H:33])[H:29])[H:28])[H:24]', inchi_key='YVUPMOQRWDQFBH-CDDDEJBQNA-N'), OptimizationResult(type='optimization', record_id=18438951, cmiles='[H:23][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:25])[C:13](=[N:17][S:22]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](\\\\[H:30])/[c:9]3[c:7]([c:10]([c:4]([c:5]([c:11]3[C:16]([H:34])([H:35])[H:36])[H:27])[H:26])[C:15]([H:31])([H:32])[H:33])[H:29])[H:28])[H:24]', inchi_key='YVUPMOQRWDQFBH-CDDDEJBQNA-N'), OptimizationResult(type='optimization', record_id=18438952, cmiles='[H:23][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:25])[C:13](=[N:17][S:22]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](\\\\[H:30])/[c:9]3[c:7]([c:10]([c:4]([c:5]([c:11]3[C:16]([H:34])([H:35])[H:36])[H:27])[H:26])[C:15]([H:31])([H:32])[H:33])[H:29])[H:28])[H:24]', inchi_key='YVUPMOQRWDQFBH-CDDDEJBQNA-N'), OptimizationResult(type='optimization', record_id=18438953, cmiles='[H:23][c:1]1[c:2]([c:6]([c:12]2[c:8]([c:3]1[H:25])[C:13](=[N:17][S:22]2(=[O:20])=[O:21])[N:19]([H:37])/[N:18]=[C:14](\\\\[H:30])/[c:9]3[c:7]([c:10]([c:4]([c:5]([c:11]3[C:16]([H:34])([H:35])[H:36])[H:27])[H:26])[C:15]([H:31])([H:32])[H:33])[H:29])[H:28])[H:24]', inchi_key='YVUPMOQRWDQFBH-CDDDEJBQNA-N'), OptimizationResult(type='optimization', record_id=18438954, cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[S:15][c:8]2[n:9][c:7]([n:10][n:11]2[H:21])[N+:12](=[O:14])[O-:13])[H:19])[H:17]', inchi_key='DXXTXUZTWRYFDW-WXRBYKJCNA-N'), OptimizationResult(type='optimization', record_id=18438955, cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[S:15][c:8]2[n:9][c:7]([n:10][n:11]2[H:21])[N+:12](=[O:14])[O-:13])[H:19])[H:17]', inchi_key='DXXTXUZTWRYFDW-WXRBYKJCNA-N'), OptimizationResult(type='optimization', record_id=18438956, cmiles='[H:16][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:18])[H:20])[S:15][c:8]2[n:9][c:7]([n:10][n:11]2[H:21])[N+:12](=[O:14])[O-:13])[H:19])[H:17]', inchi_key='DXXTXUZTWRYFDW-WXRBYKJCNA-N'), OptimizationResult(type='optimization', record_id=18438957, cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:19])[n:12][c:7]([s:16]2)[N:15]([H:28])/[N:13]=[C:10](\\\\[C:8](=[C:9](\\\\[H:22])/[C:11]([H:23])([H:24])[H:25])\\\\[H:21])/[N:14]([H:26])[H:27])[H:20])[H:18]', inchi_key='OTEXYJYNIJROST-LJOYNVJHNA-N'), OptimizationResult(type='optimization', record_id=18438958, cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:19])[n:12][c:7]([s:16]2)[N:15]([H:28])/[N:13]=[C:10](\\\\[C:8](=[C:9](\\\\[H:22])/[C:11]([H:23])([H:24])[H:25])\\\\[H:21])/[N:14]([H:26])[H:27])[H:20])[H:18]', inchi_key='OTEXYJYNIJROST-LJOYNVJHNA-N'), OptimizationResult(type='optimization', record_id=18438967, cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:19])[n:12][c:7]([s:16]2)[N:15]([H:28])/[N:13]=[C:10](\\\\[C:8](=[C:9](\\\\[H:22])/[C:11]([H:23])([H:24])[H:25])\\\\[H:21])/[N:14]([H:26])[H:27])[H:20])[H:18]', inchi_key='OTEXYJYNIJROST-LJOYNVJHNA-N'), OptimizationResult(type='optimization', record_id=18439005, cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:19])[n:12][c:7]([s:16]2)[N:15]([H:28])/[N:13]=[C:10](\\\\[C:8](=[C:9](\\\\[H:22])/[C:11]([H:23])([H:24])[H:25])\\\\[H:21])/[N:14]([H:26])[H:27])[H:20])[H:18]', inchi_key='OTEXYJYNIJROST-LJOYNVJHNA-N'), OptimizationResult(type='optimization', record_id=18439006, cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:19])[n:12][c:7]([s:16]2)[N:15]([H:28])/[N:13]=[C:10](\\\\[C:8](=[C:9](\\\\[H:22])/[C:11]([H:23])([H:24])[H:25])\\\\[H:21])/[N:14]([H:26])[H:27])[H:20])[H:18]', inchi_key='OTEXYJYNIJROST-LJOYNVJHNA-N'), OptimizationResult(type='optimization', record_id=18439007, cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]2[c:5]([c:3]1[H:19])[n:12][c:7]([s:16]2)[N:15]([H:28])/[N:13]=[C:10](\\\\[C:8](=[C:9](\\\\[H:22])/[C:11]([H:23])([H:24])[H:25])\\\\[H:21])/[N:14]([H:26])[H:27])[H:20])[H:18]', inchi_key='OTEXYJYNIJROST-LJOYNVJHNA-N'), OptimizationResult(type='optimization', record_id=18439008, cmiles='[H:22][c:1]1[c:2]([c:9]([c:10]2[c:11]([c:5]1[H:26])[s:20][c:13]([n:16]2)[N:17]([H:35])[S:21](=[O:18])(=[O:19])[c:12]3[c:6]([c:3]([c:8]([c:4]([c:7]3[H:28])[H:25])[C:14]([H:29])([H:30])[H:31])[H:24])[H:27])[C:15]([H:32])([H:33])[H:34])[H:23]', inchi_key='LEDHIHBPHFWOJH-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18439009, cmiles='[H:22][c:1]1[c:2]([c:9]([c:10]2[c:11]([c:5]1[H:26])[s:20][c:13]([n:16]2)[N:17]([H:35])[S:21](=[O:18])(=[O:19])[c:12]3[c:6]([c:3]([c:8]([c:4]([c:7]3[H:28])[H:25])[C:14]([H:29])([H:30])[H:31])[H:24])[H:27])[C:15]([H:32])([H:33])[H:34])[H:23]', inchi_key='LEDHIHBPHFWOJH-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18439010, cmiles='[H:22][c:1]1[c:2]([c:9]([c:10]2[c:11]([c:5]1[H:26])[s:20][c:13]([n:16]2)[N:17]([H:35])[S:21](=[O:18])(=[O:19])[c:12]3[c:6]([c:3]([c:8]([c:4]([c:7]3[H:28])[H:25])[C:14]([H:29])([H:30])[H:31])[H:24])[H:27])[C:15]([H:32])([H:33])[H:34])[H:23]', inchi_key='LEDHIHBPHFWOJH-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18439011, cmiles='[H:22][c:1]1[c:2]([c:9]([c:10]2[c:11]([c:5]1[H:26])[s:20][c:13]([n:16]2)[N:17]([H:35])[S:21](=[O:18])(=[O:19])[c:12]3[c:6]([c:3]([c:8]([c:4]([c:7]3[H:28])[H:25])[C:14]([H:29])([H:30])[H:31])[H:24])[H:27])[C:15]([H:32])([H:33])[H:34])[H:23]', inchi_key='LEDHIHBPHFWOJH-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18439025, cmiles='[H:14][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[O:12][C:8]([H:17])([H:18])[H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[H:16])[Br:13])[H:15]', inchi_key='MNBJKPWKKFURMB-ZWPVGSEGNA-N'), OptimizationResult(type='optimization', record_id=18439012, cmiles='[H:22][c:1]1[c:2]([c:9]([c:10]2[c:11]([c:5]1[H:26])[s:20][c:13]([n:16]2)[N:17]([H:35])[S:21](=[O:18])(=[O:19])[c:12]3[c:6]([c:3]([c:8]([c:4]([c:7]3[H:28])[H:25])[C:14]([H:29])([H:30])[H:31])[H:24])[H:27])[C:15]([H:32])([H:33])[H:34])[H:23]', inchi_key='LEDHIHBPHFWOJH-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18439013, cmiles='[H:22][c:1]1[c:2]([c:9]([c:10]2[c:11]([c:5]1[H:26])[s:20][c:13]([n:16]2)[N:17]([H:35])[S:21](=[O:18])(=[O:19])[c:12]3[c:6]([c:3]([c:8]([c:4]([c:7]3[H:28])[H:25])[C:14]([H:29])([H:30])[H:31])[H:24])[H:27])[C:15]([H:32])([H:33])[H:34])[H:23]', inchi_key='LEDHIHBPHFWOJH-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18439014, cmiles='[H:22][c:1]1[c:2]([c:9]([c:10]2[c:11]([c:5]1[H:26])[s:20][c:13]([n:16]2)[N:17]([H:35])[S:21](=[O:18])(=[O:19])[c:12]3[c:6]([c:3]([c:8]([c:4]([c:7]3[H:28])[H:25])[C:14]([H:29])([H:30])[H:31])[H:24])[H:27])[C:15]([H:32])([H:33])[H:34])[H:23]', inchi_key='LEDHIHBPHFWOJH-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18439015, cmiles='[H:22][c:1]1[c:2]([c:9]([c:10]2[c:11]([c:5]1[H:26])[s:20][c:13]([n:16]2)[N:17]([H:35])[S:21](=[O:18])(=[O:19])[c:12]3[c:6]([c:3]([c:8]([c:4]([c:7]3[H:28])[H:25])[C:14]([H:29])([H:30])[H:31])[H:24])[H:27])[C:15]([H:32])([H:33])[H:34])[H:23]', inchi_key='LEDHIHBPHFWOJH-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18439016, cmiles='[H:22][c:1]1[c:2]([c:9]([c:10]2[c:11]([c:5]1[H:26])[s:20][c:13]([n:16]2)[N:17]([H:35])[S:21](=[O:18])(=[O:19])[c:12]3[c:6]([c:3]([c:8]([c:4]([c:7]3[H:28])[H:25])[C:14]([H:29])([H:30])[H:31])[H:24])[H:27])[C:15]([H:32])([H:33])[H:34])[H:23]', inchi_key='LEDHIHBPHFWOJH-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18439017, cmiles='[H:22][c:1]1[c:2]([c:9]([c:10]2[c:11]([c:5]1[H:26])[s:20][c:13]([n:16]2)[N:17]([H:35])[S:21](=[O:18])(=[O:19])[c:12]3[c:6]([c:3]([c:8]([c:4]([c:7]3[H:28])[H:25])[C:14]([H:29])([H:30])[H:31])[H:24])[H:27])[C:15]([H:32])([H:33])[H:34])[H:23]', inchi_key='LEDHIHBPHFWOJH-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18439018, cmiles='[H:22][c:1]1[c:2]([c:9]([c:10]2[c:11]([c:5]1[H:26])[s:20][c:13]([n:16]2)[N:17]([H:35])[S:21](=[O:18])(=[O:19])[c:12]3[c:6]([c:3]([c:8]([c:4]([c:7]3[H:28])[H:25])[C:14]([H:29])([H:30])[H:31])[H:24])[H:27])[C:15]([H:32])([H:33])[H:34])[H:23]', inchi_key='LEDHIHBPHFWOJH-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18439019, cmiles='[H:22][c:1]1[c:2]([c:9]([c:10]2[c:11]([c:5]1[H:26])[s:20][c:13]([n:16]2)[N:17]([H:35])[S:21](=[O:18])(=[O:19])[c:12]3[c:6]([c:3]([c:8]([c:4]([c:7]3[H:28])[H:25])[C:14]([H:29])([H:30])[H:31])[H:24])[H:27])[C:15]([H:32])([H:33])[H:34])[H:23]', inchi_key='LEDHIHBPHFWOJH-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18439020, cmiles='[H:22][c:1]1[c:2]([c:9]([c:10]2[c:11]([c:5]1[H:26])[s:20][c:13]([n:16]2)[N:17]([H:35])[S:21](=[O:18])(=[O:19])[c:12]3[c:6]([c:3]([c:8]([c:4]([c:7]3[H:28])[H:25])[C:14]([H:29])([H:30])[H:31])[H:24])[H:27])[C:15]([H:32])([H:33])[H:34])[H:23]', inchi_key='LEDHIHBPHFWOJH-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18439021, cmiles='[H:15][c:1]1[c:2]([c:8]([c:3]([c:5]2[c:7]1[n:11]([c:4]([c:6]2/[C:9](=[N:10]\\\\[O:13][H:22])/[N:12]([H:20])[H:21])[H:18])[H:19])[H:17])[F:14])[H:16]', inchi_key='DLUQBLWEEIYFIC-WOESNOLKNA-N'), OptimizationResult(type='optimization', record_id=18439022, cmiles='[H:15][c:1]1[c:2]([c:8]([c:3]([c:5]2[c:7]1[n:11]([c:4]([c:6]2/[C:9](=[N:10]\\\\[O:13][H:22])/[N:12]([H:20])[H:21])[H:18])[H:19])[H:17])[F:14])[H:16]', inchi_key='DLUQBLWEEIYFIC-WOESNOLKNA-N'), OptimizationResult(type='optimization', record_id=18439023, cmiles='[H:14][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[O:12][C:8]([H:17])([H:18])[H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[H:16])[Br:13])[H:15]', inchi_key='MNBJKPWKKFURMB-ZWPVGSEGNA-N'), OptimizationResult(type='optimization', record_id=18439024, cmiles='[H:14][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[O:12][C:8]([H:17])([H:18])[H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[H:16])[Br:13])[H:15]', inchi_key='MNBJKPWKKFURMB-ZWPVGSEGNA-N'), OptimizationResult(type='optimization', record_id=18439026, cmiles='[H:14][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[O:12][C:8]([H:17])([H:18])[H:19])/[C:7](=[N:9]/[O:11][H:22])/[N:10]([H:20])[H:21])[H:16])[Br:13])[H:15]', inchi_key='MNBJKPWKKFURMB-ZWPVGSEGNA-N'), OptimizationResult(type='optimization', record_id=18439027, cmiles='[H:12][c:1]1[c:2]([c:4]([n:7]([c:3]1[H:14])[H:16])[C@:5]([H:15])([C:6]([F:9])([F:10])[F:11])[N:8]([H:17])[H:18])[H:13]', inchi_key='CKAFTWICCFIDKC-RXMQYKEDNA-N'), OptimizationResult(type='optimization', record_id=18439028, cmiles='[H:12][c:1]1[c:2]([c:4]([n:7]([c:3]1[H:14])[H:16])[C@:5]([H:15])([C:6]([F:9])([F:10])[F:11])[N:8]([H:17])[H:18])[H:13]', inchi_key='CKAFTWICCFIDKC-RXMQYKEDNA-N'), OptimizationResult(type='optimization', record_id=18439029, cmiles='[H:22][c:2]1[c:5]([c:9]([c:13]([c:10]([c:6]1[H:26])[C:1]#[N:17])[S:21](=[O:19])(=[O:20])[N@@:18]2[c:12]3[c:8]([c:4]([c:3]([c:7]([c:11]3[C:14]([C:15]([C:16]2([H:34])[H:35])([H:32])[H:33])([H:30])[H:31])[H:27])[H:23])[H:24])[H:28])[H:29])[H:25]', inchi_key='QXTNGWCWXZIGLK-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439030, cmiles='[H:22][c:2]1[c:5]([c:9]([c:13]([c:10]([c:6]1[H:26])[C:1]#[N:17])[S:21](=[O:19])(=[O:20])[N@@:18]2[c:12]3[c:8]([c:4]([c:3]([c:7]([c:11]3[C:14]([C:15]([C:16]2([H:34])[H:35])([H:32])[H:33])([H:30])[H:31])[H:27])[H:23])[H:24])[H:28])[H:29])[H:25]', inchi_key='QXTNGWCWXZIGLK-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439031, cmiles='[H:22][c:2]1[c:5]([c:9]([c:13]([c:10]([c:6]1[H:26])[C:1]#[N:17])[S:21](=[O:19])(=[O:20])[N@@:18]2[c:12]3[c:8]([c:4]([c:3]([c:7]([c:11]3[C:14]([C:15]([C:16]2([H:34])[H:35])([H:32])[H:33])([H:30])[H:31])[H:27])[H:23])[H:24])[H:28])[H:29])[H:25]', inchi_key='QXTNGWCWXZIGLK-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439032, cmiles='[H:22][c:2]1[c:5]([c:9]([c:13]([c:10]([c:6]1[H:26])[C:1]#[N:17])[S:21](=[O:19])(=[O:20])[N@@:18]2[c:12]3[c:8]([c:4]([c:3]([c:7]([c:11]3[C:14]([C:15]([C:16]2([H:34])[H:35])([H:32])[H:33])([H:30])[H:31])[H:27])[H:23])[H:24])[H:28])[H:29])[H:25]', inchi_key='QXTNGWCWXZIGLK-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439033, cmiles='[H:26][C:6]1([C@:10]2([C:5]([C:3]([C:7]([N:14]([C:9]2([H:32])[H:33])[C:2](=[O:16])[C:12]([H:37])([H:38])[C:1]#[N:13])([H:28])[H:29])([H:20])[H:21])([H:24])[H:25])[N@:15]([C:8]([C:4]1([H:22])[H:23])([H:30])[H:31])[S:19](=[O:17])(=[O:18])[C:11]([H:34])([H:35])[H:36])[H:27]', inchi_key='SUTCJYRIIKEOOZ-LBPRGKRZNA-N'), OptimizationResult(type='optimization', record_id=18439034, cmiles='[H:26][C:6]1([C@:10]2([C:5]([C:3]([C:7]([N:14]([C:9]2([H:32])[H:33])[C:2](=[O:16])[C:12]([H:37])([H:38])[C:1]#[N:13])([H:28])[H:29])([H:20])[H:21])([H:24])[H:25])[N@:15]([C:8]([C:4]1([H:22])[H:23])([H:30])[H:31])[S:19](=[O:17])(=[O:18])[C:11]([H:34])([H:35])[H:36])[H:27]', inchi_key='SUTCJYRIIKEOOZ-LBPRGKRZNA-N'), OptimizationResult(type='optimization', record_id=18439035, cmiles='[H:26][C:6]1([C@:10]2([C:5]([C:3]([C:7]([N:14]([C:9]2([H:32])[H:33])[C:2](=[O:16])[C:12]([H:37])([H:38])[C:1]#[N:13])([H:28])[H:29])([H:20])[H:21])([H:24])[H:25])[N@:15]([C:8]([C:4]1([H:22])[H:23])([H:30])[H:31])[S:19](=[O:17])(=[O:18])[C:11]([H:34])([H:35])[H:36])[H:27]', inchi_key='SUTCJYRIIKEOOZ-LBPRGKRZNA-N'), OptimizationResult(type='optimization', record_id=18439036, cmiles='[H:26][C:6]1([C@:10]2([C:5]([C:3]([C:7]([N:14]([C:9]2([H:32])[H:33])[C:2](=[O:16])[C:12]([H:37])([H:38])[C:1]#[N:13])([H:28])[H:29])([H:20])[H:21])([H:24])[H:25])[N@:15]([C:8]([C:4]1([H:22])[H:23])([H:30])[H:31])[S:19](=[O:17])(=[O:18])[C:11]([H:34])([H:35])[H:36])[H:27]', inchi_key='SUTCJYRIIKEOOZ-LBPRGKRZNA-N'), OptimizationResult(type='optimization', record_id=18439037, cmiles='[H:26][C:6]1([C@:10]2([C:5]([C:3]([C:7]([N:14]([C:9]2([H:32])[H:33])[C:2](=[O:16])[C:12]([H:37])([H:38])[C:1]#[N:13])([H:28])[H:29])([H:20])[H:21])([H:24])[H:25])[N@:15]([C:8]([C:4]1([H:22])[H:23])([H:30])[H:31])[S:19](=[O:17])(=[O:18])[C:11]([H:34])([H:35])[H:36])[H:27]', inchi_key='SUTCJYRIIKEOOZ-LBPRGKRZNA-N'), OptimizationResult(type='optimization', record_id=18439038, cmiles='[H:26][C:6]1([C@:10]2([C:5]([C:3]([C:7]([N:14]([C:9]2([H:32])[H:33])[C:2](=[O:16])[C:12]([H:37])([H:38])[C:1]#[N:13])([H:28])[H:29])([H:20])[H:21])([H:24])[H:25])[N@:15]([C:8]([C:4]1([H:22])[H:23])([H:30])[H:31])[S:19](=[O:17])(=[O:18])[C:11]([H:34])([H:35])[H:36])[H:27]', inchi_key='SUTCJYRIIKEOOZ-LBPRGKRZNA-N'), OptimizationResult(type='optimization', record_id=18439039, cmiles='[H:26][C:6]1([C@:10]2([C:5]([C:3]([C:7]([N:14]([C:9]2([H:32])[H:33])[C:2](=[O:16])[C:12]([H:37])([H:38])[C:1]#[N:13])([H:28])[H:29])([H:20])[H:21])([H:24])[H:25])[N@:15]([C:8]([C:4]1([H:22])[H:23])([H:30])[H:31])[S:19](=[O:17])(=[O:18])[C:11]([H:34])([H:35])[H:36])[H:27]', inchi_key='SUTCJYRIIKEOOZ-LBPRGKRZNA-N'), OptimizationResult(type='optimization', record_id=18439040, cmiles='[H:26][C:6]1([C@:10]2([C:5]([C:3]([C:7]([N:14]([C:9]2([H:32])[H:33])[C:2](=[O:16])[C:12]([H:37])([H:38])[C:1]#[N:13])([H:28])[H:29])([H:20])[H:21])([H:24])[H:25])[N@:15]([C:8]([C:4]1([H:22])[H:23])([H:30])[H:31])[S:19](=[O:17])(=[O:18])[C:11]([H:34])([H:35])[H:36])[H:27]', inchi_key='SUTCJYRIIKEOOZ-LBPRGKRZNA-N'), OptimizationResult(type='optimization', record_id=18439041, cmiles='[H:26][C:6]1([C@:10]2([C:5]([C:3]([C:7]([N:14]([C:9]2([H:32])[H:33])[C:2](=[O:16])[C:12]([H:37])([H:38])[C:1]#[N:13])([H:28])[H:29])([H:20])[H:21])([H:24])[H:25])[N@:15]([C:8]([C:4]1([H:22])[H:23])([H:30])[H:31])[S:19](=[O:17])(=[O:18])[C:11]([H:34])([H:35])[H:36])[H:27]', inchi_key='SUTCJYRIIKEOOZ-LBPRGKRZNA-N'), OptimizationResult(type='optimization', record_id=18439042, cmiles='[H:26][C:6]1([C@:10]2([C:5]([C:3]([C:7]([N:14]([C:9]2([H:32])[H:33])[C:2](=[O:16])[C:12]([H:37])([H:38])[C:1]#[N:13])([H:28])[H:29])([H:20])[H:21])([H:24])[H:25])[N@:15]([C:8]([C:4]1([H:22])[H:23])([H:30])[H:31])[S:19](=[O:17])(=[O:18])[C:11]([H:34])([H:35])[H:36])[H:27]', inchi_key='SUTCJYRIIKEOOZ-LBPRGKRZNA-N'), OptimizationResult(type='optimization', record_id=18439055, cmiles='[H:26][C:6]1([C@:10]2([C:5]([C:3]([C:7]([N:14]([C:9]2([H:32])[H:33])[C:2](=[O:16])[C:12]([H:37])([H:38])[C:1]#[N:13])([H:28])[H:29])([H:20])[H:21])([H:24])[H:25])[N@:15]([C:8]([C:4]1([H:22])[H:23])([H:30])[H:31])[S:19](=[O:17])(=[O:18])[C:11]([H:34])([H:35])[H:36])[H:27]', inchi_key='SUTCJYRIIKEOOZ-LBPRGKRZNA-N'), OptimizationResult(type='optimization', record_id=18439056, cmiles='[H:19][c:1]1[c:2]([c:4]([c:10]([c:5]([c:3]1[H:21])[H:23])/[C:13](=[C:14](\\\\[H:29])/[S:17](=[O:15])(=[O:16])[c:11]2[c:6]([c:8]([c:12]([c:9]([c:7]2[H:25])[H:27])[Cl:18])[H:26])[H:24])/[H:28])[H:22])[H:20]', inchi_key='XFKKDQDMHNCJRT-ZHACJKMWNA-N'), OptimizationResult(type='optimization', record_id=18439057, cmiles='[H:19][c:1]1[c:2]([c:4]([c:10]([c:5]([c:3]1[H:21])[H:23])/[C:13](=[C:14](\\\\[H:29])/[S:17](=[O:15])(=[O:16])[c:11]2[c:6]([c:8]([c:12]([c:9]([c:7]2[H:25])[H:27])[Cl:18])[H:26])[H:24])/[H:28])[H:22])[H:20]', inchi_key='XFKKDQDMHNCJRT-ZHACJKMWNA-N'), OptimizationResult(type='optimization', record_id=18439058, cmiles='[H:18][c:1]1[c:3]([c:6]([c:4]([c:2]([c:5]1[C:10]([H:24])([H:25])[H:26])[H:19])[H:21])[S:17](=[O:14])(=[O:15])/[N:11]=[C:8]\\\\2/[N:12]([C:7](=[O:13])[C:9]([S:16]2)([H:22])[H:23])[H:27])[H:20]', inchi_key='XFYKTBKTAXHSAH-SCWFOTMGNA-N'), OptimizationResult(type='optimization', record_id=18439059, cmiles='[H:18][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:16])[Cl:17])[S:15](=[O:11])(=[O:12])[N:10]([H:22])[c:6]2[n:9][n:8][c:5]([s:14]2)[C:7]([H:19])([H:20])[H:21]', inchi_key='LPJBQPVOLOQSMC-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18439060, cmiles='[H:18][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:16])[Cl:17])[S:15](=[O:11])(=[O:12])[N:10]([H:22])[c:6]2[n:9][n:8][c:5]([s:14]2)[C:7]([H:19])([H:20])[H:21]', inchi_key='LPJBQPVOLOQSMC-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18439061, cmiles='[H:18][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:16])[Cl:17])[S:15](=[O:11])(=[O:12])[N:10]([H:22])[c:6]2[n:9][n:8][c:5]([s:14]2)[C:7]([H:19])([H:20])[H:21]', inchi_key='LPJBQPVOLOQSMC-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18439062, cmiles='[H:18][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:16])[Cl:17])[S:15](=[O:11])(=[O:12])[N:10]([H:22])[c:6]2[n:9][n:8][c:5]([s:14]2)[C:7]([H:19])([H:20])[H:21]', inchi_key='LPJBQPVOLOQSMC-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18439110, cmiles='[H:18][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:16])[Cl:17])[S:15](=[O:11])(=[O:12])[N:10]([H:22])[c:6]2[n:9][n:8][c:5]([s:14]2)[C:7]([H:19])([H:20])[H:21]', inchi_key='LPJBQPVOLOQSMC-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18439111, cmiles='[H:18][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:16])[Cl:17])[S:15](=[O:11])(=[O:12])[N:10]([H:22])[c:6]2[n:9][n:8][c:5]([s:14]2)[C:7]([H:19])([H:20])[H:21]', inchi_key='LPJBQPVOLOQSMC-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18439112, cmiles='[H:18][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:16])[Cl:17])[S:15](=[O:11])(=[O:12])[N:10]([H:22])[c:6]2[n:9][n:8][c:5]([s:14]2)[C:7]([H:19])([H:20])[H:21]', inchi_key='LPJBQPVOLOQSMC-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18439113, cmiles='[H:18][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:16])[Cl:17])[S:15](=[O:11])(=[O:12])[N:10]([H:22])[c:6]2[n:9][n:8][c:5]([s:14]2)[C:7]([H:19])([H:20])[H:21]', inchi_key='LPJBQPVOLOQSMC-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18439114, cmiles='[H:18][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:16])[Cl:17])[S:15](=[O:11])(=[O:12])[N:10]([H:22])[c:6]2[n:9][n:8][c:5]([s:14]2)[C:7]([H:19])([H:20])[H:21]', inchi_key='LPJBQPVOLOQSMC-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18439115, cmiles='[H:18][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:16])[Cl:17])[S:15](=[O:11])(=[O:12])[N:10]([H:22])[c:6]2[n:9][n:8][c:5]([s:14]2)[C:7]([H:19])([H:20])[H:21]', inchi_key='LPJBQPVOLOQSMC-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18439116, cmiles='[H:18][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:16])[Cl:17])[S:15](=[O:11])(=[O:12])[N:10]([H:22])[c:6]2[n:9][n:8][c:5]([s:14]2)[C:7]([H:19])([H:20])[H:21]', inchi_key='LPJBQPVOLOQSMC-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18439117, cmiles='[H:18][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:16])[Cl:17])[S:15](=[O:11])(=[O:12])[N:10]([H:22])[c:6]2[n:9][n:8][c:5]([s:14]2)[C:7]([H:19])([H:20])[H:21]', inchi_key='LPJBQPVOLOQSMC-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18439118, cmiles='[H:18][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:16])[Cl:17])[S:15](=[O:11])(=[O:12])[N:10]([H:22])[c:6]2[n:9][n:8][c:5]([s:14]2)[C:7]([H:19])([H:20])[H:21]', inchi_key='LPJBQPVOLOQSMC-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18439119, cmiles='[H:18][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:16])[Cl:17])[S:15](=[O:11])(=[O:12])[N:10]([H:22])[c:6]2[n:9][n:8][c:5]([s:14]2)[C:7]([H:19])([H:20])[H:21]', inchi_key='LPJBQPVOLOQSMC-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18439120, cmiles='[H:18][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:16])[Cl:17])[S:15](=[O:11])(=[O:12])[N:10]([H:22])[c:6]2[n:9][n:8][c:5]([s:14]2)[C:7]([H:19])([H:20])[H:21]', inchi_key='LPJBQPVOLOQSMC-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18439121, cmiles='[H:18][c:1]1[c:2]([c:4]([s:13][c:3]1[Cl:16])[Cl:17])[S:15](=[O:11])(=[O:12])[N:10]([H:22])[c:6]2[n:9][n:8][c:5]([s:14]2)[C:7]([H:19])([H:20])[H:21]', inchi_key='LPJBQPVOLOQSMC-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18439122, cmiles='[H:21][c:1]1[c:3]([c:9]([c:4]([c:2]([c:8]1[C:14]([H:31])([H:32])[H:33])[H:22])[H:24])[N:16]([H:34])/[N:15]=[C:11]\\\\2/[c:7]3[c:5]([c:6]([s:19][c:10]3[S:20](=[O:17])(=[O:18])[C:13]([C:12]2([H:27])[H:28])([H:29])[H:30])[H:26])[H:25])[H:23]', inchi_key='CLMKLMVYNIEQEY-DTQAZKPQNA-N'), OptimizationResult(type='optimization', record_id=18439123, cmiles='[H:21][c:1]1[c:3]([c:9]([c:4]([c:2]([c:8]1[C:14]([H:31])([H:32])[H:33])[H:22])[H:24])[N:16]([H:34])/[N:15]=[C:11]\\\\2/[c:7]3[c:5]([c:6]([s:19][c:10]3[S:20](=[O:17])(=[O:18])[C:13]([C:12]2([H:27])[H:28])([H:29])[H:30])[H:26])[H:25])[H:23]', inchi_key='CLMKLMVYNIEQEY-DTQAZKPQNA-N'), OptimizationResult(type='optimization', record_id=18439124, cmiles='[H:26][c:1]1[c:2]([c:6]([c:12]2[c:11]([c:5]1[H:30])[c:7]([c:9]([c:15]([c:13]2/[C:18](=[N:22]/[N:21]=[c:17]\\\\3/[n:23]([c:14]4[c:8]([c:3]([c:4]([c:10]([c:16]4[s:25]3)[H:35])[H:29])[H:28])[H:33])[C:19]([H:37])([H:38])[H:39])/[H:36])[O:24][C:20]([H:40])([H:41])[H:42])[H:34])[H:32])[H:31])[H:27]', inchi_key='UWRVOMQCJOLVES-JFNKQFOPNA-N'), OptimizationResult(type='optimization', record_id=18439131, cmiles='[H:20][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:22])[F:19])/[C:10](=[N:14]\\\\[N:16]([H:28])[c:9]2[n:13][n:12][c:7]([c:8](=[O:17])[n:15]2[H:27])[C:11]([H:24])([H:25])[H:26])/[H:23])[F:18])[H:21]', inchi_key='PSWZOFDDOGVWLR-LCHPOZBZNA-N'), OptimizationResult(type='optimization', record_id=18439125, cmiles='[H:26][c:1]1[c:2]([c:6]([c:12]2[c:11]([c:5]1[H:30])[c:7]([c:9]([c:15]([c:13]2/[C:18](=[N:22]/[N:21]=[c:17]\\\\3/[n:23]([c:14]4[c:8]([c:3]([c:4]([c:10]([c:16]4[s:25]3)[H:35])[H:29])[H:28])[H:33])[C:19]([H:37])([H:38])[H:39])/[H:36])[O:24][C:20]([H:40])([H:41])[H:42])[H:34])[H:32])[H:31])[H:27]', inchi_key='UWRVOMQCJOLVES-JFNKQFOPNA-N'), OptimizationResult(type='optimization', record_id=18439126, cmiles='[H:26][c:1]1[c:2]([c:6]([c:12]2[c:11]([c:5]1[H:30])[c:7]([c:9]([c:15]([c:13]2/[C:18](=[N:22]/[N:21]=[c:17]\\\\3/[n:23]([c:14]4[c:8]([c:3]([c:4]([c:10]([c:16]4[s:25]3)[H:35])[H:29])[H:28])[H:33])[C:19]([H:37])([H:38])[H:39])/[H:36])[O:24][C:20]([H:40])([H:41])[H:42])[H:34])[H:32])[H:31])[H:27]', inchi_key='UWRVOMQCJOLVES-JFNKQFOPNA-N'), OptimizationResult(type='optimization', record_id=18439127, cmiles='[H:26][c:1]1[c:2]([c:6]([c:12]2[c:11]([c:5]1[H:30])[c:7]([c:9]([c:15]([c:13]2/[C:18](=[N:22]/[N:21]=[c:17]\\\\3/[n:23]([c:14]4[c:8]([c:3]([c:4]([c:10]([c:16]4[s:25]3)[H:35])[H:29])[H:28])[H:33])[C:19]([H:37])([H:38])[H:39])/[H:36])[O:24][C:20]([H:40])([H:41])[H:42])[H:34])[H:32])[H:31])[H:27]', inchi_key='UWRVOMQCJOLVES-JFNKQFOPNA-N'), OptimizationResult(type='optimization', record_id=18439128, cmiles='[H:26][c:1]1[c:2]([c:6]([c:12]2[c:11]([c:5]1[H:30])[c:7]([c:9]([c:15]([c:13]2/[C:18](=[N:22]/[N:21]=[c:17]\\\\3/[n:23]([c:14]4[c:8]([c:3]([c:4]([c:10]([c:16]4[s:25]3)[H:35])[H:29])[H:28])[H:33])[C:19]([H:37])([H:38])[H:39])/[H:36])[O:24][C:20]([H:40])([H:41])[H:42])[H:34])[H:32])[H:31])[H:27]', inchi_key='UWRVOMQCJOLVES-JFNKQFOPNA-N'), OptimizationResult(type='optimization', record_id=18439129, cmiles='[H:26][c:1]1[c:2]([c:6]([c:12]2[c:11]([c:5]1[H:30])[c:7]([c:9]([c:15]([c:13]2/[C:18](=[N:22]/[N:21]=[c:17]\\\\3/[n:23]([c:14]4[c:8]([c:3]([c:4]([c:10]([c:16]4[s:25]3)[H:35])[H:29])[H:28])[H:33])[C:19]([H:37])([H:38])[H:39])/[H:36])[O:24][C:20]([H:40])([H:41])[H:42])[H:34])[H:32])[H:31])[H:27]', inchi_key='UWRVOMQCJOLVES-JFNKQFOPNA-N'), OptimizationResult(type='optimization', record_id=18439130, cmiles='[H:20][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:22])[F:19])/[C:10](=[N:14]\\\\[N:16]([H:28])[c:9]2[n:13][n:12][c:7]([c:8](=[O:17])[n:15]2[H:27])[C:11]([H:24])([H:25])[H:26])/[H:23])[F:18])[H:21]', inchi_key='PSWZOFDDOGVWLR-LCHPOZBZNA-N'), OptimizationResult(type='optimization', record_id=18439132, cmiles='[H:20][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:22])[F:19])/[C:10](=[N:14]\\\\[N:16]([H:28])[c:9]2[n:13][n:12][c:7]([c:8](=[O:17])[n:15]2[H:27])[C:11]([H:24])([H:25])[H:26])/[H:23])[F:18])[H:21]', inchi_key='PSWZOFDDOGVWLR-LCHPOZBZNA-N'), OptimizationResult(type='optimization', record_id=18439133, cmiles='[H:20][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:22])[F:19])/[C:10](=[N:14]\\\\[N:16]([H:28])[c:9]2[n:13][n:12][c:7]([c:8](=[O:17])[n:15]2[H:27])[C:11]([H:24])([H:25])[H:26])/[H:23])[F:18])[H:21]', inchi_key='PSWZOFDDOGVWLR-LCHPOZBZNA-N'), OptimizationResult(type='optimization', record_id=18439134, cmiles='[H:20][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:22])[F:19])/[C:10](=[N:14]\\\\[N:16]([H:28])[c:9]2[n:13][n:12][c:7]([c:8](=[O:17])[n:15]2[H:27])[C:11]([H:24])([H:25])[H:26])/[H:23])[F:18])[H:21]', inchi_key='PSWZOFDDOGVWLR-LCHPOZBZNA-N'), OptimizationResult(type='optimization', record_id=18439135, cmiles='[H:20][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:22])[F:19])/[C:10](=[N:14]\\\\[N:16]([H:28])[c:9]2[n:13][n:12][c:7]([c:8](=[O:17])[n:15]2[H:27])[C:11]([H:24])([H:25])[H:26])/[H:23])[F:18])[H:21]', inchi_key='PSWZOFDDOGVWLR-LCHPOZBZNA-N'), OptimizationResult(type='optimization', record_id=18439136, cmiles='[H:20][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:22])[F:19])/[C:10](=[N:14]\\\\[N:16]([H:28])[c:9]2[n:13][n:12][c:7]([c:8](=[O:17])[n:15]2[H:27])[C:11]([H:24])([H:25])[H:26])/[H:23])[F:18])[H:21]', inchi_key='PSWZOFDDOGVWLR-LCHPOZBZNA-N'), OptimizationResult(type='optimization', record_id=18439137, cmiles='[H:20][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:22])[F:19])/[C:10](=[N:14]\\\\[N:16]([H:28])[c:9]2[n:13][n:12][c:7]([c:8](=[O:17])[n:15]2[H:27])[C:11]([H:24])([H:25])[H:26])/[H:23])[F:18])[H:21]', inchi_key='PSWZOFDDOGVWLR-LCHPOZBZNA-N'), OptimizationResult(type='optimization', record_id=18439321, cmiles='[H:23][c:1]1[c:3]([c:7]2[c:4]([c:2]([c:6]([c:10]3[c:8]2[c:9]([c:5]1[H:27])[C:13](=[O:21])[N:20]3[C:16]([H:35])([H:36])[c:11]4[n:18][n:19][c:12]([o:22]4)[C:17]([H:37])([C:14]([H:29])([H:30])[H:31])[C:15]([H:32])([H:33])[H:34])[H:28])[H:24])[H:26])[H:25]', inchi_key='VUBVGNILSVOMDP-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439138, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439139, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439140, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439203, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439204, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439205, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439206, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439207, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439233, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439234, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439235, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439236, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439237, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439238, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439239, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439240, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439241, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439242, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439243, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439244, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439245, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439246, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439247, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439248, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439249, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439250, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439251, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439252, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439253, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439254, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439255, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439256, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439257, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439258, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439259, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439277, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439317, cmiles='[H:41][C@@:12]1([C:5]([C@@:13]2([C@:14]([O:23]1)([C:11]([N@@:19]([C:6]([C:4]2([H:25])[H:26])([H:29])[H:30])[c:2]3[n:18][n:17][c:1]([s:24]3)[C:15]([H:44])([H:45])[H:46])([H:39])[H:40])[H:43])[H:42])([H:27])[H:28])[C:3](=[O:22])[N:20]4[C:7]([C:9]([N:21]([C:10]([C:8]4([H:33])[H:34])([H:37])[H:38])[C:16]([H:47])([H:48])[H:49])([H:35])[H:36])([H:31])[H:32]', inchi_key='YPAVJYOFAXWFTD-MGPQQGTHNA-N'), OptimizationResult(type='optimization', record_id=18439318, cmiles='[H:23][c:1]1[c:3]([c:7]2[c:4]([c:2]([c:6]([c:10]3[c:8]2[c:9]([c:5]1[H:27])[C:13](=[O:21])[N:20]3[C:16]([H:35])([H:36])[c:11]4[n:18][n:19][c:12]([o:22]4)[C:17]([H:37])([C:14]([H:29])([H:30])[H:31])[C:15]([H:32])([H:33])[H:34])[H:28])[H:24])[H:26])[H:25]', inchi_key='VUBVGNILSVOMDP-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439319, cmiles='[H:23][c:1]1[c:3]([c:7]2[c:4]([c:2]([c:6]([c:10]3[c:8]2[c:9]([c:5]1[H:27])[C:13](=[O:21])[N:20]3[C:16]([H:35])([H:36])[c:11]4[n:18][n:19][c:12]([o:22]4)[C:17]([H:37])([C:14]([H:29])([H:30])[H:31])[C:15]([H:32])([H:33])[H:34])[H:28])[H:24])[H:26])[H:25]', inchi_key='VUBVGNILSVOMDP-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439320, cmiles='[H:23][c:1]1[c:3]([c:7]2[c:4]([c:2]([c:6]([c:10]3[c:8]2[c:9]([c:5]1[H:27])[C:13](=[O:21])[N:20]3[C:16]([H:35])([H:36])[c:11]4[n:18][n:19][c:12]([o:22]4)[C:17]([H:37])([C:14]([H:29])([H:30])[H:31])[C:15]([H:32])([H:33])[H:34])[H:28])[H:24])[H:26])[H:25]', inchi_key='VUBVGNILSVOMDP-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439383, cmiles='[H:19][c:1]1[c:2]([c:6]([c:12]([c:10]([c:3]1[H:21])/[N:16]=[N:15]\\\\[c:9]2[c:4]([c:5]([c:11]([c:8]([c:7]2[H:25])[C:13]([H:26])([H:27])[H:28])[N:17]([H:32])[H:33])[H:23])[H:22])[O:18][C:14]([H:29])([H:30])[H:31])[H:24])[H:20]', inchi_key='PAUQPPXARMMVRP-MSUUIHNZNA-N'), OptimizationResult(type='optimization', record_id=18439322, cmiles='[H:23][c:1]1[c:3]([c:7]2[c:4]([c:2]([c:6]([c:10]3[c:8]2[c:9]([c:5]1[H:27])[C:13](=[O:21])[N:20]3[C:16]([H:35])([H:36])[c:11]4[n:18][n:19][c:12]([o:22]4)[C:17]([H:37])([C:14]([H:29])([H:30])[H:31])[C:15]([H:32])([H:33])[H:34])[H:28])[H:24])[H:26])[H:25]', inchi_key='VUBVGNILSVOMDP-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439323, cmiles='[H:23][c:1]1[c:3]([c:7]2[c:4]([c:2]([c:6]([c:10]3[c:8]2[c:9]([c:5]1[H:27])[C:13](=[O:21])[N:20]3[C:16]([H:35])([H:36])[c:11]4[n:18][n:19][c:12]([o:22]4)[C:17]([H:37])([C:14]([H:29])([H:30])[H:31])[C:15]([H:32])([H:33])[H:34])[H:28])[H:24])[H:26])[H:25]', inchi_key='VUBVGNILSVOMDP-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439324, cmiles='[H:23][c:1]1[c:3]([c:7]2[c:4]([c:2]([c:6]([c:10]3[c:8]2[c:9]([c:5]1[H:27])[C:13](=[O:21])[N:20]3[C:16]([H:35])([H:36])[c:11]4[n:18][n:19][c:12]([o:22]4)[C:17]([H:37])([C:14]([H:29])([H:30])[H:31])[C:15]([H:32])([H:33])[H:34])[H:28])[H:24])[H:26])[H:25]', inchi_key='VUBVGNILSVOMDP-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439353, cmiles='[H:23][c:1]1[c:3]([c:7]2[c:4]([c:2]([c:6]([c:10]3[c:8]2[c:9]([c:5]1[H:27])[C:13](=[O:21])[N:20]3[C:16]([H:35])([H:36])[c:11]4[n:18][n:19][c:12]([o:22]4)[C:17]([H:37])([C:14]([H:29])([H:30])[H:31])[C:15]([H:32])([H:33])[H:34])[H:28])[H:24])[H:26])[H:25]', inchi_key='VUBVGNILSVOMDP-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439375, cmiles='[H:23][c:1]1[c:3]([c:7]2[c:4]([c:2]([c:6]([c:10]3[c:8]2[c:9]([c:5]1[H:27])[C:13](=[O:21])[N:20]3[C:16]([H:35])([H:36])[c:11]4[n:18][n:19][c:12]([o:22]4)[C:17]([H:37])([C:14]([H:29])([H:30])[H:31])[C:15]([H:32])([H:33])[H:34])[H:28])[H:24])[H:26])[H:25]', inchi_key='VUBVGNILSVOMDP-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439376, cmiles='[H:23][c:1]1[c:3]([c:7]2[c:4]([c:2]([c:6]([c:10]3[c:8]2[c:9]([c:5]1[H:27])[C:13](=[O:21])[N:20]3[C:16]([H:35])([H:36])[c:11]4[n:18][n:19][c:12]([o:22]4)[C:17]([H:37])([C:14]([H:29])([H:30])[H:31])[C:15]([H:32])([H:33])[H:34])[H:28])[H:24])[H:26])[H:25]', inchi_key='VUBVGNILSVOMDP-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439377, cmiles='[H:23][c:1]1[c:3]([c:7]2[c:4]([c:2]([c:6]([c:10]3[c:8]2[c:9]([c:5]1[H:27])[C:13](=[O:21])[N:20]3[C:16]([H:35])([H:36])[c:11]4[n:18][n:19][c:12]([o:22]4)[C:17]([H:37])([C:14]([H:29])([H:30])[H:31])[C:15]([H:32])([H:33])[H:34])[H:28])[H:24])[H:26])[H:25]', inchi_key='VUBVGNILSVOMDP-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439378, cmiles='[H:23][c:1]1[c:3]([c:7]2[c:4]([c:2]([c:6]([c:10]3[c:8]2[c:9]([c:5]1[H:27])[C:13](=[O:21])[N:20]3[C:16]([H:35])([H:36])[c:11]4[n:18][n:19][c:12]([o:22]4)[C:17]([H:37])([C:14]([H:29])([H:30])[H:31])[C:15]([H:32])([H:33])[H:34])[H:28])[H:24])[H:26])[H:25]', inchi_key='VUBVGNILSVOMDP-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439379, cmiles='[H:23][c:1]1[c:3]([c:7]2[c:4]([c:2]([c:6]([c:10]3[c:8]2[c:9]([c:5]1[H:27])[C:13](=[O:21])[N:20]3[C:16]([H:35])([H:36])[c:11]4[n:18][n:19][c:12]([o:22]4)[C:17]([H:37])([C:14]([H:29])([H:30])[H:31])[C:15]([H:32])([H:33])[H:34])[H:28])[H:24])[H:26])[H:25]', inchi_key='VUBVGNILSVOMDP-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439380, cmiles='[H:23][c:1]1[c:3]([c:7]2[c:4]([c:2]([c:6]([c:10]3[c:8]2[c:9]([c:5]1[H:27])[C:13](=[O:21])[N:20]3[C:16]([H:35])([H:36])[c:11]4[n:18][n:19][c:12]([o:22]4)[C:17]([H:37])([C:14]([H:29])([H:30])[H:31])[C:15]([H:32])([H:33])[H:34])[H:28])[H:24])[H:26])[H:25]', inchi_key='VUBVGNILSVOMDP-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439381, cmiles='[H:19][c:1]1[c:2]([c:6]([c:12]([c:10]([c:3]1[H:21])/[N:16]=[N:15]\\\\[c:9]2[c:4]([c:5]([c:11]([c:8]([c:7]2[H:25])[C:13]([H:26])([H:27])[H:28])[N:17]([H:32])[H:33])[H:23])[H:22])[O:18][C:14]([H:29])([H:30])[H:31])[H:24])[H:20]', inchi_key='PAUQPPXARMMVRP-MSUUIHNZNA-N'), OptimizationResult(type='optimization', record_id=18439382, cmiles='[H:19][c:1]1[c:2]([c:6]([c:12]([c:10]([c:3]1[H:21])/[N:16]=[N:15]\\\\[c:9]2[c:4]([c:5]([c:11]([c:8]([c:7]2[H:25])[C:13]([H:26])([H:27])[H:28])[N:17]([H:32])[H:33])[H:23])[H:22])[O:18][C:14]([H:29])([H:30])[H:31])[H:24])[H:20]', inchi_key='PAUQPPXARMMVRP-MSUUIHNZNA-N'), OptimizationResult(type='optimization', record_id=18439384, cmiles='[H:19][c:1]1[c:2]([c:6]([c:12]([c:10]([c:3]1[H:21])/[N:16]=[N:15]\\\\[c:9]2[c:4]([c:5]([c:11]([c:8]([c:7]2[H:25])[C:13]([H:26])([H:27])[H:28])[N:17]([H:32])[H:33])[H:23])[H:22])[O:18][C:14]([H:29])([H:30])[H:31])[H:24])[H:20]', inchi_key='PAUQPPXARMMVRP-MSUUIHNZNA-N'), OptimizationResult(type='optimization', record_id=18439385, cmiles='[H:9][C:2]([H:10])([H:11])[n:7]1[c:1]([n:4][n:5][n:6]1)[C:3]([H:12])([H:13])[N:8]([H:14])[H:15]', inchi_key='SQVYHZOAHYEQME-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439386, cmiles='[H:20][C:1]#[C:2][c:9]1[c:4]([c:3]([c:5]([c:11]([c:6]1[H:24])[N:16]([H:27])[C:14](=[O:17])[c:10]2[c:7]([c:12]([c:13]([n:15][c:8]2[H:26])[Cl:19])[Cl:18])[H:25])[H:23])[H:21])[H:22]', inchi_key='XXTVUOJJIJFUKF-GPQMBLKYNA-N'), OptimizationResult(type='optimization', record_id=18439387, cmiles='[H:20][C:1]#[C:2][c:9]1[c:4]([c:3]([c:5]([c:11]([c:6]1[H:24])[N:16]([H:27])[C:14](=[O:17])[c:10]2[c:7]([c:12]([c:13]([n:15][c:8]2[H:26])[Cl:19])[Cl:18])[H:25])[H:23])[H:21])[H:22]', inchi_key='XXTVUOJJIJFUKF-GPQMBLKYNA-N'), OptimizationResult(type='optimization', record_id=18439388, cmiles='[H:20][C:1]#[C:2][c:9]1[c:4]([c:3]([c:5]([c:11]([c:6]1[H:24])[N:16]([H:27])[C:14](=[O:17])[c:10]2[c:7]([c:12]([c:13]([n:15][c:8]2[H:26])[Cl:19])[Cl:18])[H:25])[H:23])[H:21])[H:22]', inchi_key='XXTVUOJJIJFUKF-GPQMBLKYNA-N'), OptimizationResult(type='optimization', record_id=18439389, cmiles='[H:20][C:1]#[C:2][c:9]1[c:4]([c:3]([c:5]([c:11]([c:6]1[H:24])[N:16]([H:27])[C:14](=[O:17])[c:10]2[c:7]([c:12]([c:13]([n:15][c:8]2[H:26])[Cl:19])[Cl:18])[H:25])[H:23])[H:21])[H:22]', inchi_key='XXTVUOJJIJFUKF-GPQMBLKYNA-N'), OptimizationResult(type='optimization', record_id=18439390, cmiles='[H:20][C:1]#[C:2][c:9]1[c:4]([c:3]([c:5]([c:11]([c:6]1[H:24])[N:16]([H:27])[C:14](=[O:17])[c:10]2[c:7]([c:12]([c:13]([n:15][c:8]2[H:26])[Cl:19])[Cl:18])[H:25])[H:23])[H:21])[H:22]', inchi_key='XXTVUOJJIJFUKF-GPQMBLKYNA-N'), OptimizationResult(type='optimization', record_id=18439391, cmiles='[H:20][C:1]#[C:2][c:9]1[c:4]([c:3]([c:5]([c:11]([c:6]1[H:24])[N:16]([H:27])[C:14](=[O:17])[c:10]2[c:7]([c:12]([c:13]([n:15][c:8]2[H:26])[Cl:19])[Cl:18])[H:25])[H:23])[H:21])[H:22]', inchi_key='XXTVUOJJIJFUKF-GPQMBLKYNA-N'), OptimizationResult(type='optimization', record_id=18439392, cmiles='[H:20][C:1]#[C:2][c:9]1[c:4]([c:3]([c:5]([c:11]([c:6]1[H:24])[N:16]([H:27])[C:14](=[O:17])[c:10]2[c:7]([c:12]([c:13]([n:15][c:8]2[H:26])[Cl:19])[Cl:18])[H:25])[H:23])[H:21])[H:22]', inchi_key='XXTVUOJJIJFUKF-GPQMBLKYNA-N'), OptimizationResult(type='optimization', record_id=18439393, cmiles='[H:20][C:1]#[C:2][c:9]1[c:4]([c:3]([c:5]([c:11]([c:6]1[H:24])[N:16]([H:27])[C:14](=[O:17])[c:10]2[c:7]([c:12]([c:13]([n:15][c:8]2[H:26])[Cl:19])[Cl:18])[H:25])[H:23])[H:21])[H:22]', inchi_key='XXTVUOJJIJFUKF-GPQMBLKYNA-N'), OptimizationResult(type='optimization', record_id=18439394, cmiles='[H:16][c:1]1[c:3]([c:4]([c:6]([c:2]([c:5]1[Br:14])[H:17])[Br:15])[N+:10](=[O:13])[O-:11])[N:9]([H:21])[C:7](=[O:12])[C:8]([H:18])([H:19])[H:20]', inchi_key='GEEGGWMAUYBKBT-WXRBYKJCNA-N'), OptimizationResult(type='optimization', record_id=18439395, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[O:11][C:7]([F:12])([F:13])[F:14])[N+:8](=[O:10])[O-:9])[H:18])[Cl:15])[H:17]', inchi_key='HJUSPAGBVDNGSB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439396, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[O:11][C:7]([F:12])([F:13])[F:14])[N+:8](=[O:10])[O-:9])[H:18])[Cl:15])[H:17]', inchi_key='HJUSPAGBVDNGSB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439397, cmiles='[H:14][c:1]1[c:2]([c:5]([n:8][c:4]([c:3]1[C:7]([F:10])([F:11])[F:12])[C:6](=[O:9])[H:16])[Cl:13])[H:15]', inchi_key='YCRXWHRVPZXEMU-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439398, cmiles='[H:14][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:16])[O:10][C:7]([F:11])([F:12])[F:13])[H:17])[N:9]([H:20])[N:8]([H:18])[H:19])[H:15]', inchi_key='PGUYGXWLFYYEFI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439399, cmiles='[H:14][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:16])[O:10][C:7]([F:11])([F:12])[F:13])[H:17])[N:9]([H:20])[N:8]([H:18])[H:19])[H:15]', inchi_key='PGUYGXWLFYYEFI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439400, cmiles='[H:14][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:16])[O:10][C:7]([F:11])([F:12])[F:13])[H:17])[N:9]([H:20])[N:8]([H:18])[H:19])[H:15]', inchi_key='PGUYGXWLFYYEFI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439401, cmiles='[H:14][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:16])[O:10][C:7]([F:11])([F:12])[F:13])[H:17])[N:9]([H:20])[N:8]([H:18])[H:19])[H:15]', inchi_key='PGUYGXWLFYYEFI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439402, cmiles='[H:13][c:1]1[c:3]([n:7][c:4]([c:2]([n:6]1)[H:14])[Cl:12])[S:11][C:5]([F:8])([F:9])[F:10]', inchi_key='ZGYUGGMMJRSUDW-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439403, cmiles='[H:13][c:1]1[c:3]([n:7][c:4]([c:2]([n:6]1)[H:14])[Cl:12])[S:11][C:5]([F:8])([F:9])[F:10]', inchi_key='ZGYUGGMMJRSUDW-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439404, cmiles='[H:13][c:1]1[c:3]([n:7][c:4]([c:2]([n:6]1)[H:14])[Cl:12])[S:11][C:5]([F:8])([F:9])[F:10]', inchi_key='ZGYUGGMMJRSUDW-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439405, cmiles='[H:23][c:1]1[c:4]([c:8]([c:13]2[c:9]([c:5]1[H:27])[c:12]([c:14]([n:19]2[H:34])[C:15]([H:31])([H:32])[H:33])/[N:18]=[N:17]\\\\[c:11]3[c:7]([c:3]([c:2]([c:6]([c:10]3[C:16]([F:20])([F:21])[F:22])[H:28])[H:24])[H:25])[H:29])[H:30])[H:26]', inchi_key='RRGDBUBRTGQLAO-DQRAZIAONA-N'), OptimizationResult(type='optimization', record_id=18439406, cmiles='[H:23][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:25])[N@:17]2[C:12]([C@:13]3([C:6](=[O:19])[N:18]([C:10]([C:7]([C:8]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:14]([H:38])([H:39])[H:40])[C:9]([C:11]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:15]([F:20])([F:21])[F:22])[H:24]', inchi_key='LYNQVHDGDKIBNG-CQSZACIVNA-N'), OptimizationResult(type='optimization', record_id=18439407, cmiles='[H:23][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:25])[N@:17]2[C:12]([C@:13]3([C:6](=[O:19])[N:18]([C:10]([C:7]([C:8]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:14]([H:38])([H:39])[H:40])[C:9]([C:11]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:15]([F:20])([F:21])[F:22])[H:24]', inchi_key='LYNQVHDGDKIBNG-CQSZACIVNA-N'), OptimizationResult(type='optimization', record_id=18439408, cmiles='[H:23][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:25])[N@:17]2[C:12]([C@:13]3([C:6](=[O:19])[N:18]([C:10]([C:7]([C:8]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:14]([H:38])([H:39])[H:40])[C:9]([C:11]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:15]([F:20])([F:21])[F:22])[H:24]', inchi_key='LYNQVHDGDKIBNG-CQSZACIVNA-N'), OptimizationResult(type='optimization', record_id=18439409, cmiles='[H:23][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:25])[N@:17]2[C:12]([C@:13]3([C:6](=[O:19])[N:18]([C:10]([C:7]([C:8]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:14]([H:38])([H:39])[H:40])[C:9]([C:11]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:15]([F:20])([F:21])[F:22])[H:24]', inchi_key='LYNQVHDGDKIBNG-CQSZACIVNA-N'), OptimizationResult(type='optimization', record_id=18439410, cmiles='[H:23][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:25])[N@:17]2[C:12]([C@:13]3([C:6](=[O:19])[N:18]([C:10]([C:7]([C:8]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:14]([H:38])([H:39])[H:40])[C:9]([C:11]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:15]([F:20])([F:21])[F:22])[H:24]', inchi_key='LYNQVHDGDKIBNG-CQSZACIVNA-N'), OptimizationResult(type='optimization', record_id=18439411, cmiles='[H:23][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:25])[N@:17]2[C:12]([C@:13]3([C:6](=[O:19])[N:18]([C:10]([C:7]([C:8]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:14]([H:38])([H:39])[H:40])[C:9]([C:11]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:15]([F:20])([F:21])[F:22])[H:24]', inchi_key='LYNQVHDGDKIBNG-CQSZACIVNA-N'), OptimizationResult(type='optimization', record_id=18439430, cmiles='[H:14][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[C:9]([H:20])([H:21])[Br:13])[H:16])[C:7](=[O:10])[O:11][C:8]([H:17])([H:18])[H:19])[F:12])[H:15]', inchi_key='GHEFZYZTGHKBBI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439412, cmiles='[H:23][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:25])[N@:17]2[C:12]([C@:13]3([C:6](=[O:19])[N:18]([C:10]([C:7]([C:8]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:14]([H:38])([H:39])[H:40])[C:9]([C:11]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:15]([F:20])([F:21])[F:22])[H:24]', inchi_key='LYNQVHDGDKIBNG-CQSZACIVNA-N'), OptimizationResult(type='optimization', record_id=18439413, cmiles='[H:23][c:1]1[c:2]([c:4]([n:16][c:5]([c:3]1[H:25])[N@:17]2[C:12]([C@:13]3([C:6](=[O:19])[N:18]([C:10]([C:7]([C:8]3([H:28])[H:29])([H:26])[H:27])([H:32])[H:33])[C:14]([H:38])([H:39])[H:40])[C:9]([C:11]2([H:34])[H:35])([H:30])[H:31])([H:36])[H:37])[C:15]([F:20])([F:21])[F:22])[H:24]', inchi_key='LYNQVHDGDKIBNG-CQSZACIVNA-N'), OptimizationResult(type='optimization', record_id=18439414, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:5]([c:4]1[C@@:9]2([C:7]([C:8]([N:11]2[H:24])([H:21])[H:22])([H:19])[H:20])[H:23])[C:10]([F:13])([F:14])[F:15])[H:18])[F:12])[H:17]', inchi_key='ZIWLUGGEASUVJB-VIFPVBQENA-N'), OptimizationResult(type='optimization', record_id=18439415, cmiles='[H:13][c:1]1[c:2]([c:5]([c:6]([c:3]([c:4]1[C@:9]2([C:7]([C:8]([N:10]2[H:21])([H:18])[H:19])([H:16])[H:17])[H:20])[H:15])[F:12])[F:11])[H:14]', inchi_key='HKVNWGNTUHFFFA-SECBINFHNA-N'), OptimizationResult(type='optimization', record_id=18439416, cmiles='[H:13][c:1]1[c:2]([c:5]([c:6]([c:3]([c:4]1[C@:9]2([C:7]([C:8]([N:10]2[H:21])([H:18])[H:19])([H:16])[H:17])[H:20])[H:15])[F:12])[F:11])[H:14]', inchi_key='HKVNWGNTUHFFFA-SECBINFHNA-N'), OptimizationResult(type='optimization', record_id=18439417, cmiles='[H:24][c:1]1[c:3]([c:6]([c:4]([c:2]([c:5]1[C:18]2([C:12]([C:13]2([H:36])[H:37])([H:34])[H:35])[C:8](=[O:22])[N:20]3[C:14]([C@:16]4([C:7](=[O:21])[N:19]([C@@:17]([C:15]3([H:40])[H:41])([C:11]([C:9]([C:10]4([H:30])[H:31])([H:28])[H:29])([H:32])[H:33])[H:43])[H:44])[H:42])([H:38])[H:39])[H:25])[H:27])[F:23])[H:26]', inchi_key='JJCIFJWFZSYXOR-QOWLZYSJNA-N'), OptimizationResult(type='optimization', record_id=18439431, cmiles='[H:14][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[C:9]([H:20])([H:21])[Br:13])[H:16])[C:7](=[O:10])[O:11][C:8]([H:17])([H:18])[H:19])[F:12])[H:15]', inchi_key='GHEFZYZTGHKBBI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439418, cmiles='[H:24][c:1]1[c:3]([c:6]([c:4]([c:2]([c:5]1[C:18]2([C:12]([C:13]2([H:36])[H:37])([H:34])[H:35])[C:8](=[O:22])[N:20]3[C:14]([C@:16]4([C:7](=[O:21])[N:19]([C@@:17]([C:15]3([H:40])[H:41])([C:11]([C:9]([C:10]4([H:30])[H:31])([H:28])[H:29])([H:32])[H:33])[H:43])[H:44])[H:42])([H:38])[H:39])[H:25])[H:27])[F:23])[H:26]', inchi_key='JJCIFJWFZSYXOR-QOWLZYSJNA-N'), OptimizationResult(type='optimization', record_id=18439419, cmiles='[H:24][c:1]1[c:3]([c:6]([c:4]([c:2]([c:5]1[C:18]2([C:12]([C:13]2([H:36])[H:37])([H:34])[H:35])[C:8](=[O:22])[N:20]3[C:14]([C@:16]4([C:7](=[O:21])[N:19]([C@@:17]([C:15]3([H:40])[H:41])([C:11]([C:9]([C:10]4([H:30])[H:31])([H:28])[H:29])([H:32])[H:33])[H:43])[H:44])[H:42])([H:38])[H:39])[H:25])[H:27])[F:23])[H:26]', inchi_key='JJCIFJWFZSYXOR-QOWLZYSJNA-N'), OptimizationResult(type='optimization', record_id=18439420, cmiles='[H:24][c:1]1[c:3]([c:6]([c:4]([c:2]([c:5]1[C:18]2([C:12]([C:13]2([H:36])[H:37])([H:34])[H:35])[C:8](=[O:22])[N:20]3[C:14]([C@:16]4([C:7](=[O:21])[N:19]([C@@:17]([C:15]3([H:40])[H:41])([C:11]([C:9]([C:10]4([H:30])[H:31])([H:28])[H:29])([H:32])[H:33])[H:43])[H:44])[H:42])([H:38])[H:39])[H:25])[H:27])[F:23])[H:26]', inchi_key='JJCIFJWFZSYXOR-QOWLZYSJNA-N'), OptimizationResult(type='optimization', record_id=18439421, cmiles='[H:24][c:1]1[c:3]([c:6]([c:4]([c:2]([c:5]1[C:18]2([C:12]([C:13]2([H:36])[H:37])([H:34])[H:35])[C:8](=[O:22])[N:20]3[C:14]([C@:16]4([C:7](=[O:21])[N:19]([C@@:17]([C:15]3([H:40])[H:41])([C:11]([C:9]([C:10]4([H:30])[H:31])([H:28])[H:29])([H:32])[H:33])[H:43])[H:44])[H:42])([H:38])[H:39])[H:25])[H:27])[F:23])[H:26]', inchi_key='JJCIFJWFZSYXOR-QOWLZYSJNA-N'), OptimizationResult(type='optimization', record_id=18439422, cmiles='[H:24][c:1]1[c:3]([c:6]([c:4]([c:2]([c:5]1[C:18]2([C:12]([C:13]2([H:36])[H:37])([H:34])[H:35])[C:8](=[O:22])[N:20]3[C:14]([C@:16]4([C:7](=[O:21])[N:19]([C@@:17]([C:15]3([H:40])[H:41])([C:11]([C:9]([C:10]4([H:30])[H:31])([H:28])[H:29])([H:32])[H:33])[H:43])[H:44])[H:42])([H:38])[H:39])[H:25])[H:27])[F:23])[H:26]', inchi_key='JJCIFJWFZSYXOR-QOWLZYSJNA-N'), OptimizationResult(type='optimization', record_id=18439423, cmiles='[H:24][c:1]1[c:3]([c:6]([c:4]([c:2]([c:5]1[C:18]2([C:12]([C:13]2([H:36])[H:37])([H:34])[H:35])[C:8](=[O:22])[N:20]3[C:14]([C@:16]4([C:7](=[O:21])[N:19]([C@@:17]([C:15]3([H:40])[H:41])([C:11]([C:9]([C:10]4([H:30])[H:31])([H:28])[H:29])([H:32])[H:33])[H:43])[H:44])[H:42])([H:38])[H:39])[H:25])[H:27])[F:23])[H:26]', inchi_key='JJCIFJWFZSYXOR-QOWLZYSJNA-N'), OptimizationResult(type='optimization', record_id=18439424, cmiles='[H:24][c:1]1[c:3]([c:6]([c:4]([c:2]([c:5]1[C:18]2([C:12]([C:13]2([H:36])[H:37])([H:34])[H:35])[C:8](=[O:22])[N:20]3[C:14]([C@:16]4([C:7](=[O:21])[N:19]([C@@:17]([C:15]3([H:40])[H:41])([C:11]([C:9]([C:10]4([H:30])[H:31])([H:28])[H:29])([H:32])[H:33])[H:43])[H:44])[H:42])([H:38])[H:39])[H:25])[H:27])[F:23])[H:26]', inchi_key='JJCIFJWFZSYXOR-QOWLZYSJNA-N'), OptimizationResult(type='optimization', record_id=18439425, cmiles='[H:14][c:1]1[c:2]([c:6]([c:5]([c:3]([c:4]1[C:7](=[O:11])[H:17])[H:16])[O:12][C:10]([H:24])([C:8]([H:18])([H:19])[H:20])[C:9]([H:21])([H:22])[H:23])[F:13])[H:15]', inchi_key='OYJUUYKZFWNVGB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439426, cmiles='[H:14][c:1]1[c:2]([c:6]([c:5]([c:3]([c:4]1[C:7](=[O:11])[H:17])[H:16])[O:12][C:10]([H:24])([C:8]([H:18])([H:19])[H:20])[C:9]([H:21])([H:22])[H:23])[F:13])[H:15]', inchi_key='OYJUUYKZFWNVGB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439427, cmiles='[H:13][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[F:11])[O:10][C:9]([H:22])([H:23])[C:7]([H:16])([H:17])[H:18])[H:15])[S:12][C:8]([H:19])([H:20])[H:21])[H:14]', inchi_key='ZFWMQSSUMKZDGM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439428, cmiles='[H:13][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[F:11])[O:10][C:9]([H:22])([H:23])[C:7]([H:16])([H:17])[H:18])[H:15])[S:12][C:8]([H:19])([H:20])[H:21])[H:14]', inchi_key='ZFWMQSSUMKZDGM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439429, cmiles='[H:13][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[F:11])[O:10][C:9]([H:22])([H:23])[C:7]([H:16])([H:17])[H:18])[H:15])[S:12][C:8]([H:19])([H:20])[H:21])[H:14]', inchi_key='ZFWMQSSUMKZDGM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439432, cmiles='[H:14][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[C:9]([H:20])([H:21])[Br:13])[H:16])[C:7](=[O:10])[O:11][C:8]([H:17])([H:18])[H:19])[F:12])[H:15]', inchi_key='GHEFZYZTGHKBBI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439433, cmiles='[H:14][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[C:9]([H:20])([H:21])[Br:13])[H:16])[C:7](=[O:10])[O:11][C:8]([H:17])([H:18])[H:19])[F:12])[H:15]', inchi_key='GHEFZYZTGHKBBI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439434, cmiles='[H:15][C:2]1([C:3]([C:7]([N:13]([C:10]2([C:4]1([H:19])[H:20])[C:5]([C:8]([N:12]([C:9]([C:6]2([H:23])[H:24])([H:29])[H:30])[H:34])([H:27])[H:28])([H:21])[H:22])[C:1](=[O:14])[C:11]([H:31])([H:32])[H:33])([H:25])[H:26])([H:17])[H:18])[H:16]', inchi_key='VBNKSGSZCQBBQM-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439435, cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18439436, cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18439437, cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18439438, cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18439439, cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18439440, cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18439441, cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18439442, cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18439443, cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18439444, cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18439445, cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18439446, cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18439465, cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18439466, cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18439478, cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18439479, cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18439480, cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18439481, cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18439533, cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18439542, cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18439543, cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18439544, cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18439545, cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18439546, cmiles='[H:26][c:2]1[c:3]([c:6]([n:22][c:5]([c:4]1[C:18]([H:44])([H:45])[H:46])[C:19]([H:47])([H:48])[H:49])[N@@:23]2[C:15]([C@@:17]3([C:7](=[O:25])[N:24]([C:13]([C:8]([C:11]3([H:33])[H:34])([H:27])[H:28])([H:37])[H:38])[C:20]([H:50])([H:51])[C:16]4([C:9]([C:10]4([H:31])[H:32])([H:29])[H:30])[H:43])[C:12]([C:14]2([H:39])[H:40])([H:35])[H:36])([H:41])[H:42])[C:1]#[N:21]', inchi_key='BYVJUJZHTZGTGN-FQEVSTJZNA-N'), OptimizationResult(type='optimization', record_id=18439547, cmiles='[H:15][c:1]1[c:3]([c:5]([c:2]([c:6]([c:4]1[F:12])[F:14])[H:16])[F:13])[C:7](=[O:11])[C:10]2([C:8]([C:9]2([H:19])[H:20])([H:17])[H:18])[H:21]', inchi_key='IZLAHBYMWKLISC-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439548, cmiles='[H:15][c:1]1[c:3]([c:5]([c:2]([c:6]([c:4]1[F:12])[F:14])[H:16])[F:13])[C:7](=[O:11])[C:10]2([C:8]([C:9]2([H:19])[H:20])([H:17])[H:18])[H:21]', inchi_key='IZLAHBYMWKLISC-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439549, cmiles='[H:15][c:1]1[c:3]([c:5]([c:2]([c:6]([c:4]1[F:12])[F:14])[H:16])[F:13])[C:7](=[O:11])[C:10]2([C:8]([C:9]2([H:19])[H:20])([H:17])[H:18])[H:21]', inchi_key='IZLAHBYMWKLISC-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439550, cmiles='[H:13][c:1]1[c:3]([c:2]([n:10][c:4]([n:9]1)[C:7]2([C:5]([C:6]2([H:17])[H:18])([H:15])[H:16])[C:8]([H:19])([H:20])[O:11][H:21])[H:14])[Br:12]', inchi_key='XIRDEQAQKMVLTQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439551, cmiles='[H:13][c:1]1[c:3]([c:2]([n:10][c:4]([n:9]1)[C:7]2([C:5]([C:6]2([H:17])[H:18])([H:15])[H:16])[C:8]([H:19])([H:20])[O:11][H:21])[H:14])[Br:12]', inchi_key='XIRDEQAQKMVLTQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439552, cmiles='[H:19][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:21])[C:15]2([C:11]([C:12]2([H:31])[H:32])([H:29])[H:30])[C:7](=[O:17])[N:16]3[C:13]([C:9]([C:8]([C:10]([C:14]3([H:35])[H:36])([H:27])[H:28])([H:23])[H:24])([H:25])[H:26])([H:33])[H:34])[Cl:18])[H:22])[H:20]', inchi_key='WXOJNEYHIQLKFF-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439553, cmiles='[H:19][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:21])[C:15]2([C:11]([C:12]2([H:31])[H:32])([H:29])[H:30])[C:7](=[O:17])[N:16]3[C:13]([C:9]([C:8]([C:10]([C:14]3([H:35])[H:36])([H:27])[H:28])([H:23])[H:24])([H:25])[H:26])([H:33])[H:34])[Cl:18])[H:22])[H:20]', inchi_key='WXOJNEYHIQLKFF-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439554, cmiles='[H:19][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:21])[C:15]2([C:11]([C:12]2([H:31])[H:32])([H:29])[H:30])[C:7](=[O:17])[N:16]3[C:13]([C:9]([C:8]([C:10]([C:14]3([H:35])[H:36])([H:27])[H:28])([H:23])[H:24])([H:25])[H:26])([H:33])[H:34])[Cl:18])[H:22])[H:20]', inchi_key='WXOJNEYHIQLKFF-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439555, cmiles='[H:19][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:21])[C:15]2([C:11]([C:12]2([H:31])[H:32])([H:29])[H:30])[C:7](=[O:17])[N:16]3[C:13]([C:9]([C:8]([C:10]([C:14]3([H:35])[H:36])([H:27])[H:28])([H:23])[H:24])([H:25])[H:26])([H:33])[H:34])[Cl:18])[H:22])[H:20]', inchi_key='WXOJNEYHIQLKFF-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439556, cmiles='[H:14][c:1]1[c:2]([c:4]([c:5]([c:6]([c:3]1[H:16])[Br:13])[F:12])[C:7](=[O:11])[C:10]2([C:8]([C:9]2([H:19])[H:20])([H:17])[H:18])[H:21])[H:15]', inchi_key='DFGLMUPCLPSQHO-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439557, cmiles='[H:14][c:1]1[c:2]([c:4]([c:5]([c:6]([c:3]1[H:16])[Br:13])[F:12])[C:7](=[O:11])[C:10]2([C:8]([C:9]2([H:19])[H:20])([H:17])[H:18])[H:21])[H:15]', inchi_key='DFGLMUPCLPSQHO-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439558, cmiles='[H:14][c:1]1[c:2]([c:4]([c:5]([c:6]([c:3]1[H:16])[Br:13])[F:12])[C:7](=[O:11])[C:10]2([C:8]([C:9]2([H:19])[H:20])([H:17])[H:18])[H:21])[H:15]', inchi_key='DFGLMUPCLPSQHO-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439559, cmiles='[H:14][c:1]1[c:2]([c:5]([n:10][c:3]([c:4]1[F:13])[H:16])[C:9]2([C:7]([C:8]2([H:19])[H:20])([H:17])[H:18])[C:6](=[O:11])[O:12][H:21])[H:15]', inchi_key='KLVFERIITBXTIL-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18439560, cmiles='[H:14][c:1]1[c:2]([c:5]([n:10][c:3]([c:4]1[F:13])[H:16])[C:9]2([C:7]([C:8]2([H:19])[H:20])([H:17])[H:18])[C:6](=[O:11])[O:12][H:21])[H:15]', inchi_key='KLVFERIITBXTIL-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18439580, cmiles='[H:14][c:1]1[c:2]([c:5]([n:10][c:3]([c:4]1[F:13])[H:16])[C:9]2([C:7]([C:8]2([H:19])[H:20])([H:17])[H:18])[C:6](=[O:11])[O:12][H:21])[H:15]', inchi_key='KLVFERIITBXTIL-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18439594, cmiles='[H:14][c:1]1[c:2]([c:5]([n:10][c:3]([c:4]1[F:13])[H:16])[C:9]2([C:7]([C:8]2([H:19])[H:20])([H:17])[H:18])[C:6](=[O:11])[O:12][H:21])[H:15]', inchi_key='KLVFERIITBXTIL-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18439595, cmiles='[H:14][c:1]1[c:2]([c:5]([n:10][c:3]([c:4]1[F:13])[H:16])[C:9]2([C:7]([C:8]2([H:19])[H:20])([H:17])[H:18])[C:6](=[O:11])[O:12][H:21])[H:15]', inchi_key='KLVFERIITBXTIL-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18439596, cmiles='[H:19][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:21])[F:18])[H:22])[C:15]([H:35])([H:36])[C:7](=[O:17])[N:16]2[C:12]([C:10]([C:14]3([C:8]([C:9]3([H:25])[H:26])([H:23])[H:24])[C:11]([C:13]2([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:31])[H:32])[H:20]', inchi_key='UBMKELWWSOTOKF-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439597, cmiles='[H:19][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:21])[F:18])[H:22])[C:15]([H:35])([H:36])[C:7](=[O:17])[N:16]2[C:12]([C:10]([C:14]3([C:8]([C:9]3([H:25])[H:26])([H:23])[H:24])[C:11]([C:13]2([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:31])[H:32])[H:20]', inchi_key='UBMKELWWSOTOKF-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439598, cmiles='[H:19][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:21])[F:18])[H:22])[C:15]([H:35])([H:36])[C:7](=[O:17])[N:16]2[C:12]([C:10]([C:14]3([C:8]([C:9]3([H:25])[H:26])([H:23])[H:24])[C:11]([C:13]2([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:31])[H:32])[H:20]', inchi_key='UBMKELWWSOTOKF-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439599, cmiles='[H:19][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:21])[F:18])[H:22])[C:15]([H:35])([H:36])[C:7](=[O:17])[N:16]2[C:12]([C:10]([C:14]3([C:8]([C:9]3([H:25])[H:26])([H:23])[H:24])[C:11]([C:13]2([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:31])[H:32])[H:20]', inchi_key='UBMKELWWSOTOKF-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439600, cmiles='[H:19][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:21])[F:18])[H:22])[C:15]([H:35])([H:36])[C:7](=[O:17])[N:16]2[C:12]([C:10]([C:14]3([C:8]([C:9]3([H:25])[H:26])([H:23])[H:24])[C:11]([C:13]2([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:31])[H:32])[H:20]', inchi_key='UBMKELWWSOTOKF-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439601, cmiles='[H:19][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:21])[F:18])[H:22])[C:15]([H:35])([H:36])[C:7](=[O:17])[N:16]2[C:12]([C:10]([C:14]3([C:8]([C:9]3([H:25])[H:26])([H:23])[H:24])[C:11]([C:13]2([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:31])[H:32])[H:20]', inchi_key='UBMKELWWSOTOKF-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439602, cmiles='[H:19][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:21])[F:18])[H:22])[C:15]([H:35])([H:36])[C:7](=[O:17])[N:16]2[C:12]([C:10]([C:14]3([C:8]([C:9]3([H:25])[H:26])([H:23])[H:24])[C:11]([C:13]2([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:31])[H:32])[H:20]', inchi_key='UBMKELWWSOTOKF-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439625, cmiles='[H:19][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:21])[F:18])[H:22])[C:15]([H:35])([H:36])[C:7](=[O:17])[N:16]2[C:12]([C:10]([C:14]3([C:8]([C:9]3([H:25])[H:26])([H:23])[H:24])[C:11]([C:13]2([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:31])[H:32])[H:20]', inchi_key='UBMKELWWSOTOKF-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439626, cmiles='[H:19][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:21])[F:18])[H:22])[C:15]([H:35])([H:36])[C:7](=[O:17])[N:16]2[C:12]([C:10]([C:14]3([C:8]([C:9]3([H:25])[H:26])([H:23])[H:24])[C:11]([C:13]2([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:31])[H:32])[H:20]', inchi_key='UBMKELWWSOTOKF-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439627, cmiles='[H:19][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:21])[F:18])[H:22])[C:15]([H:35])([H:36])[C:7](=[O:17])[N:16]2[C:12]([C:10]([C:14]3([C:8]([C:9]3([H:25])[H:26])([H:23])[H:24])[C:11]([C:13]2([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:31])[H:32])[H:20]', inchi_key='UBMKELWWSOTOKF-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439628, cmiles='[H:19][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:21])[F:18])[H:22])[C:15]([H:35])([H:36])[C:7](=[O:17])[N:16]2[C:12]([C:10]([C:14]3([C:8]([C:9]3([H:25])[H:26])([H:23])[H:24])[C:11]([C:13]2([H:33])[H:34])([H:29])[H:30])([H:27])[H:28])([H:31])[H:32])[H:20]', inchi_key='UBMKELWWSOTOKF-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439629, cmiles='[H:22][c:1]1[c:7]([c:13]([c:8]([c:2]([c:10]1[c:14]2[c:9](/[c:15](=[N:18]\\\\[c:12]3[c:5]([c:3]([c:11]([c:4]([c:6]3[H:27])[H:25])[C:16]([H:31])([H:32])[H:33])[H:24])[H:26])/[s:21][s:20]2)[H:30])[H:23])[H:29])[O:19][C:17]([H:34])([H:35])[H:36])[H:28]', inchi_key='AHYUQBOVCJIBKZ-ISLYRVAYNA-N'), OptimizationResult(type='optimization', record_id=18439630, cmiles='[H:14][c:1]1[c:2]([c:5]([c:6]([c:3]([c:4]1[O:8][C:7]([Cl:10])([Cl:11])[Cl:12])[H:16])[Br:13])[F:9])[H:15]', inchi_key='UOINNYSFFRHPQO-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439631, cmiles='[H:14][c:1]1[c:2]([c:5]([c:6]([c:3]([c:4]1[O:8][C:7]([Cl:10])([Cl:11])[Cl:12])[H:16])[Br:13])[F:9])[H:15]', inchi_key='UOINNYSFFRHPQO-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439632, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[O:11][C:7]([F:13])([F:14])[Cl:15])[N+:8](=[O:10])[O-:9])[H:18])[F:12])[H:17]', inchi_key='DAWCIFQBUJFWFX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439633, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[O:11][C:7]([F:13])([F:14])[Cl:15])[N+:8](=[O:10])[O-:9])[H:18])[F:12])[H:17]', inchi_key='DAWCIFQBUJFWFX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439634, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[O:11][C:7]([F:13])([F:14])[Cl:15])[N+:8](=[O:10])[O-:9])[H:18])[F:12])[H:17]', inchi_key='DAWCIFQBUJFWFX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439635, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[O:11][C:7]([F:13])([F:14])[Cl:15])[N+:8](=[O:10])[O-:9])[H:18])[F:12])[H:17]', inchi_key='DAWCIFQBUJFWFX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439636, cmiles='[H:16][c:1]1[c:2]([c:6]([c:3]([c:4]([c:5]1[O:11][C:7]([F:13])([F:14])[Cl:15])[N+:8](=[O:10])[O-:9])[H:18])[F:12])[H:17]', inchi_key='DAWCIFQBUJFWFX-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439637, cmiles='[H:12][c:1]1[c:2]([c:5]([c:3]([c:6]([c:4]1[N+:7](=[O:9])[O-:8])[I:11])[H:14])[Br:10])[H:13]', inchi_key='VWDMDPDGACOPSR-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439638, cmiles='[H:12][c:1]1[c:2]([c:4]([c:5]([c:6]([c:3]1[H:14])[I:11])[O:9][H:15])[C:7](=[O:8])[O:10][H:16])[H:13]', inchi_key='PJLHEOAOXSHXLR-KZFATGLANA-N'), OptimizationResult(type='optimization', record_id=18439639, cmiles='[H:12][c:1]1[c:2]([c:4]([c:5]([c:6]([c:3]1[H:14])[I:11])[O:9][H:15])[C:7](=[O:8])[O:10][H:16])[H:13]', inchi_key='PJLHEOAOXSHXLR-KZFATGLANA-N'), OptimizationResult(type='optimization', record_id=18439640, cmiles='[H:12][c:1]1[c:2]([c:4]([c:5]([c:6]([c:3]1[H:14])[I:11])[O:9][H:15])[C:7](=[O:8])[O:10][H:16])[H:13]', inchi_key='PJLHEOAOXSHXLR-KZFATGLANA-N'), OptimizationResult(type='optimization', record_id=18439641, cmiles='[H:12][c:1]1[c:2]([c:3]([n:8][n:9]1[C:7]([H:19])([H:20])[C:4](=[O:10])[C:6]([H:16])([H:17])[H:18])[C:5]([H:13])([H:14])[H:15])[I:11]', inchi_key='FEKGRSWGNDUQAD-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439642, cmiles='[H:12][c:1]1[c:2]([c:3]([n:8][n:9]1[C:7]([H:19])([H:20])[C:4](=[O:10])[C:6]([H:16])([H:17])[H:18])[C:5]([H:13])([H:14])[H:15])[I:11]', inchi_key='FEKGRSWGNDUQAD-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439643, cmiles='[H:12][c:1]1[c:2]([c:3]([n:8][n:9]1[C:7]([H:19])([H:20])[C:4](=[O:10])[C:6]([H:16])([H:17])[H:18])[C:5]([H:13])([H:14])[H:15])[I:11]', inchi_key='FEKGRSWGNDUQAD-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439644, cmiles='[H:12][c:1]1[c:2]([c:3]([n:8][n:9]1[C:7]([H:19])([H:20])[C:4](=[O:10])[C:6]([H:16])([H:17])[H:18])[C:5]([H:13])([H:14])[H:15])[I:11]', inchi_key='FEKGRSWGNDUQAD-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439645, cmiles='[H:12][c:1]1[c:2]([c:3]([n:8][n:9]1[C:7]([H:19])([H:20])[C:4](=[O:10])[C:6]([H:16])([H:17])[H:18])[C:5]([H:13])([H:14])[H:15])[I:11]', inchi_key='FEKGRSWGNDUQAD-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439646, cmiles='[H:23][c:1]1[c:2]([c:10]2[n:16][c:9]([c:6]([n:20]2[c:4]([c:5]1[I:22])[H:26])/[C:12](=[N:19]/[N:21]([H:37])[c:11]3[n:17][c:7]([c:3]([c:8]([n:18]3)[C:14]([H:31])([H:32])[H:33])[H:25])[C:13]([H:28])([H:29])[H:30])/[H:27])[C:15]([H:34])([H:35])[H:36])[H:24]', inchi_key='RNADXCPQMZPOJH-DAGZTHBCNA-N'), OptimizationResult(type='optimization', record_id=18439647, cmiles='[H:23][c:1]1[c:2]([c:10]2[n:16][c:9]([c:6]([n:20]2[c:4]([c:5]1[I:22])[H:26])/[C:12](=[N:19]/[N:21]([H:37])[c:11]3[n:17][c:7]([c:3]([c:8]([n:18]3)[C:14]([H:31])([H:32])[H:33])[H:25])[C:13]([H:28])([H:29])[H:30])/[H:27])[C:15]([H:34])([H:35])[H:36])[H:24]', inchi_key='RNADXCPQMZPOJH-DAGZTHBCNA-N'), OptimizationResult(type='optimization', record_id=18439648, cmiles='[H:23][c:1]1[c:2]([c:10]2[n:16][c:9]([c:6]([n:20]2[c:4]([c:5]1[I:22])[H:26])/[C:12](=[N:19]/[N:21]([H:37])[c:11]3[n:17][c:7]([c:3]([c:8]([n:18]3)[C:14]([H:31])([H:32])[H:33])[H:25])[C:13]([H:28])([H:29])[H:30])/[H:27])[C:15]([H:34])([H:35])[H:36])[H:24]', inchi_key='RNADXCPQMZPOJH-DAGZTHBCNA-N'), OptimizationResult(type='optimization', record_id=18439649, cmiles='[H:23][c:1]1[c:2]([c:10]2[n:16][c:9]([c:6]([n:20]2[c:4]([c:5]1[I:22])[H:26])/[C:12](=[N:19]/[N:21]([H:37])[c:11]3[n:17][c:7]([c:3]([c:8]([n:18]3)[C:14]([H:31])([H:32])[H:33])[H:25])[C:13]([H:28])([H:29])[H:30])/[H:27])[C:15]([H:34])([H:35])[H:36])[H:24]', inchi_key='RNADXCPQMZPOJH-DAGZTHBCNA-N'), OptimizationResult(type='optimization', record_id=18439650, cmiles='[H:23][c:1]1[c:2]([c:10]2[n:16][c:9]([c:6]([n:20]2[c:4]([c:5]1[I:22])[H:26])/[C:12](=[N:19]/[N:21]([H:37])[c:11]3[n:17][c:7]([c:3]([c:8]([n:18]3)[C:14]([H:31])([H:32])[H:33])[H:25])[C:13]([H:28])([H:29])[H:30])/[H:27])[C:15]([H:34])([H:35])[H:36])[H:24]', inchi_key='RNADXCPQMZPOJH-DAGZTHBCNA-N'), OptimizationResult(type='optimization', record_id=18439651, cmiles='[H:14][c:1]1[c:3]([c:2]([c:5]([c:6]([c:4]1[Cl:11])[I:13])[Cl:12])[C:7]([H:15])([H:16])[H:17])[N+:8](=[O:10])[O-:9]', inchi_key='OAUDPZGZOZNUIK-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439652, cmiles='[H:13][c:1]1[c:2]([c:4]([o:11][c:3]1[C@@:6]([H:17])([C:5]([H:15])([H:16])[O:12][H:20])[N:7]([H:18])[H:19])[N+:8](=[O:10])[O-:9])[H:14]', inchi_key='GYKSWBWYFGCLBF-SCSAIBSYNA-N'), OptimizationResult(type='optimization', record_id=18439653, cmiles='[H:13][c:1]1[c:2]([c:4]([o:11][c:3]1[C@@:6]([H:17])([C:5]([H:15])([H:16])[O:12][H:20])[N:7]([H:18])[H:19])[N+:8](=[O:10])[O-:9])[H:14]', inchi_key='GYKSWBWYFGCLBF-SCSAIBSYNA-N'), OptimizationResult(type='optimization', record_id=18439654, cmiles='[H:13][c:1]1[c:2]([c:4]([o:11][c:3]1[C@@:6]([H:17])([C:5]([H:15])([H:16])[O:12][H:20])[N:7]([H:18])[H:19])[N+:8](=[O:10])[O-:9])[H:14]', inchi_key='GYKSWBWYFGCLBF-SCSAIBSYNA-N'), OptimizationResult(type='optimization', record_id=18439655, cmiles='[H:13][c:1]1[c:2]([c:4]([o:11][c:3]1[C@@:6]([H:17])([C:5]([H:15])([H:16])[O:12][H:20])[N:7]([H:18])[H:19])[N+:8](=[O:10])[O-:9])[H:14]', inchi_key='GYKSWBWYFGCLBF-SCSAIBSYNA-N'), OptimizationResult(type='optimization', record_id=18439656, cmiles='[H:14][c:1]1[c:3]([c:2]([c:4]([c:5]([c:6]1[Br:13])[F:12])[F:11])[N:7]([H:15])[H:16])[N+:8](=[O:10])[O-:9]', inchi_key='UEQDRXXHEPIYMV-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439657, cmiles='[H:13][c:1]1[c:3]([c:5]([c:2]([c:4]([c:6]1[I:12])[F:10])[H:14])[Br:11])[N+:7](=[O:9])[O-:8]', inchi_key='CCIQHIQHQUTIAC-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439658, cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSNA-N'), OptimizationResult(type='optimization', record_id=18439659, cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSNA-N'), OptimizationResult(type='optimization', record_id=18439660, cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSNA-N'), OptimizationResult(type='optimization', record_id=18439661, cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSNA-N'), OptimizationResult(type='optimization', record_id=18439662, cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSNA-N'), OptimizationResult(type='optimization', record_id=18439663, cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSNA-N'), OptimizationResult(type='optimization', record_id=18439664, cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSNA-N'), OptimizationResult(type='optimization', record_id=18439665, cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSNA-N'), OptimizationResult(type='optimization', record_id=18439666, cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSNA-N'), OptimizationResult(type='optimization', record_id=18439667, cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSNA-N'), OptimizationResult(type='optimization', record_id=18439668, cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSNA-N'), OptimizationResult(type='optimization', record_id=18439669, cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSNA-N'), OptimizationResult(type='optimization', record_id=18439670, cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSNA-N'), OptimizationResult(type='optimization', record_id=18439671, cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSNA-N'), OptimizationResult(type='optimization', record_id=18439672, cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSNA-N'), OptimizationResult(type='optimization', record_id=18439673, cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSNA-N'), OptimizationResult(type='optimization', record_id=18439674, cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSNA-N'), OptimizationResult(type='optimization', record_id=18439675, cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSNA-N'), OptimizationResult(type='optimization', record_id=18439676, cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSNA-N'), OptimizationResult(type='optimization', record_id=18439677, cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSNA-N'), OptimizationResult(type='optimization', record_id=18439678, cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSNA-N'), OptimizationResult(type='optimization', record_id=18439679, cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSNA-N'), OptimizationResult(type='optimization', record_id=18439680, cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSNA-N'), OptimizationResult(type='optimization', record_id=18439681, cmiles='[H:18][c:1]1[c:2]([n:13][n:14]([n:12]1)[C:11]([H:33])([H:34])[C:3](=[O:16])[N:15]2[C:6]([C@@:7]([C@:8]([C:4]([C:5]2([H:22])[H:23])([H:20])[H:21])([C:10]([H:30])([H:31])[H:32])[O:17][H:35])([H:26])[C:9]([H:27])([H:28])[H:29])([H:24])[H:25])[H:19]', inchi_key='OKOJHSUNKDCUHX-MWLCHTKSNA-N'), OptimizationResult(type='optimization', record_id=18439682, cmiles='[H:15][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[O:10][C:8]([F:11])([F:12])[F:13])[H:17])[C:7]([H:18])([H:19])[O:9][H:20])[Cl:14])[H:16]', inchi_key='RLHLFOJWVMTCMC-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439683, cmiles='[H:15][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[O:10][C:8]([F:11])([F:12])[F:13])[H:17])[C:7]([H:18])([H:19])[O:9][H:20])[Cl:14])[H:16]', inchi_key='RLHLFOJWVMTCMC-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439684, cmiles='[H:15][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[O:10][C:8]([F:11])([F:12])[F:13])[H:17])[C:7]([H:18])([H:19])[O:9][H:20])[Cl:14])[H:16]', inchi_key='RLHLFOJWVMTCMC-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439685, cmiles='[H:15][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[O:10][C:8]([F:11])([F:12])[F:13])[H:17])[C:7]([H:18])([H:19])[O:9][H:20])[Cl:14])[H:16]', inchi_key='RLHLFOJWVMTCMC-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439686, cmiles='[H:11][c:1]1[c:2]([c:3]([n:7][c:4]([n:6]1)[Cl:10])[Cl:9])[C:5]([H:12])([H:13])[O:8][H:14]', inchi_key='YFWAJBZGZRKMJQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439687, cmiles='[H:14][c:1]1[c:3]([c:5]([c:4]([c:2]([c:6]1[S:13][H:23])[H:15])[F:11])[F:12])[O:10][C:9]([H:21])([H:22])[C:8]([H:19])([H:20])[C:7]([H:16])([H:17])[H:18]', inchi_key='UMMAPFJGAZWCCK-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439688, cmiles='[H:14][c:1]1[c:3]([c:5]([c:4]([c:2]([c:6]1[S:13][H:23])[H:15])[F:11])[F:12])[O:10][C:9]([H:21])([H:22])[C:8]([H:19])([H:20])[C:7]([H:16])([H:17])[H:18]', inchi_key='UMMAPFJGAZWCCK-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439689, cmiles='[H:14][c:1]1[c:3]([c:5]([c:4]([c:2]([c:6]1[S:13][H:23])[H:15])[F:11])[F:12])[O:10][C:9]([H:21])([H:22])[C:8]([H:19])([H:20])[C:7]([H:16])([H:17])[H:18]', inchi_key='UMMAPFJGAZWCCK-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439690, cmiles='[H:14][c:1]1[c:3]([c:5]([c:4]([c:2]([c:6]1[S:13][H:23])[H:15])[F:11])[F:12])[O:10][C:9]([H:21])([H:22])[C:8]([H:19])([H:20])[C:7]([H:16])([H:17])[H:18]', inchi_key='UMMAPFJGAZWCCK-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439691, cmiles='[H:13][c:1]1[c:2]([c:5]([c:6]([c:3]([c:4]1[C:7]([H:16])([H:17])[H:18])[H:15])[S:12][H:26])[O:11][C:10]([H:24])([H:25])[C:9]([H:22])([H:23])[C:8]([H:19])([H:20])[H:21])[H:14]', inchi_key='VPVIWQWKOBLDIB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439692, cmiles='[H:13][c:1]1[c:2]([c:5]([c:6]([c:3]([c:4]1[C:7]([H:16])([H:17])[H:18])[H:15])[S:12][H:26])[O:11][C:10]([H:24])([H:25])[C:9]([H:22])([H:23])[C:8]([H:19])([H:20])[H:21])[H:14]', inchi_key='VPVIWQWKOBLDIB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439693, cmiles='[H:13][c:1]1[c:2]([c:5]([c:6]([c:3]([c:4]1[C:7]([H:16])([H:17])[H:18])[H:15])[S:12][H:26])[O:11][C:10]([H:24])([H:25])[C:9]([H:22])([H:23])[C:8]([H:19])([H:20])[H:21])[H:14]', inchi_key='VPVIWQWKOBLDIB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439694, cmiles='[H:13][c:1]1[c:2]([c:5]([c:6]([c:3]([c:4]1[C:7]([H:16])([H:17])[H:18])[H:15])[S:12][H:26])[O:11][C:10]([H:24])([H:25])[C:9]([H:22])([H:23])[C:8]([H:19])([H:20])[H:21])[H:14]', inchi_key='VPVIWQWKOBLDIB-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439695, cmiles='[H:24][c:1]1[c:3]([c:7]([c:4]([c:2]([c:6]1[C:13]([H:29])([H:30])[H:31])[H:25])[H:27])[n:20]2[c:9]([c:5]([c:8]([n:16]2)[C:14]([H:32])([H:33])[H:34])/[C:12](=[N:19]/[n:21]3[c:10]([n:17][n:18][c:11]3[S:22][H:38])[C:15]([H:35])([H:36])[H:37])/[H:28])[Cl:23])[H:26]', inchi_key='JEOLTHPUTVBPRV-GXBIOTHZNA-N'), OptimizationResult(type='optimization', record_id=18439696, cmiles='[H:24][c:1]1[c:3]([c:7]([c:4]([c:2]([c:6]1[C:13]([H:29])([H:30])[H:31])[H:25])[H:27])[n:20]2[c:9]([c:5]([c:8]([n:16]2)[C:14]([H:32])([H:33])[H:34])/[C:12](=[N:19]/[n:21]3[c:10]([n:17][n:18][c:11]3[S:22][H:38])[C:15]([H:35])([H:36])[H:37])/[H:28])[Cl:23])[H:26]', inchi_key='JEOLTHPUTVBPRV-GXBIOTHZNA-N'), OptimizationResult(type='optimization', record_id=18439697, cmiles='[H:24][c:1]1[c:3]([c:7]([c:4]([c:2]([c:6]1[C:13]([H:29])([H:30])[H:31])[H:25])[H:27])[n:20]2[c:9]([c:5]([c:8]([n:16]2)[C:14]([H:32])([H:33])[H:34])/[C:12](=[N:19]/[n:21]3[c:10]([n:17][n:18][c:11]3[S:22][H:38])[C:15]([H:35])([H:36])[H:37])/[H:28])[Cl:23])[H:26]', inchi_key='JEOLTHPUTVBPRV-GXBIOTHZNA-N'), OptimizationResult(type='optimization', record_id=18439698, cmiles='[H:24][c:1]1[c:3]([c:7]([c:4]([c:2]([c:6]1[C:13]([H:29])([H:30])[H:31])[H:25])[H:27])[n:20]2[c:9]([c:5]([c:8]([n:16]2)[C:14]([H:32])([H:33])[H:34])/[C:12](=[N:19]/[n:21]3[c:10]([n:17][n:18][c:11]3[S:22][H:38])[C:15]([H:35])([H:36])[H:37])/[H:28])[Cl:23])[H:26]', inchi_key='JEOLTHPUTVBPRV-GXBIOTHZNA-N'), OptimizationResult(type='optimization', record_id=18439699, cmiles='[H:24][c:1]1[c:3]([c:7]([c:4]([c:2]([c:6]1[C:13]([H:29])([H:30])[H:31])[H:25])[H:27])[n:20]2[c:9]([c:5]([c:8]([n:16]2)[C:14]([H:32])([H:33])[H:34])/[C:12](=[N:19]/[n:21]3[c:10]([n:17][n:18][c:11]3[S:22][H:38])[C:15]([H:35])([H:36])[H:37])/[H:28])[Cl:23])[H:26]', inchi_key='JEOLTHPUTVBPRV-GXBIOTHZNA-N'), OptimizationResult(type='optimization', record_id=18439700, cmiles='[H:24][c:1]1[c:3]([c:7]([c:4]([c:2]([c:6]1[C:13]([H:29])([H:30])[H:31])[H:25])[H:27])[n:20]2[c:9]([c:5]([c:8]([n:16]2)[C:14]([H:32])([H:33])[H:34])/[C:12](=[N:19]/[n:21]3[c:10]([n:17][n:18][c:11]3[S:22][H:38])[C:15]([H:35])([H:36])[H:37])/[H:28])[Cl:23])[H:26]', inchi_key='JEOLTHPUTVBPRV-GXBIOTHZNA-N'), OptimizationResult(type='optimization', record_id=18439701, cmiles='[H:24][c:1]1[c:3]([c:7]([c:4]([c:2]([c:6]1[C:13]([H:29])([H:30])[H:31])[H:25])[H:27])[n:20]2[c:9]([c:5]([c:8]([n:16]2)[C:14]([H:32])([H:33])[H:34])/[C:12](=[N:19]/[n:21]3[c:10]([n:17][n:18][c:11]3[S:22][H:38])[C:15]([H:35])([H:36])[H:37])/[H:28])[Cl:23])[H:26]', inchi_key='JEOLTHPUTVBPRV-GXBIOTHZNA-N'), OptimizationResult(type='optimization', record_id=18439702, cmiles='[H:24][c:1]1[c:3]([c:7]([c:4]([c:2]([c:6]1[C:13]([H:29])([H:30])[H:31])[H:25])[H:27])[n:20]2[c:9]([c:5]([c:8]([n:16]2)[C:14]([H:32])([H:33])[H:34])/[C:12](=[N:19]/[n:21]3[c:10]([n:17][n:18][c:11]3[S:22][H:38])[C:15]([H:35])([H:36])[H:37])/[H:28])[Cl:23])[H:26]', inchi_key='JEOLTHPUTVBPRV-GXBIOTHZNA-N'), OptimizationResult(type='optimization', record_id=18439703, cmiles='[H:18][c:1]1[c:2]([c:5]([c:7]([c:6]([c:3]1[H:20])[Cl:16])[Cl:17])/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[H:19]', inchi_key='UPOQDORCXQJTDF-PVQBXLHCNA-N'), OptimizationResult(type='optimization', record_id=18439704, cmiles='[H:18][c:1]1[c:2]([c:5]([c:7]([c:6]([c:3]1[H:20])[Cl:16])[Cl:17])/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[H:19]', inchi_key='UPOQDORCXQJTDF-PVQBXLHCNA-N'), OptimizationResult(type='optimization', record_id=18439705, cmiles='[H:18][c:1]1[c:2]([c:5]([c:7]([c:6]([c:3]1[H:20])[Cl:16])[Cl:17])/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[H:19]', inchi_key='UPOQDORCXQJTDF-PVQBXLHCNA-N'), OptimizationResult(type='optimization', record_id=18439706, cmiles='[H:18][c:1]1[c:2]([c:5]([c:7]([c:6]([c:3]1[H:20])[Cl:16])[Cl:17])/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[H:19]', inchi_key='UPOQDORCXQJTDF-PVQBXLHCNA-N'), OptimizationResult(type='optimization', record_id=18439707, cmiles='[H:18][c:1]1[c:2]([c:5]([c:7]([c:6]([c:3]1[H:20])[Cl:16])[Cl:17])/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[H:19]', inchi_key='UPOQDORCXQJTDF-PVQBXLHCNA-N'), OptimizationResult(type='optimization', record_id=18439708, cmiles='[H:18][c:1]1[c:2]([c:5]([c:7]([c:6]([c:3]1[H:20])[Cl:16])[Cl:17])/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[H:19]', inchi_key='UPOQDORCXQJTDF-PVQBXLHCNA-N'), OptimizationResult(type='optimization', record_id=18439709, cmiles='[H:18][c:1]1[c:2]([c:5]([c:7]([c:6]([c:3]1[H:20])[Cl:16])[Cl:17])/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[H:19]', inchi_key='UPOQDORCXQJTDF-PVQBXLHCNA-N'), OptimizationResult(type='optimization', record_id=18439710, cmiles='[H:18][c:1]1[c:2]([c:5]([c:7]([c:6]([c:3]1[H:20])[Cl:16])[Cl:17])/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[H:19]', inchi_key='UPOQDORCXQJTDF-PVQBXLHCNA-N'), OptimizationResult(type='optimization', record_id=18439711, cmiles='[H:18][c:1]1[c:2]([c:5]([c:7]([c:6]([c:3]1[H:20])[Cl:16])[Cl:17])/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[H:19]', inchi_key='UPOQDORCXQJTDF-PVQBXLHCNA-N'), OptimizationResult(type='optimization', record_id=18439712, cmiles='[H:18][c:1]1[c:2]([c:5]([c:7]([c:6]([c:3]1[H:20])[Cl:16])[Cl:17])/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[H:19]', inchi_key='UPOQDORCXQJTDF-PVQBXLHCNA-N'), OptimizationResult(type='optimization', record_id=18439713, cmiles='[H:18][c:1]1[c:2]([c:5]([c:7]([c:6]([c:3]1[H:20])[Cl:16])[Cl:17])/[C:9](=[N:12]/[N:15]([H:25])[c:8]2[n:11][n:10][c:4]([n:13]2[N:14]([H:23])[H:24])[H:21])/[H:22])[H:19]', inchi_key='UPOQDORCXQJTDF-PVQBXLHCNA-N'), OptimizationResult(type='optimization', record_id=18439714, cmiles='[H:21][c:1]1[c:2]([c:4]([c:7]([c:5]([c:3]1[H:23])[H:25])/[N:14]=[N:15]\\\\[c:8]2[c:10]3[n:16]([c:9]([c:6]([c:11](=[O:19])[n:18]3[n:17]([c:12]2=[O:20])[H:31])[H:26])[C:13]([H:27])([H:28])[H:29])[H:30])[H:24])[H:22]', inchi_key='DELDPUNTSBPABY-KUUFJNHRNA-N'), OptimizationResult(type='optimization', record_id=18439715, cmiles='[H:21][c:1]1[c:2]([c:4]([c:7]([c:5]([c:3]1[H:23])[H:25])/[N:14]=[N:15]\\\\[c:8]2[c:10]3[n:16]([c:9]([c:6]([c:11](=[O:19])[n:18]3[n:17]([c:12]2=[O:20])[H:31])[H:26])[C:13]([H:27])([H:28])[H:29])[H:30])[H:24])[H:22]', inchi_key='DELDPUNTSBPABY-KUUFJNHRNA-N'), OptimizationResult(type='optimization', record_id=18439716, cmiles='[H:14][c:1]1[c:2]([c:4]([n:10][c:5]([c:3]1[H:16])[Cl:13])[C:9]2([C:7]([C:8]2([H:19])[H:20])([H:17])[H:18])[C:6](=[O:11])[O:12][H:21])[H:15]', inchi_key='WUAGPRSQTJSTRA-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18439717, cmiles='[H:14][c:1]1[c:2]([c:4]([n:10][c:5]([c:3]1[H:16])[Cl:13])[C:9]2([C:7]([C:8]2([H:19])[H:20])([H:17])[H:18])[C:6](=[O:11])[O:12][H:21])[H:15]', inchi_key='WUAGPRSQTJSTRA-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18439718, cmiles='[H:14][c:1]1[c:2]([c:4]([n:10][c:5]([c:3]1[H:16])[Cl:13])[C:9]2([C:7]([C:8]2([H:19])[H:20])([H:17])[H:18])[C:6](=[O:11])[O:12][H:21])[H:15]', inchi_key='WUAGPRSQTJSTRA-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18439719, cmiles='[H:14][c:1]1[c:2]([c:4]([n:10][c:5]([c:3]1[H:16])[Cl:13])[C:9]2([C:7]([C:8]2([H:19])[H:20])([H:17])[H:18])[C:6](=[O:11])[O:12][H:21])[H:15]', inchi_key='WUAGPRSQTJSTRA-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18439720, cmiles='[H:14][c:1]1[c:2]([c:4]([n:10][c:5]([c:3]1[H:16])[Cl:13])[C:9]2([C:7]([C:8]2([H:19])[H:20])([H:17])[H:18])[C:6](=[O:11])[O:12][H:21])[H:15]', inchi_key='WUAGPRSQTJSTRA-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18439721, cmiles='[H:14][c:1]1[c:2]([c:4]([n:10][c:5]([c:3]1[H:16])[Cl:13])[C:9]2([C:7]([C:8]2([H:19])[H:20])([H:17])[H:18])[C:6](=[O:11])[O:12][H:21])[H:15]', inchi_key='WUAGPRSQTJSTRA-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18439722, cmiles='[H:14][c:1]1[c:2]([c:4]([n:10][c:5]([c:3]1[H:16])[Cl:13])[C:9]2([C:7]([C:8]2([H:19])[H:20])([H:17])[H:18])[C:6](=[O:11])[O:12][H:21])[H:15]', inchi_key='WUAGPRSQTJSTRA-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18439723, cmiles='[H:14][c:1]1[c:2]([c:4]([n:10][c:5]([c:3]1[H:16])[Cl:13])[C:9]2([C:7]([C:8]2([H:19])[H:20])([H:17])[H:18])[C:6](=[O:11])[O:12][H:21])[H:15]', inchi_key='WUAGPRSQTJSTRA-XWKXFZRBNA-N'), OptimizationResult(type='optimization', record_id=18439724, cmiles='[H:14][c:2]1[c:3]([c:7]([c:6]([c:4]([c:5]1[N:8]=[C:1]=[O:11])[H:16])[N+:9](=[O:12])[O-:10])[F:13])[H:15]', inchi_key='KCHOHFPMTUPOJU-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439725, cmiles='[H:21][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:23])[c:7]([c:5]([n:18]2[H:30])[H:25])/[C:12](=[N:17]/[N:19]([H:31])[c:11]3[n:15][c:10]([c:9]([n:14][n:16]3)[C:13]([H:27])([H:28])[H:29])[O:20][H:32])/[H:26])[H:24])[H:22]', inchi_key='CKMGHRJDEKTUAC-PBYJHAPZNA-N'), OptimizationResult(type='optimization', record_id=18439726, cmiles='[H:21][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:23])[c:7]([c:5]([n:18]2[H:30])[H:25])/[C:12](=[N:17]/[N:19]([H:31])[c:11]3[n:15][c:10]([c:9]([n:14][n:16]3)[C:13]([H:27])([H:28])[H:29])[O:20][H:32])/[H:26])[H:24])[H:22]', inchi_key='CKMGHRJDEKTUAC-PBYJHAPZNA-N'), OptimizationResult(type='optimization', record_id=18439727, cmiles='[H:21][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:23])[c:7]([c:5]([n:18]2[H:30])[H:25])/[C:12](=[N:17]/[N:19]([H:31])[c:11]3[n:15][c:10]([c:9]([n:14][n:16]3)[C:13]([H:27])([H:28])[H:29])[O:20][H:32])/[H:26])[H:24])[H:22]', inchi_key='CKMGHRJDEKTUAC-PBYJHAPZNA-N'), OptimizationResult(type='optimization', record_id=18439728, cmiles='[H:21][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:23])[c:7]([c:5]([n:18]2[H:30])[H:25])/[C:12](=[N:17]/[N:19]([H:31])[c:11]3[n:15][c:10]([c:9]([n:14][n:16]3)[C:13]([H:27])([H:28])[H:29])[O:20][H:32])/[H:26])[H:24])[H:22]', inchi_key='CKMGHRJDEKTUAC-PBYJHAPZNA-N'), OptimizationResult(type='optimization', record_id=18439729, cmiles='[H:21][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:23])[c:7]([c:5]([n:18]2[H:30])[H:25])/[C:12](=[N:17]/[N:19]([H:31])[c:11]3[n:15][c:10]([c:9]([n:14][n:16]3)[C:13]([H:27])([H:28])[H:29])[O:20][H:32])/[H:26])[H:24])[H:22]', inchi_key='CKMGHRJDEKTUAC-PBYJHAPZNA-N'), OptimizationResult(type='optimization', record_id=18439730, cmiles='[H:21][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:23])[c:7]([c:5]([n:18]2[H:30])[H:25])/[C:12](=[N:17]/[N:19]([H:31])[c:11]3[n:15][c:10]([c:9]([n:14][n:16]3)[C:13]([H:27])([H:28])[H:29])[O:20][H:32])/[H:26])[H:24])[H:22]', inchi_key='CKMGHRJDEKTUAC-PBYJHAPZNA-N'), OptimizationResult(type='optimization', record_id=18439738, cmiles='[H:18][c:1]1[c:2]([c:8]([n:12][c:11]([c:7]1[H:24])[O:15][S:17](=[O:13])(=[O:14])[c:10]2[c:5]([c:3]([c:9]([c:4]([c:6]2[H:23])[H:21])[F:16])[H:20])[H:22])[H:25])[H:19]', inchi_key='NSBPBHQYFQBKAQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439731, cmiles='[H:21][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:23])[c:7]([c:5]([n:18]2[H:30])[H:25])/[C:12](=[N:17]/[N:19]([H:31])[c:11]3[n:15][c:10]([c:9]([n:14][n:16]3)[C:13]([H:27])([H:28])[H:29])[O:20][H:32])/[H:26])[H:24])[H:22]', inchi_key='CKMGHRJDEKTUAC-PBYJHAPZNA-N'), OptimizationResult(type='optimization', record_id=18439732, cmiles='[H:21][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:23])[c:7]([c:5]([n:18]2[H:30])[H:25])/[C:12](=[N:17]/[N:19]([H:31])[c:11]3[n:15][c:10]([c:9]([n:14][n:16]3)[C:13]([H:27])([H:28])[H:29])[O:20][H:32])/[H:26])[H:24])[H:22]', inchi_key='CKMGHRJDEKTUAC-PBYJHAPZNA-N'), OptimizationResult(type='optimization', record_id=18439733, cmiles='[H:21][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:23])[c:7]([c:5]([n:18]2[H:30])[H:25])/[C:12](=[N:17]/[N:19]([H:31])[c:11]3[n:15][c:10]([c:9]([n:14][n:16]3)[C:13]([H:27])([H:28])[H:29])[O:20][H:32])/[H:26])[H:24])[H:22]', inchi_key='CKMGHRJDEKTUAC-PBYJHAPZNA-N'), OptimizationResult(type='optimization', record_id=18439734, cmiles='[H:21][c:1]1[c:2]([c:4]([c:8]2[c:6]([c:3]1[H:23])[c:7]([c:5]([n:18]2[H:30])[H:25])/[C:12](=[N:17]/[N:19]([H:31])[c:11]3[n:15][c:10]([c:9]([n:14][n:16]3)[C:13]([H:27])([H:28])[H:29])[O:20][H:32])/[H:26])[H:24])[H:22]', inchi_key='CKMGHRJDEKTUAC-PBYJHAPZNA-N'), OptimizationResult(type='optimization', record_id=18439735, cmiles='[H:18][c:1]1[c:2]([c:8]([n:12][c:11]([c:7]1[H:24])[O:15][S:17](=[O:13])(=[O:14])[c:10]2[c:5]([c:3]([c:9]([c:4]([c:6]2[H:23])[H:21])[F:16])[H:20])[H:22])[H:25])[H:19]', inchi_key='NSBPBHQYFQBKAQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439736, cmiles='[H:18][c:1]1[c:2]([c:8]([n:12][c:11]([c:7]1[H:24])[O:15][S:17](=[O:13])(=[O:14])[c:10]2[c:5]([c:3]([c:9]([c:4]([c:6]2[H:23])[H:21])[F:16])[H:20])[H:22])[H:25])[H:19]', inchi_key='NSBPBHQYFQBKAQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439737, cmiles='[H:18][c:1]1[c:2]([c:8]([n:12][c:11]([c:7]1[H:24])[O:15][S:17](=[O:13])(=[O:14])[c:10]2[c:5]([c:3]([c:9]([c:4]([c:6]2[H:23])[H:21])[F:16])[H:20])[H:22])[H:25])[H:19]', inchi_key='NSBPBHQYFQBKAQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439783, cmiles='[H:18][c:1]1[c:2]([c:8]([n:12][c:11]([c:7]1[H:24])[O:15][S:17](=[O:13])(=[O:14])[c:10]2[c:5]([c:3]([c:9]([c:4]([c:6]2[H:23])[H:21])[F:16])[H:20])[H:22])[H:25])[H:19]', inchi_key='NSBPBHQYFQBKAQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439784, cmiles='[H:18][c:1]1[c:2]([c:8]([n:12][c:11]([c:7]1[H:24])[O:15][S:17](=[O:13])(=[O:14])[c:10]2[c:5]([c:3]([c:9]([c:4]([c:6]2[H:23])[H:21])[F:16])[H:20])[H:22])[H:25])[H:19]', inchi_key='NSBPBHQYFQBKAQ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439785, cmiles='[H:11][C:4]([H:12])([H:13])[c:2]1[c:1]([c:3]([s:9][n:5]1)[Br:10])[N+:6](=[O:8])[O-:7]', inchi_key='LISJYXUDWOEKBJ-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439786, cmiles='[H:12][C:4](=[C:5]([H:14])[C:7]([H:18])([H:19])[n:9]1[c:3]([c:1]([c:2]([n:8]1)[C:6]([H:15])([H:16])[H:17])[N:10]([H:20])[H:21])[Cl:11])[H:13]', inchi_key='WMYOEDYDCVPGKT-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439798, cmiles='[H:12][C:4](=[C:5]([H:14])[C:7]([H:18])([H:19])[n:9]1[c:3]([c:1]([c:2]([n:8]1)[C:6]([H:15])([H:16])[H:17])[N:10]([H:20])[H:21])[Cl:11])[H:13]', inchi_key='WMYOEDYDCVPGKT-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439799, cmiles='[H:9][C:1]1=[N:5][C:3](=[S:8])[C:4]([N:6]=[C:2]1[F:7])([H:10])[H:11]', inchi_key='UTPALHVSXHPGJE-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439800, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18439801, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18439802, cmiles='[H:11][C:1](=[C:2]([C:3](=[O:4])[O:6][H:13])[O:9][P:10](=[O:5])([O:7][H:14])[O:8][H:15])[H:12]', inchi_key='DTBNBXWJWCWCIK-HPEAKAIJNA-N'), OptimizationResult(type='optimization', record_id=18439911, cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439912, cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439913, cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439914, cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439915, cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439916, cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439917, cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439918, cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439919, cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439920, cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439921, cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439922, cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439923, cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439924, cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439925, cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439926, cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439927, cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439928, cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439929, cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439930, cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439931, cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439932, cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439933, cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439934, cmiles='[H:18][c:1]1[c:2]([c:5]([c:4]([c:6]([c:3]1[H:20])[F:15])[H:21])[C:12]([H:30])([H:31])[C:7](=[O:14])[N:13]2[C:8]([C:10]([S:16][S:17][C:11]([C:9]2([H:24])[H:25])([H:28])[H:29])([H:26])[H:27])([H:22])[H:23])[H:19]', inchi_key='JCRAXNWKYNRKJI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439935, cmiles='[H:12][c:2]1[c:3]([c:5]([c:7]([c:6]([c:4]1[H:14])[H:16])/[N:10]=[C:8](/[H:17])\\\\[N:11]([H:18])[C:1]#[N:9])[H:15])[H:13]', inchi_key='GDTFNMGXZLJVEN-YZAUIAIMNA-N'), OptimizationResult(type='optimization', record_id=18439936, cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18439937, cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18439938, cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18439939, cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18439940, cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18439941, cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18439942, cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18439943, cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18439944, cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18439945, cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18439946, cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18439947, cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18439948, cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18439949, cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18439950, cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18439951, cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18439952, cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18439953, cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18439954, cmiles='[H:22][C:1]#[C:2][c:11]1[c:6]([c:5]([c:9]([c:14]([c:10]1[H:30])[N:20]([H:37])[C:15](=[O:21])[N:19]2[C:17]([c:13]3[c:8]([c:4]([c:3]([c:7]([c:12]3[C:16]([C:18]2([H:35])[H:36])([H:31])[H:32])[H:27])[H:23])[H:24])[H:28])([H:33])[H:34])[H:29])[H:25])[H:26]', inchi_key='IOMLSNUWLIBUNW-LILDFLRNNA-N'), OptimizationResult(type='optimization', record_id=18439955, cmiles='[H:19][C:1]#[C:2][c:11]1[c:5]([c:3]([c:8]([c:14]([c:9]1[H:26])[N:17]([H:31])[C:15](=[O:18])[c:12]2[c:6]([c:4]([c:7]([c:13]([c:10]2[H:27])[C:16]([H:28])([H:29])[H:30])[H:24])[H:21])[H:23])[H:25])[H:20])[H:22]', inchi_key='AGDCGNUUNHQDOD-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18439956, cmiles='[H:19][C:1]#[C:2][c:11]1[c:5]([c:3]([c:8]([c:14]([c:9]1[H:26])[N:17]([H:31])[C:15](=[O:18])[c:12]2[c:6]([c:4]([c:7]([c:13]([c:10]2[H:27])[C:16]([H:28])([H:29])[H:30])[H:24])[H:21])[H:23])[H:25])[H:20])[H:22]', inchi_key='AGDCGNUUNHQDOD-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18439976, cmiles='[H:13][C:3]1([C:1](=[O:8])[N:5]=[C:2]([N:6]1[C:4]([H:15])([H:16])[H:17])[N:7]([H:18])[P:10](=[O:9])([Cl:11])[Cl:12])[H:14]', inchi_key='LLAFVXRGNOJWJX-FZOZFQFYNA-N'), OptimizationResult(type='optimization', record_id=18439969, cmiles='[H:19][C:1]#[C:2][c:11]1[c:5]([c:3]([c:8]([c:14]([c:9]1[H:26])[N:17]([H:31])[C:15](=[O:18])[c:12]2[c:6]([c:4]([c:7]([c:13]([c:10]2[H:27])[C:16]([H:28])([H:29])[H:30])[H:24])[H:21])[H:23])[H:25])[H:20])[H:22]', inchi_key='AGDCGNUUNHQDOD-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18439970, cmiles='[H:19][C:1]#[C:2][c:11]1[c:5]([c:3]([c:8]([c:14]([c:9]1[H:26])[N:17]([H:31])[C:15](=[O:18])[c:12]2[c:6]([c:4]([c:7]([c:13]([c:10]2[H:27])[C:16]([H:28])([H:29])[H:30])[H:24])[H:21])[H:23])[H:25])[H:20])[H:22]', inchi_key='AGDCGNUUNHQDOD-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18439971, cmiles='[H:19][C:1]#[C:2][c:11]1[c:5]([c:3]([c:8]([c:14]([c:9]1[H:26])[N:17]([H:31])[C:15](=[O:18])[c:12]2[c:6]([c:4]([c:7]([c:13]([c:10]2[H:27])[C:16]([H:28])([H:29])[H:30])[H:24])[H:21])[H:23])[H:25])[H:20])[H:22]', inchi_key='AGDCGNUUNHQDOD-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18439972, cmiles='[H:19][C:1]#[C:2][c:11]1[c:5]([c:3]([c:8]([c:14]([c:9]1[H:26])[N:17]([H:31])[C:15](=[O:18])[c:12]2[c:6]([c:4]([c:7]([c:13]([c:10]2[H:27])[C:16]([H:28])([H:29])[H:30])[H:24])[H:21])[H:23])[H:25])[H:20])[H:22]', inchi_key='AGDCGNUUNHQDOD-HCKMINDGNA-N'), OptimizationResult(type='optimization', record_id=18439973, cmiles='[H:16][c:2]1[c:3]([c:7]([c:4]([c:6]([c:5]1[C:1]#[N:10])[O:13][C:9]([H:22])([H:23])[C:8]([H:19])([H:20])[H:21])[H:18])[S:14](=[O:11])(=[O:12])[Cl:15])[H:17]', inchi_key='XIZRNNXWVXSAOI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439974, cmiles='[H:16][c:2]1[c:3]([c:7]([c:4]([c:6]([c:5]1[C:1]#[N:10])[O:13][C:9]([H:22])([H:23])[C:8]([H:19])([H:20])[H:21])[H:18])[S:14](=[O:11])(=[O:12])[Cl:15])[H:17]', inchi_key='XIZRNNXWVXSAOI-UHFFFAOYNA-N'), OptimizationResult(type='optimization', record_id=18439975, cmiles='[H:13][C:3]1([C:1](=[O:8])[N:5]=[C:2]([N:6]1[C:4]([H:15])([H:16])[H:17])[N:7]([H:18])[P:10](=[O:9])([Cl:11])[Cl:12])[H:14]', inchi_key='LLAFVXRGNOJWJX-FZOZFQFYNA-N'), OptimizationResult(type='optimization', record_id=18439977, cmiles='[H:13][C:3]1([C:1](=[O:8])[N:5]=[C:2]([N:6]1[C:4]([H:15])([H:16])[H:17])[N:7]([H:18])[P:10](=[O:9])([Cl:11])[Cl:12])[H:14]', inchi_key='LLAFVXRGNOJWJX-FZOZFQFYNA-N'), OptimizationResult(type='optimization', record_id=18439978, cmiles='[H:13][C:3]1([C:1](=[O:8])[N:5]=[C:2]([N:6]1[C:4]([H:15])([H:16])[H:17])[N:7]([H:18])[P:10](=[O:9])([Cl:11])[Cl:12])[H:14]', inchi_key='LLAFVXRGNOJWJX-FZOZFQFYNA-N')]} provenance={} type='OptimizationResultCollection'\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "entries={'https://api.qcarchive.molssi.org:443/': [TorsionDriveResult(type='torsion', record_id=21272379, cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:9]2=[C:7]([C:8](=[N:10][N:11]2[H:19])[H:18])[H:17])[H:15])[H:13]', inchi_key='OEDUIFSDODUDRK-WXRBYKJCNA-N'), TorsionDriveResult(type='torsion', record_id=21272436, cmiles='[H:13][c:1]1[c:2]([c:5]([c:10]([c:6]([c:3]1[H:15])[H:18])[c:11]2[c:7]([c:4]([c:8]([n:12][c:9]2[H:21])[H:20])[H:16])[H:19])[H:17])[H:14]', inchi_key='HJKGBRPNSJADMB-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272437, cmiles='[H:13][c:1]1[c:2]([c:5]([c:9]([c:6]([c:3]1[H:15])[H:18])[c:10]2[c:7]([c:4]([c:8]([n:11][n:12]2)[H:20])[H:16])[H:19])[H:17])[H:14]', inchi_key='XWSSUYOEOWLFEI-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272380, cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:7]2=[N:8][N:9]=[N:10][N:11]2[H:17])[H:15])[H:13]', inchi_key='MARUHZGHZWCEQU-FZOZFQFYNA-N'), TorsionDriveResult(type='torsion', record_id=21272389, cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:9]2=[N:10][O:11][C:8](=[C:7]2[H:17])[H:18])[H:15])[H:13]', inchi_key='ZBRDJMFLJXFIGJ-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272391, cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[N:11]2[C:8](=[C:7]([N:10]=[C:9]2[H:19])[H:17])[H:18])[H:15])[H:13]', inchi_key='SEULWJSKCVACTH-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272401, cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:10]2=[C:9]([O:11][C:8](=[C:7]2[H:17])[H:18])[H:19])[H:15])[H:13]', inchi_key='BNANPEQZOWHZKY-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272359, cmiles='[H:12][c:1]1[c:2]([n:9][c:4]([n:10][c:3]1[H:14])[C:8]2=[C:6]([C:5](=[C:7]([N:11]2[H:18])[H:17])[H:15])[H:16])[H:13]', inchi_key='BAJCRPRPWGNRKM-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272428, cmiles='[H:13][C:1]1=[C:2]([C:9](=[O:11])[N:10]([C:7](=[C:4]1[H:16])[C:8]2=[C:5]([C:3](=[C:6]([S:12]2)[H:18])[H:15])[H:17])[H:19])[H:14]', inchi_key='OYXVCXRBUVWISS-KZFATGLANA-N'), TorsionDriveResult(type='torsion', record_id=21272432, cmiles='[H:13][C:1]1=[C:2]([C:9](=[O:11])[N:10]([C:8](=[C:3]1[H:15])[C:7]2=[C:6]([O:12][C:5](=[C:4]2[H:16])[H:17])[H:18])[H:19])[H:14]', inchi_key='KCBAOFOKUAYWRY-KZFATGLANA-N'), TorsionDriveResult(type='torsion', record_id=21272429, cmiles='[H:13][C:1]1=[C:2]([C:9](=[O:12])[N:11]([C:8](=[C:4]1[H:16])[C:7]2=[C:5]([C:3](=[C:6]([N:10]2[H:19])[H:18])[H:15])[H:17])[H:20])[H:14]', inchi_key='OEXWTBSLUTZTHL-WXRBYKJCNA-N'), TorsionDriveResult(type='torsion', record_id=21272430, cmiles='[H:13][c:1]1[c:2]([c:4]([c:10]([c:5]([c:3]1[H:15])[H:17])[c:11]2[c:6]([c:8]([n:12][c:9]([c:7]2[H:19])[H:21])[H:20])[H:18])[H:16])[H:14]', inchi_key='JVZRCNQLWOELDU-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272431, cmiles='[H:13][c:1]1[c:2]([c:4]([c:9]([c:5]([c:3]1[H:15])[H:17])[c:10]2[c:6]([n:11][c:8]([n:12][c:7]2[H:19])[H:20])[H:18])[H:16])[H:14]', inchi_key='LVXOXXGCJHYEOS-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272363, cmiles='[H:12][c:1]1[c:2]([n:9][c:4]([n:10][c:3]1[H:14])[C:8]2=[C:7]([S:11][C:6](=[C:5]2[H:15])[H:16])[H:17])[H:13]', inchi_key='JSZNHWCHEOFXAY-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272422, cmiles='[H:13][C:1]1=[C:2]([C:9](=[O:11])[N:10]([C:7](=[C:4]1[H:16])[C:8]2=[C:5]([C:3](=[C:6]([O:12]2)[H:18])[H:15])[H:17])[H:19])[H:14]', inchi_key='GODUVOSSXJHPKL-KZFATGLANA-N'), TorsionDriveResult(type='torsion', record_id=21272435, cmiles='[H:12][c:1]1[c:2]([n:9][c:4]([n:10][c:3]1[H:14])[N:11]2[C:7](=[C:5]([C:6](=[C:8]2[H:18])[H:16])[H:15])[H:17])[H:13]', inchi_key='MPAYSRXXGJTDIM-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272356, cmiles='[H:12][c:1]1[c:2]([n:9][c:4]([n:10][c:3]1[H:14])[C:8]2=[C:7]([O:11][C:6](=[C:5]2[H:15])[H:16])[H:17])[H:13]', inchi_key='HJYDEDBYVGBWIJ-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272370, cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:8]2=[N:10][N:11]([C:7](=[N:9]2)[H:17])[H:18])[H:15])[H:13]', inchi_key='NYMLZIFRPNYAHS-KZFATGLANA-N'), TorsionDriveResult(type='torsion', record_id=21272368, cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:9]2=[N:10][C:7](=[C:8]([N:11]2[H:19])[H:18])[H:17])[H:15])[H:13]', inchi_key='ZCUJYXPAKHMBAZ-KZFATGLANA-N'), TorsionDriveResult(type='torsion', record_id=21272397, cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:10]2=[C:9]([N:11]([C:8](=[C:7]2[H:17])[H:18])[H:20])[H:19])[H:15])[H:13]', inchi_key='LJDRAKFYYGCAQC-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272390, cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:9]2=[C:7]([O:11][N:10]=[C:8]2[H:18])[H:17])[H:15])[H:13]', inchi_key='KEVAZWIBJQZOHC-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272421, cmiles='[H:12][c:1]1[c:2]([n:8][c:4]([n:9][c:3]1[H:14])[C:7]2=[N:10][C:5](=[C:6]([N:11]2[H:17])[H:16])[H:15])[H:13]', inchi_key='FKTSKGMJQQGFHN-KZFATGLANA-N'), TorsionDriveResult(type='torsion', record_id=21272383, cmiles='[H:15][c:1]1[n:10][c:3]([c:2]2[c:4]([n:11]1)[N:13]([C:6](=[C:5]2[H:16])[H:17])[H:20])[C:9]3=[C:7]([N:14]([N:12]=[C:8]3[H:19])[H:21])[H:18]', inchi_key='FKZDJXVOWLWXHB-XIMAAISONA-N'), TorsionDriveResult(type='torsion', record_id=21272396, cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:9]2=[C:7]([C:8](=[N:10][O:11]2)[H:18])[H:17])[H:15])[H:13]', inchi_key='BXQDLEHCXQQSCH-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272418, cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:9]2=[C:7]([S:11][C:8](=[N:10]2)[H:18])[H:17])[H:15])[H:13]', inchi_key='KXCQDIWJQBSUJF-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272357, cmiles='[H:13][c:1]1[c:3]([n:9][c:7]([n:10][c:4]1[H:16])[c:8]2[n:11][c:5]([c:2]([c:6]([n:12]2)[H:18])[H:14])[H:17])[H:15]', inchi_key='HKOAFLAGUQUJQG-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272358, cmiles='[H:12][c:1]1[c:2]([n:9][c:4]([n:10][c:3]1[H:14])[C:8]2=[C:6]([C:5](=[C:7]([S:11]2)[H:17])[H:15])[H:16])[H:13]', inchi_key='ROZONHXKGSVJFN-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272381, cmiles='[H:16][c:1]1[c:2]([c:4]([c:8]([c:5]([c:3]1[H:18])[H:20])[c:9]2[c:6]([c:10]3[c:11]([n:14][c:7]2[H:22])[N:15]([C:13](=[C:12]3[H:23])[H:24])[H:25])[H:21])[H:19])[H:17]', inchi_key='HJJLFNJCRBRHSS-YHMJCDSINA-N'), TorsionDriveResult(type='torsion', record_id=21272360, cmiles='[H:12][c:1]1[c:2]([n:9][c:4]([n:10][c:3]1[H:14])[C:8]2=[C:6]([C:5](=[C:7]([O:11]2)[H:17])[H:15])[H:16])[H:13]', inchi_key='LKQWUJWBYVAURT-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272382, cmiles='[H:12][c:1]1[c:2]([c:5]([c:4]([n:9][c:3]1[H:14])[H:15])[C:8]2=[C:6]([N:11]([N:10]=[C:7]2[H:17])[H:18])[H:16])[H:13]', inchi_key='KFDSXKNTZIGCHU-KZFATGLANA-N'), TorsionDriveResult(type='torsion', record_id=21272361, cmiles='[H:13][C:1]1=[C:2]([C:8](=[O:12])[N:11]([C:6](=[C:3]1[H:15])[C:7]2=[N:9][C:4](=[C:5]([N:10]2[H:18])[H:17])[H:16])[H:19])[H:14]', inchi_key='ZKHASKWVHRESCJ-FLKJISBTNA-N'), TorsionDriveResult(type='torsion', record_id=21272369, cmiles='[H:13][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:15])[H:17])[C:7]2=[N:9][O:12][C:8](=[N+:11]2[H:19])[N-:10][H:18])[H:16])[H:14]', inchi_key='DPBVBPRDZHCGNU-RWHMZQFQNA-O'), TorsionDriveResult(type='torsion', record_id=21272367, cmiles='[H:16][c:1]1[c:2]([c:8]2[c:6]([c:3]([c:7]1[C:12]3=[C:10]([C:9](=[C:11]([O:15]3)[H:23])[H:21])[H:22])[H:18])[c:4]([n:13][c:5]([n:14]2)[H:20])[H:19])[H:17]', inchi_key='VQDKQTXZOFYKGJ-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272427, cmiles='[H:13][c:1]1[c:2]([c:4]([c:8]([c:5]([c:3]1[H:15])[H:17])[c:9]2[c:6]([n:10][c:7]([n:11][n:12]2)[H:19])[H:18])[H:16])[H:14]', inchi_key='CBEUTJXRHBGFOD-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272409, cmiles='[H:16][c:1]1[c:2]([c:6]([c:10]([c:7]([c:3]1[H:18])[H:22])[C:13]2=[N:14][c:11]3[c:8]([c:4]([c:5]([c:9]([c:12]3[O:15]2)[H:24])[H:20])[H:19])[H:23])[H:21])[H:17]', inchi_key='FIISKTXZUZBTRC-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272408, cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:10]2=[C:8]([C:7](=[C:9]([S:11]2)[H:19])[H:17])[H:18])[H:15])[H:13]', inchi_key='PJRGDKFLFAYRBV-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272371, cmiles='[H:16][c:1]1[c:2]([c:6]([c:10]([c:7]([c:3]1[H:18])[H:22])[C:13]2=[C:12]([n+:14]3[c:9]([c:5]([c:4]([c:8]([c:11]3[N:15]2[H:26])[H:23])[H:19])[H:20])[H:24])[H:25])[H:21])[H:17]', inchi_key='KDHWCFCNNGUJCP-IEEXIWPXNA-O'), TorsionDriveResult(type='torsion', record_id=21272433, cmiles='[H:14][c:1]1[c:2]([n:10][c:4]([n:11][c:3]1[H:16])[C:8]2=[C:7]([C:5](=[C:6]([C:9](=[O:13])[N:12]2[H:20])[H:18])[H:17])[H:19])[H:15]', inchi_key='QDFMTARAPLKMMI-XWKXFZRBNA-N'), TorsionDriveResult(type='torsion', record_id=21272372, cmiles='[H:13][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:15])[H:17])[N:11]2[C:9](=[O:12])[C:7](=[C:8]([N:10]2[H:20])[H:19])[H:18])[H:16])[H:14]', inchi_key='ILPGQKHPPSSCBS-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272373, cmiles='[H:13][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:15])[H:17])[N:11]2[C:7](=[N:9][N:10]([C:8]2=[O:12])[H:19])[H:18])[H:16])[H:14]', inchi_key='UYVVGXZLFHZTKT-KZFATGLANA-N'), TorsionDriveResult(type='torsion', record_id=21272410, cmiles='[H:14][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:16])[H:18])[N:12]2[C:10](=[C:9]([C:7](=[C:8]([C:11]2=[O:13])[H:20])[H:19])[H:21])[H:22])[H:17])[H:15]', inchi_key='HQWNTNFZAGSJAX-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272434, cmiles='[H:13][c:1]1[c:2]([c:4]([c:9]([c:5]([c:3]1[H:15])[H:17])[c:10]2[c:6]([c:7]([n:11][c:8]([n:12]2)[H:20])[H:19])[H:18])[H:16])[H:14]', inchi_key='MKLQPIYLZMLAER-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272374, cmiles='[H:16][c:1]1[c:2]([c:6]([c:10]([c:7]([c:3]1[H:18])[H:22])[C:14]2=[C:13]([c:11]3[c:8]([c:4]([c:5]([c:9]([c:12]3[S:15]2)[H:24])[H:20])[H:19])[H:23])[H:25])[H:21])[H:17]', inchi_key='LBMHPHUSGIEGHJ-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272375, cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:8]2=[N:10][C:7](=[N:9][N:11]2[H:18])[H:17])[H:15])[H:13]', inchi_key='NYMLZIFRPNYAHS-WXRBYKJCNA-N'), TorsionDriveResult(type='torsion', record_id=21272411, cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:9]2=[N:10][C:7](=[C:8]([S:11]2)[H:18])[H:17])[H:15])[H:13]', inchi_key='WYKHSBAVLOPISI-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272425, cmiles='[H:13][C:1]1=[C:2]([C:9](=[O:11])[N:10]([C:8](=[C:3]1[H:15])[C:7]2=[C:6]([S:12][C:5](=[C:4]2[H:16])[H:17])[H:18])[H:19])[H:14]', inchi_key='VVVKIXJOGFLACL-KZFATGLANA-N'), TorsionDriveResult(type='torsion', record_id=21272376, cmiles='[H:16][c:1]1[c:2]([c:4]([c:8]([c:5]([c:3]1[H:18])[H:20])[c:9]2[c:6]([c:7]([n:13][c:10]3[n+:14]2[N:15]([C:12](=[C:11]3[H:23])[H:24])[H:25])[H:22])[H:21])[H:19])[H:17]', inchi_key='ADXNTBSHXKKTLU-UHPRWLQJNA-O'), TorsionDriveResult(type='torsion', record_id=21272377, cmiles='[H:12][c:1]1[c:2]([c:5]([c:4]([n:9][c:3]1[H:14])[H:15])[C:8]2=[C:6]([N:11]([C:7](=[N:10]2)[H:17])[H:18])[H:16])[H:13]', inchi_key='YFOKBFRTGLSZLU-KZFATGLANA-N'), TorsionDriveResult(type='torsion', record_id=21272378, cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:9]2=[C:7]([O:11][C:8](=[N:10]2)[H:18])[H:17])[H:15])[H:13]', inchi_key='NTFMLYSGIKHECT-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272364, cmiles='[H:16][c:1]1[c:2]([c:6]([c:10]([c:7]([c:3]1[H:18])[H:22])[C:14]2=[C:13]([N:15]([c:12]3[c:11]2[c:8]([c:4]([c:5]([c:9]3[H:24])[H:20])[H:19])[H:23])[H:26])[H:25])[H:21])[H:17]', inchi_key='XZNGTBLWFCRXKR-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272365, cmiles='[H:16][c:1]1[c:2]([c:6]([c:10]([c:7]([c:3]1[H:18])[H:22])[C:13]2=[N:14][c:11]3[c:8]([c:4]([c:5]([c:9]([c:12]3[N:15]2[H:25])[H:24])[H:20])[H:19])[H:23])[H:21])[H:17]', inchi_key='DWYHDSLIWMUSOO-YHMJCDSINA-N'), TorsionDriveResult(type='torsion', record_id=21272366, cmiles='[H:13][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:15])[H:17])[C:10]2=[C:8]([C:7](=[C:9]([N:12]2[C:11]([H:21])([H:22])[H:23])[H:20])[H:18])[H:19])[H:16])[H:14]', inchi_key='RLAVWVJZAAVVPL-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272438, cmiles='[H:14][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:16])[H:18])[C:10]2=[C:9]([C:7](=[C:8]([C:11](=[O:13])[N:12]2[H:22])[H:20])[H:19])[H:21])[H:17])[H:15]', inchi_key='ZLUIDXRFWSPPCC-XWKXFZRBNA-N'), TorsionDriveResult(type='torsion', record_id=21272362, cmiles='[H:14][C:1]1=[C:2]([C:9](=[O:13])[N:11]([C:7](=[C:4]1[H:17])[C:8]2=[C:5]([C:3](=[C:6]([N:12]2[C:10]([H:20])([H:21])[H:22])[H:19])[H:16])[H:18])[H:23])[H:15]', inchi_key='HRRCFWLRKUBONR-WXRBYKJCNA-N'), TorsionDriveResult(type='torsion', record_id=21272384, cmiles='[H:17][c:1]1[c:3]([c:7]([c:13]([c:8]([c:4]1[H:20])[H:24])[c:14]2[c:10]([c:11]([n:16][c:15]3[c:12]2[c:6]([c:2]([c:5]([c:9]3[H:25])[H:21])[H:18])[H:22])[H:27])[H:26])[H:23])[H:19]', inchi_key='LOCUXGFHUYBUHF-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272385, cmiles='[H:12][c:1]1[c:2]([n:8][c:4]([n:9][c:3]1[H:14])[N:11]2[C:6](=[C:5]([C:7](=[N:10]2)[H:17])[H:15])[H:16])[H:13]', inchi_key='GDMBLTYGBYSZOC-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272386, cmiles='[H:18][c:1]1[c:2]([c:6]([c:10]([c:7]([c:3]1[H:20])[H:24])[C:14]2=[C:13]([O:17][c:12]3[c:9]([c:5]([c:4]([c:8]([c:11]3[C:15]2=[O:16])[H:25])[H:21])[H:22])[H:26])[H:27])[H:23])[H:19]', inchi_key='GOMNOOKGLZYEJT-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272387, cmiles='[H:13][c:1]1[c:3]([c:7]([c:11]([c:8]([c:4]1[H:16])[H:20])[c:12]2[c:9]([c:5]([c:2]([c:6]([c:10]2[H:22])[H:18])[H:14])[H:17])[H:21])[H:19])[H:15]', inchi_key='ZUOUZKKEUPVFJK-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272388, cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:9]2=[C:7]([N:11]([N:10]=[C:8]2[H:18])[H:19])[H:17])[H:15])[H:13]', inchi_key='GPGKNEKFDGOXPO-KZFATGLANA-N'), TorsionDriveResult(type='torsion', record_id=21272392, cmiles='[H:18][c:1]1[c:2]([c:6]([c:10]([c:7]([c:3]1[H:20])[H:24])[N:16]2[c:11]3[c:9]([c:5]([c:4]([c:8]([n:15]3)[H:25])[H:21])[H:22])[C:14](=[O:17])[C:12](=[C:13]2[H:27])[H:26])[H:23])[H:19]', inchi_key='MABDLFIONGYNAA-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272393, cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:19])[H:21])[C:8]2=[N:13][C:9]3=[C:10]([C:11](=[O:16])[N:14]2[H:23])[N:15]([N:12]=[C:7]3[H:22])[H:24])[H:20])[H:18]', inchi_key='JOMNBJVRXSVEDC-VPQZEOPVNA-N'), TorsionDriveResult(type='torsion', record_id=21272413, cmiles='[H:18][c:1]1[c:4]([c:8]([c:12]([c:9]([c:5]1[H:22])[H:26])[N:16]2[C:13](=[N:15][c:11]3[c:7]([c:3]([c:2]([c:6]([c:10]3[C:14]2=[O:17])[H:23])[H:19])[H:20])[H:24])[H:27])[H:25])[H:21]', inchi_key='WAIHFZPSLVDBRV-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272414, cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:9]2=[N:10][N:11]([C:8](=[C:7]2[H:17])[H:18])[H:19])[H:15])[H:13]', inchi_key='OEDUIFSDODUDRK-KZFATGLANA-N'), TorsionDriveResult(type='torsion', record_id=21272415, cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[N:11]2[C:8](=[N:10][C:7](=[N:9]2)[H:17])[H:18])[H:15])[H:13]', inchi_key='CGRLXLHYYDSTKR-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272416, cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:10]2=[C:9]([S:11][C:8](=[C:7]2[H:17])[H:18])[H:19])[H:15])[H:13]', inchi_key='ZDQZVKVIYAPRON-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272417, cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:10]2=[C:8]([C:7](=[C:9]([O:11]2)[H:19])[H:17])[H:18])[H:15])[H:13]', inchi_key='GCXNJAXHHFZVIM-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272426, cmiles='[H:13][c:1]1[c:2]([n:10][c:4]([n:11][c:3]1[H:15])[C:8]2=[C:6]([C:5](=[C:7]([N:12]2[C:9]([H:19])([H:20])[H:21])[H:18])[H:16])[H:17])[H:14]', inchi_key='MQXSBTXLIXNLBY-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272394, cmiles='[H:19][c:1]1[c:2]([c:6]([c:11]2[c:10]([c:4]1[H:22])[N:16]=[C:14]([N:18]2[H:28])[c:8]3[c:3]([c:5]([c:9]4[c:12]([c:7]3[H:25])[N:17]([C:13](=[N:15]4)[H:26])[H:27])[H:23])[H:21])[H:24])[H:20]', inchi_key='ILZVMRNIDNNCGW-XQMQJMAZNA-N'), TorsionDriveResult(type='torsion', record_id=21272395, cmiles='[H:13][c:1]1[c:2]([c:4]([c:9]([c:5]([c:3]1[H:15])[H:17])[c:10]2[n:11][c:7]([c:6]([c:8]([n:12]2)[H:20])[H:18])[H:19])[H:16])[H:14]', inchi_key='OXPDQFOKSZYEMJ-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272398, cmiles='[H:14][c:1]1[c:2]([c:4]([n:11][c:5]([c:3]1[H:16])[C:9]2=[C:8]([N:12]([C:10](=[O:13])[C:7](=[C:6]2[H:18])[H:19])[H:21])[H:20])[H:17])[H:15]', inchi_key='NHWKTZWOSIVHOL-XWKXFZRBNA-N'), TorsionDriveResult(type='torsion', record_id=21272399, cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:9]2=[C:7]([N:10]=[C:8]([O:11]2)[H:18])[H:17])[H:15])[H:13]', inchi_key='YPYPBEGIASEWKA-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272400, cmiles='[H:17][c:1]1[c:2]([c:4]([c:9]([c:5]([c:3]1[H:19])[H:21])[c:11]2[c:7]([n:14][c:12]3[c:10]([n:16]2)[c:6]([n:13][c:8]([n:15]3)[H:24])[H:22])[H:23])[H:20])[H:18]', inchi_key='LLSMNKXJGLPMIW-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272402, cmiles='[H:17][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:19])[H:21])[C:9]2=[N+:15]([C:11](=[O:16])[C:10]3=[C:7]([N:12]=[C:8]([N:14]3[N:13]2[H:24])[H:23])[H:22])[H:25])[H:20])[H:18]', inchi_key='DWRNPVJSDLLVPN-ZYCOEXNSNA-O'), TorsionDriveResult(type='torsion', record_id=21272403, cmiles='[H:18][c:1]1[c:3]([c:7]([c:11]([c:8]([c:4]1[H:21])[H:25])[N:16]2[c:12]3[c:9]([c:5]([c:2]([c:6]([c:10]3[C:15](=[O:17])[C:13](=[C:14]2[H:28])[H:27])[H:23])[H:19])[H:22])[H:26])[H:24])[H:20]', inchi_key='NAHYSCOZQVJEHU-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272404, cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:8]2=[N:10][O:11][C:7](=[N:9]2)[H:17])[H:15])[H:13]', inchi_key='JJBDWBUEPCGFMN-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272405, cmiles='[H:13][c:1]1[c:2]([c:8]([c:6]([n:10][c:4]1[H:16])[H:18])[c:9]2[c:3]([c:5]([n:11][c:7]([n:12]2)[H:19])[H:17])[H:15])[H:14]', inchi_key='PSXJPOTVCKWHGZ-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272419, cmiles='[H:14][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:16])[H:18])[C:10]2=[C:8]([C:7](=[C:9]([N:12]([C:11]2=[O:13])[H:22])[H:21])[H:19])[H:20])[H:17])[H:15]', inchi_key='FLYJEBSUJDZJDE-XWKXFZRBNA-N'), TorsionDriveResult(type='torsion', record_id=21272406, cmiles='[H:16][c:1]1[c:3]([c:7]([c:11]([c:8]([c:4]1[H:19])[H:23])[N:15]2[c:12]3[c:9]([c:5]([c:2]([c:6]([c:10]3[C:13](=[C:14]2[H:26])[H:25])[H:21])[H:17])[H:20])[H:24])[H:22])[H:18]', inchi_key='YBFCBQMICVOSRW-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272407, cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:10]2=[C:8]([C:7](=[C:9]([N:11]2[H:20])[H:19])[H:17])[H:18])[H:15])[H:13]', inchi_key='IRTLROCMFSDSNF-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272412, cmiles='[H:18][c:1]1[c:2]([c:6]([c:10]([c:7]([c:3]1[H:20])[H:24])[C:13]2=[N:15][C:14](=[O:17])[N:16]([c:12]3[c:11]2[c:8]([c:4]([c:5]([c:9]3[H:26])[H:22])[H:21])[H:25])[H:27])[H:23])[H:19]', inchi_key='FHUBTSLLILWICW-YAQRNVERNA-N'), TorsionDriveResult(type='torsion', record_id=21272352, cmiles='[H:13][c:1]1[c:2]([c:7]([n:12][c:10]([c:5]1[H:17])[c:9]2[c:4]([c:3]([c:6]([n:11][c:8]2[H:20])[H:18])[H:15])[H:16])[H:19])[H:14]', inchi_key='VEKIYFGCEAJDDT-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272353, cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[N:11]2[C:9](=[C:7]([C:8](=[C:10]2[H:20])[H:18])[H:17])[H:19])[H:15])[H:13]', inchi_key='GEZGAZKEOUKLBR-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272354, cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[N:11]2[C:8](=[C:7]([C:9](=[N:10]2)[H:19])[H:17])[H:18])[H:15])[H:13]', inchi_key='WITMXBRCQWOZPX-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272355, cmiles='[H:13][c:1]1[c:2]([c:4]([c:8]([c:5]([c:3]1[H:15])[H:17])[c:9]2[n:11][c:6]([n:10][c:7]([n:12]2)[H:19])[H:18])[H:16])[H:14]', inchi_key='RXELBMYKBFKHSM-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272420, cmiles='[H:17][c:1]1[c:2]([c:4]([n+:13]2[c:5]([c:3]1[H:19])[N:14]([C:6](=[C:7]([C:9]2=[O:16])[C:8]3=[N:10][N:11]=[N:12][N:15]3[H:23])[H:21])[H:22])[H:20])[H:18]', inchi_key='FDESMPVXUFITNN-KQHFZMTDNA-O'), TorsionDriveResult(type='torsion', record_id=21272423, cmiles='[H:13][c:1]1[c:2]([c:6]([c:10]([c:7]([c:3]1[H:15])[H:19])[c:11]2[c:8]([c:4]([c:5]([c:9]([n:12]2)[H:21])[H:17])[H:16])[H:20])[H:18])[H:14]', inchi_key='VQGHOUODWALEFC-UHFFFAOYNA-N'), TorsionDriveResult(type='torsion', record_id=21272424, cmiles='[H:13][C:1]1=[C:2]([C:9](=[O:12])[N:10]([C:8](=[C:5]1[H:17])[N:11]2[C:6](=[C:3]([C:4](=[C:7]2[H:19])[H:16])[H:15])[H:18])[H:20])[H:14]', inchi_key='BRVTWSQOXUDDPJ-KZFATGLANA-N')]} provenance={} type='TorsionDriveResultCollection'\n" ] } ], @@ -126,7 +137,7 @@ "energy_result_collection = BasicResultCollection.from_server(\n", " client=qc_client,\n", " datasets=\"OpenFF BCC Refit Study COH v1.0\",\n", - " spec_name=\"resp-2-vacuum\"\n", + " spec_name=\"spec_2\" # This used to be \"resp-2-vacuum\", but the spec name was changed in the QCArchive 0.50 migration\n", ")\n", "print(energy_result_collection)\n", "\n", @@ -149,16 +160,15 @@ " spec_name=\"default\",\n", ")\n", "print(torsion_drive_result_collection)" - ], - "metadata": { - "collapsed": false, - "pycharm": { - "name": "#%%\n" - } - } + ] }, { "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, "source": [ "*Note: currently only complete results are pulled down by the `from_server` method*\n", "\n", @@ -168,31 +178,30 @@ "* the name of the specification used to compute the records. Each specification corresponds to a particular basis, method, program and additional settings.\n", "\n", "Let's print out some basic information about each of these result collections:" - ], - "metadata": { - "collapsed": false, - "pycharm": { - "name": "#%% md\n" - } - } + ] }, { "cell_type": "code", "execution_count": 4, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "===HESSIAN RESULTS===\n", - "N RESULTS: 429\n", - "N MOLECULES: 94\n", + "N RESULTS: 191\n", + "N MOLECULES: 91\n", "===OPTIMIZATION RESULTS===\n", "N RESULTS: 2398\n", "N MOLECULES: 419\n", "===TORSION DRIVE RESULTS===\n", "N RESULTS: 87\n", - "N MOLECULES: 85\n" + "N MOLECULES: 87\n" ] } ], @@ -211,18 +220,11 @@ "\n", "print(f\"N RESULTS: {torsion_drive_result_collection.n_results}\")\n", "print(f\"N MOLECULES: {torsion_drive_result_collection.n_molecules}\")" - ], - "metadata": { - "collapsed": false, - "pycharm": { - "name": "#%%\n" - } - } + ] }, { "cell_type": "markdown", "metadata": { - "collapsed": false, "pycharm": { "name": "#%% md\n" } @@ -234,10 +236,17 @@ { "cell_type": "code", "execution_count": 5, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, "outputs": [ { "data": { - "text/plain": "BasicResultCollection(entries={'https://api.qcarchive.molssi.org:443/': [BasicResult(type='basic', record_id='32651903', cmiles='[H:7][C:1]([H:8])([C:3]([H:11])([C:2]([H:9])([H:10])[O:5][H:13])[O:6][H:14])[O:4][H:12]', inchi_key='PEDCQBHIVMGVHV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652118', cmiles='[H:7][C:1]([H:8])([C:3]([H:11])([C:2]([H:9])([H:10])[O:5][H:13])[O:6][H:14])[O:4][H:12]', inchi_key='PEDCQBHIVMGVHV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651833', cmiles='[H:7][C:1]([H:8])([C:3]([H:11])([C:2]([H:9])([H:10])[O:5][H:13])[O:6][H:14])[O:4][H:12]', inchi_key='PEDCQBHIVMGVHV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652048', 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BasicResult(type='basic', record_id='32651805', cmiles='[H:8][C:2]([H:9])([H:10])[C:4]([H:14])([H:15])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='FKRCODPIKNYEAC-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652020', cmiles='[H:8][C:2]([H:9])([H:10])[C:4]([H:14])([H:15])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='FKRCODPIKNYEAC-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651878', cmiles='[H:8][C:2]([H:9])([H:10])[C:4]([H:14])([H:15])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='FKRCODPIKNYEAC-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652093', cmiles='[H:8][C:2]([H:9])([H:10])[C:4]([H:14])([H:15])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='FKRCODPIKNYEAC-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651727', 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cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:3]([H:13])([H:14])[H:15]', inchi_key='HUAZGNHGCJGYNP-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651962', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:3]([H:13])([H:14])[H:15]', inchi_key='HUAZGNHGCJGYNP-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651831', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:3]([H:13])([H:14])[H:15]', inchi_key='HUAZGNHGCJGYNP-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652046', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:3]([H:13])([H:14])[H:15]', inchi_key='HUAZGNHGCJGYNP-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651835', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:3]([H:13])([H:14])[H:15]', inchi_key='HUAZGNHGCJGYNP-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652050', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:3]([H:13])([H:14])[H:15]', inchi_key='HUAZGNHGCJGYNP-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651855', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:3]([H:13])([H:14])[H:15]', inchi_key='HUAZGNHGCJGYNP-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652070', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:3]([H:13])([H:14])[H:15]', inchi_key='HUAZGNHGCJGYNP-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651729', cmiles='[H:8][C:2]([H:9])([H:10])[C:1](=[O:7])[C:4]([H:14])([H:15])[C:6]([H:18])([H:19])[C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='QQZOPKMRPOGIEB-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651944', cmiles='[H:8][C:2]([H:9])([H:10])[C:1](=[O:7])[C:4]([H:14])([H:15])[C:6]([H:18])([H:19])[C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='QQZOPKMRPOGIEB-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651839', cmiles='[H:8][C:2]([H:9])([H:10])[C:1](=[O:7])[C:4]([H:14])([H:15])[C:6]([H:18])([H:19])[C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='QQZOPKMRPOGIEB-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652054', cmiles='[H:8][C:2]([H:9])([H:10])[C:1](=[O:7])[C:4]([H:14])([H:15])[C:6]([H:18])([H:19])[C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='QQZOPKMRPOGIEB-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651774', cmiles='[H:8][C:2]([H:9])([H:10])[C:1](=[O:7])[C:4]([H:14])([H:15])[C:6]([H:18])([H:19])[C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='QQZOPKMRPOGIEB-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651989', cmiles='[H:8][C:2]([H:9])([H:10])[C:1](=[O:7])[C:4]([H:14])([H:15])[C:6]([H:18])([H:19])[C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='QQZOPKMRPOGIEB-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651874', cmiles='[H:9][C:2]([H:10])([H:11])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:3]([H:12])([H:13])[H:14]', inchi_key='HNBDRPTVWVGKBR-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652089', cmiles='[H:9][C:2]([H:10])([H:11])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:3]([H:12])([H:13])[H:14]', inchi_key='HNBDRPTVWVGKBR-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651737', cmiles='[H:9][C:2]([H:10])([H:11])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:3]([H:12])([H:13])[H:14]', inchi_key='HNBDRPTVWVGKBR-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651952', cmiles='[H:9][C:2]([H:10])([H:11])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:3]([H:12])([H:13])[H:14]', inchi_key='HNBDRPTVWVGKBR-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651896', cmiles='[H:9][C:2]([H:10])([H:11])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:3]([H:12])([H:13])[H:14]', inchi_key='HNBDRPTVWVGKBR-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652111', cmiles='[H:9][C:2]([H:10])([H:11])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:3]([H:12])([H:13])[H:14]', inchi_key='HNBDRPTVWVGKBR-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651746', cmiles='[H:9][C:2]([H:10])([H:11])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:3]([H:12])([H:13])[H:14]', inchi_key='HNBDRPTVWVGKBR-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651961', cmiles='[H:9][C:2]([H:10])([H:11])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:3]([H:12])([H:13])[H:14]', inchi_key='HNBDRPTVWVGKBR-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651728', cmiles='[H:9][C:2]([H:10])([H:11])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:3]([H:12])([H:13])[H:14]', inchi_key='HNBDRPTVWVGKBR-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651943', cmiles='[H:9][C:2]([H:10])([H:11])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:3]([H:12])([H:13])[H:14]', inchi_key='HNBDRPTVWVGKBR-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651723', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:3]([H:13])([H:14])[H:15]', inchi_key='ICMAFTSLXCXHRK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651938', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:3]([H:13])([H:14])[H:15]', inchi_key='ICMAFTSLXCXHRK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651726', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:3]([H:13])([H:14])[H:15]', inchi_key='ICMAFTSLXCXHRK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651941', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:3]([H:13])([H:14])[H:15]', inchi_key='ICMAFTSLXCXHRK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651761', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:3]([H:13])([H:14])[H:15]', inchi_key='ICMAFTSLXCXHRK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651976', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:3]([H:13])([H:14])[H:15]', inchi_key='ICMAFTSLXCXHRK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651703', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:3]([H:13])([H:14])[H:15]', inchi_key='ICMAFTSLXCXHRK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651918', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:3]([H:13])([H:14])[H:15]', inchi_key='ICMAFTSLXCXHRK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651812', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:3]([H:13])([H:14])[H:15]', inchi_key='ICMAFTSLXCXHRK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652027', cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:3]([H:13])([H:14])[H:15]', inchi_key='ICMAFTSLXCXHRK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651795', cmiles='[H:6][C:1]([H:7])([H:8])[C:3]([H:12])([H:13])[C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:2]([H:9])([H:10])[H:11]', inchi_key='OFBQJSOFQDEBGM-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652010', cmiles='[H:6][C:1]([H:7])([H:8])[C:3]([H:12])([H:13])[C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:2]([H:9])([H:10])[H:11]', inchi_key='OFBQJSOFQDEBGM-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651851', cmiles='[H:7][C:1](=[C:2]([H:9])[C:4]([H:13])([H:14])[C:6]([H:17])([H:18])[C:5]([H:15])([H:16])[C:3]([H:10])([H:11])[H:12])[H:8]', inchi_key='LIKMAJRDDDTEIG-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652066', cmiles='[H:7][C:1](=[C:2]([H:9])[C:4]([H:13])([H:14])[C:6]([H:17])([H:18])[C:5]([H:15])([H:16])[C:3]([H:10])([H:11])[H:12])[H:8]', inchi_key='LIKMAJRDDDTEIG-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651870', cmiles='[H:7][C:1](=[C:2]([H:9])[C:4]([H:13])([H:14])[C:6]([H:17])([H:18])[C:5]([H:15])([H:16])[C:3]([H:10])([H:11])[H:12])[H:8]', inchi_key='LIKMAJRDDDTEIG-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652085', cmiles='[H:7][C:1](=[C:2]([H:9])[C:4]([H:13])([H:14])[C:6]([H:17])([H:18])[C:5]([H:15])([H:16])[C:3]([H:10])([H:11])[H:12])[H:8]', inchi_key='LIKMAJRDDDTEIG-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651797', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:8])[C:4]([H:15])([H:16])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='CATSNJVOTSVZJV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652012', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:8])[C:4]([H:15])([H:16])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='CATSNJVOTSVZJV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651725', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:8])[C:4]([H:15])([H:16])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='CATSNJVOTSVZJV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651940', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:8])[C:4]([H:15])([H:16])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='CATSNJVOTSVZJV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651745', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:8])[C:4]([H:15])([H:16])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='CATSNJVOTSVZJV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651960', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:8])[C:4]([H:15])([H:16])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='CATSNJVOTSVZJV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651719', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:8])[C:4]([H:15])([H:16])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='CATSNJVOTSVZJV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651934', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:8])[C:4]([H:15])([H:16])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='CATSNJVOTSVZJV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651739', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:8])[C:4]([H:15])([H:16])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='CATSNJVOTSVZJV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651954', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:8])[C:4]([H:15])([H:16])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='CATSNJVOTSVZJV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651877', cmiles='[H:7][C:1]([H:8])([H:9])[C:3]([H:13])([H:14])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:4]([H:15])([H:16])[C:2]([H:10])([H:11])[H:12]', inchi_key='VLKZOEOYAKHREP-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652092', cmiles='[H:7][C:1]([H:8])([H:9])[C:3]([H:13])([H:14])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:4]([H:15])([H:16])[C:2]([H:10])([H:11])[H:12]', inchi_key='VLKZOEOYAKHREP-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651852', cmiles='[H:8][C:1]([H:9])([H:10])[C:3]([H:14])([H:15])[C:5]([H:18])([H:19])[C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:2]([H:11])([H:12])[H:13]', inchi_key='IMNFDUFMRHMDMM-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652067', cmiles='[H:8][C:1]([H:9])([H:10])[C:3]([H:14])([H:15])[C:5]([H:18])([H:19])[C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:2]([H:11])([H:12])[H:13]', inchi_key='IMNFDUFMRHMDMM-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651856', cmiles='[H:8][C:1]([H:9])([H:10])[C:3]([H:14])([H:15])[C:5]([H:18])([H:19])[C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:2]([H:11])([H:12])[H:13]', inchi_key='IMNFDUFMRHMDMM-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652071', cmiles='[H:8][C:1]([H:9])([H:10])[C:3]([H:14])([H:15])[C:5]([H:18])([H:19])[C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:2]([H:11])([H:12])[H:13]', inchi_key='IMNFDUFMRHMDMM-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651705', cmiles='[H:9][C:1]([H:10])([H:11])[C:3]([H:15])([H:16])[C:5]([H:19])([H:20])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:6]([H:21])([H:22])[C:4]([H:17])([H:18])[C:2]([H:12])([H:13])[H:14]', inchi_key='TVMXDCGIABBOFY-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651920', cmiles='[H:9][C:1]([H:10])([H:11])[C:3]([H:15])([H:16])[C:5]([H:19])([H:20])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:6]([H:21])([H:22])[C:4]([H:17])([H:18])[C:2]([H:12])([H:13])[H:14]', inchi_key='TVMXDCGIABBOFY-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651842', cmiles='[H:9][C:1]([H:10])([H:11])[C:3]([H:15])([H:16])[C:5]([H:19])([H:20])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:6]([H:21])([H:22])[C:4]([H:17])([H:18])[C:2]([H:12])([H:13])[H:14]', inchi_key='TVMXDCGIABBOFY-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652057', cmiles='[H:9][C:1]([H:10])([H:11])[C:3]([H:15])([H:16])[C:5]([H:19])([H:20])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:6]([H:21])([H:22])[C:4]([H:17])([H:18])[C:2]([H:12])([H:13])[H:14]', inchi_key='TVMXDCGIABBOFY-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651744', cmiles='[H:9][C:1]([H:10])([H:11])[C:3]([H:15])([H:16])[C:5]([H:19])([H:20])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:6]([H:21])([H:22])[C:4]([H:17])([H:18])[C:2]([H:12])([H:13])[H:14]', inchi_key='TVMXDCGIABBOFY-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651959', cmiles='[H:9][C:1]([H:10])([H:11])[C:3]([H:15])([H:16])[C:5]([H:19])([H:20])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:6]([H:21])([H:22])[C:4]([H:17])([H:18])[C:2]([H:12])([H:13])[H:14]', inchi_key='TVMXDCGIABBOFY-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651864', cmiles='[H:9][C:1]([H:10])([H:11])[C:3]([H:15])([H:16])[C:5]([H:19])([H:20])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:6]([H:21])([H:22])[C:4]([H:17])([H:18])[C:2]([H:12])([H:13])[H:14]', inchi_key='TVMXDCGIABBOFY-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652079', cmiles='[H:9][C:1]([H:10])([H:11])[C:3]([H:15])([H:16])[C:5]([H:19])([H:20])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:6]([H:21])([H:22])[C:4]([H:17])([H:18])[C:2]([H:12])([H:13])[H:14]', inchi_key='TVMXDCGIABBOFY-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651713', cmiles='[H:9][C:1]([H:10])([H:11])[C:3]([H:15])([H:16])[C:5]([H:19])([H:20])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:6]([H:21])([H:22])[C:4]([H:17])([H:18])[C:2]([H:12])([H:13])[H:14]', inchi_key='TVMXDCGIABBOFY-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651928', cmiles='[H:9][C:1]([H:10])([H:11])[C:3]([H:15])([H:16])[C:5]([H:19])([H:20])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:6]([H:21])([H:22])[C:4]([H:17])([H:18])[C:2]([H:12])([H:13])[H:14]', inchi_key='TVMXDCGIABBOFY-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651730', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[C:9]([H:28])([H:29])[C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='BKIMMITUMNQMOS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651945', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[C:9]([H:28])([H:29])[C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='BKIMMITUMNQMOS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651707', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[C:9]([H:28])([H:29])[C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='BKIMMITUMNQMOS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651922', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[C:9]([H:28])([H:29])[C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='BKIMMITUMNQMOS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651754', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[C:9]([H:28])([H:29])[C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='BKIMMITUMNQMOS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651969', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[C:9]([H:28])([H:29])[C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='BKIMMITUMNQMOS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651853', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[C:9]([H:28])([H:29])[C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='BKIMMITUMNQMOS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652068', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[C:9]([H:28])([H:29])[C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='BKIMMITUMNQMOS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651902', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[C:9]([H:28])([H:29])[C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='BKIMMITUMNQMOS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652117', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[C:9]([H:28])([H:29])[C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='BKIMMITUMNQMOS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651779', cmiles='[H:10][C:1]([H:11])([H:12])[C:2]([H:13])([H:14])[C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[O:9][H:27]', inchi_key='KBPLFHHGFOOTCA-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651994', cmiles='[H:10][C:1]([H:11])([H:12])[C:2]([H:13])([H:14])[C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[O:9][H:27]', inchi_key='KBPLFHHGFOOTCA-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651828', cmiles='[H:10][C:1]([H:11])([H:12])[C:2]([H:13])([H:14])[C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[O:9][H:27]', inchi_key='KBPLFHHGFOOTCA-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652043', cmiles='[H:10][C:1]([H:11])([H:12])[C:2]([H:13])([H:14])[C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[O:9][H:27]', inchi_key='KBPLFHHGFOOTCA-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651788', cmiles='[H:10][C:1]([H:11])([H:12])[C:2]([H:13])([H:14])[C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[O:9][H:27]', inchi_key='KBPLFHHGFOOTCA-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652003', cmiles='[H:10][C:1]([H:11])([H:12])[C:2]([H:13])([H:14])[C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[O:9][H:27]', inchi_key='KBPLFHHGFOOTCA-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651802', cmiles='[H:10][C:1]([H:11])([H:12])[C:2]([H:13])([H:14])[C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[O:9][H:27]', inchi_key='KBPLFHHGFOOTCA-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652017', cmiles='[H:10][C:1]([H:11])([H:12])[C:2]([H:13])([H:14])[C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[O:9][H:27]', inchi_key='KBPLFHHGFOOTCA-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651846', cmiles='[H:10][C:1]([H:11])([H:12])[C:2]([H:13])([H:14])[C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[O:9][H:27]', inchi_key='KBPLFHHGFOOTCA-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652061', cmiles='[H:10][C:1]([H:11])([H:12])[C:2]([H:13])([H:14])[C:3]([H:15])([H:16])[C:4]([H:17])([H:18])[C:5]([H:19])([H:20])[C:6]([H:21])([H:22])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[O:9][H:27]', inchi_key='KBPLFHHGFOOTCA-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651786', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[O:8][H:24]', inchi_key='BBMCTIGTTCKYKF-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652001', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[O:8][H:24]', inchi_key='BBMCTIGTTCKYKF-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651905', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[O:8][H:24]', inchi_key='BBMCTIGTTCKYKF-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652120', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[O:8][H:24]', inchi_key='BBMCTIGTTCKYKF-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651708', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[O:8][H:24]', inchi_key='BBMCTIGTTCKYKF-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651923', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[O:8][H:24]', inchi_key='BBMCTIGTTCKYKF-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651823', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[O:8][H:24]', inchi_key='BBMCTIGTTCKYKF-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652038', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[O:8][H:24]', inchi_key='BBMCTIGTTCKYKF-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651814', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[O:8][H:24]', inchi_key='BBMCTIGTTCKYKF-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652029', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:7]([H:22])([H:23])[O:8][H:24]', inchi_key='BBMCTIGTTCKYKF-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651697', cmiles='[H:8][C:1]([H:9])([H:10])[C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[O:7][H:21]', inchi_key='ZSIAUFGUXNUGDI-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651912', cmiles='[H:8][C:1]([H:9])([H:10])[C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[O:7][H:21]', inchi_key='ZSIAUFGUXNUGDI-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651706', cmiles='[H:8][C:1]([H:9])([H:10])[C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[O:7][H:21]', inchi_key='ZSIAUFGUXNUGDI-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651921', cmiles='[H:8][C:1]([H:9])([H:10])[C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[O:7][H:21]', inchi_key='ZSIAUFGUXNUGDI-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651807', cmiles='[H:8][C:1]([H:9])([H:10])[C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[O:7][H:21]', inchi_key='ZSIAUFGUXNUGDI-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652022', cmiles='[H:8][C:1]([H:9])([H:10])[C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[O:7][H:21]', inchi_key='ZSIAUFGUXNUGDI-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651884', cmiles='[H:8][C:1]([H:9])([H:10])[C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[O:7][H:21]', inchi_key='ZSIAUFGUXNUGDI-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652099', cmiles='[H:8][C:1]([H:9])([H:10])[C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[O:7][H:21]', inchi_key='ZSIAUFGUXNUGDI-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651803', cmiles='[H:8][C:1]([H:9])([H:10])[C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[O:7][H:21]', inchi_key='ZSIAUFGUXNUGDI-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652018', cmiles='[H:8][C:1]([H:9])([H:10])[C:2]([H:11])([H:12])[C:3]([H:13])([H:14])[C:4]([H:15])([H:16])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[O:7][H:21]', inchi_key='ZSIAUFGUXNUGDI-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651810', cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][H:18]', inchi_key='AMQJEAYHLZJPGS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652025', cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][H:18]', inchi_key='AMQJEAYHLZJPGS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651714', cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][H:18]', inchi_key='AMQJEAYHLZJPGS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651929', cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][H:18]', inchi_key='AMQJEAYHLZJPGS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651796', cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][H:18]', inchi_key='AMQJEAYHLZJPGS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652011', cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][H:18]', inchi_key='AMQJEAYHLZJPGS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651880', cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][H:18]', inchi_key='AMQJEAYHLZJPGS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652095', cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][H:18]', inchi_key='AMQJEAYHLZJPGS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651760', cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][H:18]', inchi_key='AMQJEAYHLZJPGS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651975', cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][H:18]', inchi_key='AMQJEAYHLZJPGS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651868', cmiles='[H:6][C:1]([H:7])([H:8])[C:2]([H:9])([H:10])[C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[O:5][H:15]', inchi_key='LRHPLDYGYMQRHN-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652083', cmiles='[H:6][C:1]([H:7])([H:8])[C:2]([H:9])([H:10])[C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[O:5][H:15]', inchi_key='LRHPLDYGYMQRHN-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651780', cmiles='[H:6][C:1]([H:7])([H:8])[C:2]([H:9])([H:10])[C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[O:5][H:15]', inchi_key='LRHPLDYGYMQRHN-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651995', cmiles='[H:6][C:1]([H:7])([H:8])[C:2]([H:9])([H:10])[C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[O:5][H:15]', inchi_key='LRHPLDYGYMQRHN-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651850', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14]', inchi_key='DKPFZGUDAPQIHT-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652065', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14]', inchi_key='DKPFZGUDAPQIHT-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651876', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14]', inchi_key='DKPFZGUDAPQIHT-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652091', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14]', inchi_key='DKPFZGUDAPQIHT-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651883', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14]', inchi_key='DKPFZGUDAPQIHT-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652098', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14]', inchi_key='DKPFZGUDAPQIHT-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651844', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14]', inchi_key='DKPFZGUDAPQIHT-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652059', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14]', inchi_key='DKPFZGUDAPQIHT-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651888', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14]', inchi_key='DKPFZGUDAPQIHT-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652103', cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14]', inchi_key='DKPFZGUDAPQIHT-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651895', cmiles='[H:8][C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:3]([H:12])([H:13])[C:2]([H:9])([H:10])[H:11]', inchi_key='NMJJFJNHVMGPGM-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652110', cmiles='[H:8][C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:3]([H:12])([H:13])[C:2]([H:9])([H:10])[H:11]', inchi_key='NMJJFJNHVMGPGM-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651881', cmiles='[H:8][C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:3]([H:12])([H:13])[C:2]([H:9])([H:10])[H:11]', inchi_key='NMJJFJNHVMGPGM-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652096', cmiles='[H:8][C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:3]([H:12])([H:13])[C:2]([H:9])([H:10])[H:11]', inchi_key='NMJJFJNHVMGPGM-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651822', cmiles='[H:8][C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:3]([H:12])([H:13])[C:2]([H:9])([H:10])[H:11]', inchi_key='NMJJFJNHVMGPGM-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652037', cmiles='[H:8][C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:3]([H:12])([H:13])[C:2]([H:9])([H:10])[H:11]', inchi_key='NMJJFJNHVMGPGM-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651836', cmiles='[H:8][C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:3]([H:12])([H:13])[C:2]([H:9])([H:10])[H:11]', inchi_key='NMJJFJNHVMGPGM-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652051', cmiles='[H:8][C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:3]([H:12])([H:13])[C:2]([H:9])([H:10])[H:11]', inchi_key='NMJJFJNHVMGPGM-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651751', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[O:9][C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='DURPTKYDGMDSBL-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651966', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[O:9][C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='DURPTKYDGMDSBL-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651819', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[O:9][C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='DURPTKYDGMDSBL-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652034', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[O:9][C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='DURPTKYDGMDSBL-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651717', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[O:9][C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='DURPTKYDGMDSBL-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651932', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[O:9][C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='DURPTKYDGMDSBL-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651804', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[O:9][C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='DURPTKYDGMDSBL-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652019', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[O:9][C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='DURPTKYDGMDSBL-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651695', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[O:9][C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='DURPTKYDGMDSBL-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651910', cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[O:9][C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='DURPTKYDGMDSBL-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651787', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[O:8][C:6]([H:20])([H:21])[C:5]([H:18])([H:19])[O:7][H:22]', inchi_key='POAOYUHQDCAZBD-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652002', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[O:8][C:6]([H:20])([H:21])[C:5]([H:18])([H:19])[O:7][H:22]', inchi_key='POAOYUHQDCAZBD-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651800', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[O:8][C:6]([H:20])([H:21])[C:5]([H:18])([H:19])[O:7][H:22]', inchi_key='POAOYUHQDCAZBD-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652015', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[O:8][C:6]([H:20])([H:21])[C:5]([H:18])([H:19])[O:7][H:22]', inchi_key='POAOYUHQDCAZBD-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651886', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[O:8][C:6]([H:20])([H:21])[C:5]([H:18])([H:19])[O:7][H:22]', inchi_key='POAOYUHQDCAZBD-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652101', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[O:8][C:6]([H:20])([H:21])[C:5]([H:18])([H:19])[O:7][H:22]', inchi_key='POAOYUHQDCAZBD-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651699', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[O:8][C:6]([H:20])([H:21])[C:5]([H:18])([H:19])[O:7][H:22]', inchi_key='POAOYUHQDCAZBD-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651914', cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[O:8][C:6]([H:20])([H:21])[C:5]([H:18])([H:19])[O:7][H:22]', inchi_key='POAOYUHQDCAZBD-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651898', 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inchi_key='YKYONYBAUNKHLG-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652060', cmiles='[H:8][C:2]([H:9])([H:10])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13]', inchi_key='YKYONYBAUNKHLG-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651750', cmiles='[H:8][C:2]([H:9])([H:10])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13]', inchi_key='YKYONYBAUNKHLG-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651965', cmiles='[H:8][C:2]([H:9])([H:10])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13]', inchi_key='YKYONYBAUNKHLG-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651770', cmiles='[H:8][C:2]([H:9])([H:10])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13]', inchi_key='YKYONYBAUNKHLG-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651985', 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cmiles='[H:9][C:2]([H:10])([H:11])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='MCSINKKTEDDPNK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651709', cmiles='[H:9][C:2]([H:10])([H:11])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='MCSINKKTEDDPNK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651924', cmiles='[H:9][C:2]([H:10])([H:11])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='MCSINKKTEDDPNK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651718', cmiles='[H:9][C:2]([H:10])([H:11])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='MCSINKKTEDDPNK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651933', cmiles='[H:9][C:2]([H:10])([H:11])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='MCSINKKTEDDPNK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651875', cmiles='[H:9][C:2]([H:10])([H:11])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='MCSINKKTEDDPNK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652090', cmiles='[H:9][C:2]([H:10])([H:11])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='MCSINKKTEDDPNK-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651813', cmiles='[H:7][C:1](=[O:5])[O:6][C:4]([H:13])([H:14])[C:3]([H:11])([H:12])[C:2]([H:8])([H:9])[H:10]', inchi_key='KFNNIILCVOLYIR-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652028', cmiles='[H:7][C:1](=[O:5])[O:6][C:4]([H:13])([H:14])[C:3]([H:11])([H:12])[C:2]([H:8])([H:9])[H:10]', inchi_key='KFNNIILCVOLYIR-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651792', cmiles='[H:4][C:1]([H:5])([H:6])[C:2]([H:7])([H:8])[O:3][H:9]', inchi_key='LFQSCWFLJHTTHZ-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652007', cmiles='[H:4][C:1]([H:5])([H:6])[C:2]([H:7])([H:8])[O:3][H:9]', inchi_key='LFQSCWFLJHTTHZ-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651825', cmiles='[H:7][C:2]([H:8])([H:9])[C:1](=[O:5])[O:6][C:4]([H:13])([H:14])[C:3]([H:10])([H:11])[H:12]', inchi_key='XEKOWRVHYACXOJ-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652040', cmiles='[H:7][C:2]([H:8])([H:9])[C:1](=[O:5])[O:6][C:4]([H:13])([H:14])[C:3]([H:10])([H:11])[H:12]', inchi_key='XEKOWRVHYACXOJ-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651698', cmiles='[H:12][C:3]([H:13])([H:14])[C:6]([H:20])([H:21])[O:10][C:1](=[O:8])[C:5]([H:18])([H:19])[C:2](=[O:9])[O:11][C:7]([H:22])([H:23])[C:4]([H:15])([H:16])[H:17]', inchi_key='IYXGSMUGOJNHAZ-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651913', cmiles='[H:12][C:3]([H:13])([H:14])[C:6]([H:20])([H:21])[O:10][C:1](=[O:8])[C:5]([H:18])([H:19])[C:2](=[O:9])[O:11][C:7]([H:22])([H:23])[C:4]([H:15])([H:16])[H:17]', inchi_key='IYXGSMUGOJNHAZ-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651879', cmiles='[H:12][C:3]([H:13])([H:14])[C:6]([H:20])([H:21])[O:10][C:1](=[O:8])[C:5]([H:18])([H:19])[C:2](=[O:9])[O:11][C:7]([H:22])([H:23])[C:4]([H:15])([H:16])[H:17]', inchi_key='IYXGSMUGOJNHAZ-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652094', cmiles='[H:12][C:3]([H:13])([H:14])[C:6]([H:20])([H:21])[O:10][C:1](=[O:8])[C:5]([H:18])([H:19])[C:2](=[O:9])[O:11][C:7]([H:22])([H:23])[C:4]([H:15])([H:16])[H:17]', inchi_key='IYXGSMUGOJNHAZ-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651824', cmiles='[H:12][C:3]([H:13])([H:14])[C:6]([H:20])([H:21])[O:10][C:1](=[O:8])[C:5]([H:18])([H:19])[C:2](=[O:9])[O:11][C:7]([H:22])([H:23])[C:4]([H:15])([H:16])[H:17]', inchi_key='IYXGSMUGOJNHAZ-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652039', cmiles='[H:12][C:3]([H:13])([H:14])[C:6]([H:20])([H:21])[O:10][C:1](=[O:8])[C:5]([H:18])([H:19])[C:2](=[O:9])[O:11][C:7]([H:22])([H:23])[C:4]([H:15])([H:16])[H:17]', inchi_key='IYXGSMUGOJNHAZ-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651753', cmiles='[H:12][C:3]([H:13])([H:14])[C:6]([H:20])([H:21])[O:10][C:1](=[O:8])[C:5]([H:18])([H:19])[C:2](=[O:9])[O:11][C:7]([H:22])([H:23])[C:4]([H:15])([H:16])[H:17]', inchi_key='IYXGSMUGOJNHAZ-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651968', cmiles='[H:12][C:3]([H:13])([H:14])[C:6]([H:20])([H:21])[O:10][C:1](=[O:8])[C:5]([H:18])([H:19])[C:2](=[O:9])[O:11][C:7]([H:22])([H:23])[C:4]([H:15])([H:16])[H:17]', inchi_key='IYXGSMUGOJNHAZ-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651716', cmiles='[H:12][C:3]([H:13])([H:14])[C:6]([H:20])([H:21])[O:10][C:1](=[O:8])[C:5]([H:18])([H:19])[C:2](=[O:9])[O:11][C:7]([H:22])([H:23])[C:4]([H:15])([H:16])[H:17]', inchi_key='IYXGSMUGOJNHAZ-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651931', cmiles='[H:12][C:3]([H:13])([H:14])[C:6]([H:20])([H:21])[O:10][C:1](=[O:8])[C:5]([H:18])([H:19])[C:2](=[O:9])[O:11][C:7]([H:22])([H:23])[C:4]([H:15])([H:16])[H:17]', inchi_key='IYXGSMUGOJNHAZ-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651762', cmiles='[H:8][C:1]([H:9])([H:10])[C:5]([H:20])([H:21])[O:7][C:6]([C:2]([H:11])([H:12])[H:13])([C:3]([H:14])([H:15])[H:16])[C:4]([H:17])([H:18])[H:19]', inchi_key='NUMQCACRALPSHD-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651977', cmiles='[H:8][C:1]([H:9])([H:10])[C:5]([H:20])([H:21])[O:7][C:6]([C:2]([H:11])([H:12])[H:13])([C:3]([H:14])([H:15])[H:16])[C:4]([H:17])([H:18])[H:19]', inchi_key='NUMQCACRALPSHD-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651830', cmiles='[H:6][C:1](=[O:4])[O:5][C:3]([H:10])([H:11])[C:2]([H:7])([H:8])[H:9]', inchi_key='WBJINCZRORDGAQ-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652045', cmiles='[H:6][C:1](=[O:4])[O:5][C:3]([H:10])([H:11])[C:2]([H:7])([H:8])[H:9]', inchi_key='WBJINCZRORDGAQ-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651847', cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[O:6][C:4]([H:14])([H:15])[C:3]([H:12])([H:13])[O:5][H:16]', inchi_key='ZNQVEEAIQZEUHB-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652062', cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[O:6][C:4]([H:14])([H:15])[C:3]([H:12])([H:13])[O:5][H:16]', inchi_key='ZNQVEEAIQZEUHB-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651721', cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[O:6][C:4]([H:14])([H:15])[C:3]([H:12])([H:13])[O:5][H:16]', inchi_key='ZNQVEEAIQZEUHB-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651936', cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[O:6][C:4]([H:14])([H:15])[C:3]([H:12])([H:13])[O:5][H:16]', inchi_key='ZNQVEEAIQZEUHB-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651849', cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[O:6][C:4]([H:14])([H:15])[C:3]([H:12])([H:13])[O:5][H:16]', inchi_key='ZNQVEEAIQZEUHB-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652064', cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[O:6][C:4]([H:14])([H:15])[C:3]([H:12])([H:13])[O:5][H:16]', inchi_key='ZNQVEEAIQZEUHB-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651815', cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[O:6][C:4]([H:14])([H:15])[C:3]([H:12])([H:13])[O:5][H:16]', inchi_key='ZNQVEEAIQZEUHB-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652030', cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[O:6][C:4]([H:14])([H:15])[C:3]([H:12])([H:13])[O:5][H:16]', inchi_key='ZNQVEEAIQZEUHB-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651731', cmiles='[H:10][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:12])[H:14])[O:9][C:8]([H:18])([H:19])[C:7]([H:15])([H:16])[H:17])[H:13])[H:11]', inchi_key='DLRJIFUOBPOJNS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651946', cmiles='[H:10][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:12])[H:14])[O:9][C:8]([H:18])([H:19])[C:7]([H:15])([H:16])[H:17])[H:13])[H:11]', inchi_key='DLRJIFUOBPOJNS-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651775', cmiles='[H:9][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:11])[H:13])[C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])[H:12])[H:10]', inchi_key='YNQLUTRBYVCPMQ-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651990', cmiles='[H:9][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:11])[H:13])[C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])[H:12])[H:10]', inchi_key='YNQLUTRBYVCPMQ-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651863', cmiles='[H:3][C:1]([H:4])([H:5])[O:2][H:6]', inchi_key='OKKJLVBELUTLKV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652078', cmiles='[H:3][C:1]([H:4])([H:5])[O:2][H:6]', inchi_key='OKKJLVBELUTLKV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651821', cmiles='[H:5][C:1](=[O:3])[O:4][C:2]([H:6])([H:7])[H:8]', inchi_key='TZIHFWKZFHZASV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32652036', cmiles='[H:5][C:1](=[O:3])[O:4][C:2]([H:6])([H:7])[H:8]', inchi_key='TZIHFWKZFHZASV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651691', cmiles='[H:9][C:1]([H:10])([H:11])[O:7][C:3]([H:14])([H:15])[C:5]([H:18])([H:19])[O:8][C:4]([H:16])([H:17])[C:2]([H:12])([H:13])[O:6][H:20]', inchi_key='SBASXUCJHJRPEV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651906', cmiles='[H:9][C:1]([H:10])([H:11])[O:7][C:3]([H:14])([H:15])[C:5]([H:18])([H:19])[O:8][C:4]([H:16])([H:17])[C:2]([H:12])([H:13])[O:6][H:20]', inchi_key='SBASXUCJHJRPEV-UHFFFAOYSA-N'), BasicResult(type='basic', record_id='32651783', 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inchi_key='XMGQYMWWDOXHJM-JTQLQIEINA-N'), BasicResult(type='basic', record_id=32651866, cmiles='[H:8][C:1]1([C:2]([C:4]([C:6]([C:5]([C:3]1([H:12])[H:13])([H:16])[H:17])([H:18])[C:7]([H:19])([H:20])[H:21])([H:14])[H:15])([H:10])[H:11])[H:9]', inchi_key='UAEPNZWRGJTJPN-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651773, cmiles='[H:6][C:1](=[C:2]([C:4]([H:10])([H:11])[H:12])[C:5]([H:13])([H:14])[H:15])[C:3]([H:7])([H:8])[H:9]', inchi_key='BKOOMYPCSUNDGP-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651862, cmiles='[H:10][C:3]([H:11])([H:12])[C:6]([H:19])([H:20])[C:1](=[O:8])[C:2](=[O:9])[C:7]([H:21])([C:4]([H:13])([H:14])[H:15])[C:5]([H:16])([H:17])[H:18]', inchi_key='VYDFLMCRLHTTEX-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651857, cmiles='[H:10][C:3]([H:11])([H:12])[C:6]([H:19])([H:20])[C:1](=[O:8])[C:2](=[O:9])[C:7]([H:21])([C:4]([H:13])([H:14])[H:15])[C:5]([H:16])([H:17])[H:18]', inchi_key='VYDFLMCRLHTTEX-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651893, cmiles='[H:10][C:3]([H:11])([H:12])[C:6]([H:19])([H:20])[C:1](=[O:8])[C:2](=[O:9])[C:7]([H:21])([C:4]([H:13])([H:14])[H:15])[C:5]([H:16])([H:17])[H:18]', inchi_key='VYDFLMCRLHTTEX-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651784, cmiles='[H:10][C:3]([H:11])([H:12])[C:6]([H:19])([H:20])[C:1](=[O:8])[C:2](=[O:9])[C:7]([H:21])([C:4]([H:13])([H:14])[H:15])[C:5]([H:16])([H:17])[H:18]', inchi_key='VYDFLMCRLHTTEX-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651700, cmiles='[H:10][C:3]([H:11])([H:12])[C:6]([H:19])([H:20])[C:1](=[O:8])[C:2](=[O:9])[C:7]([H:21])([C:4]([H:13])([H:14])[H:15])[C:5]([H:16])([H:17])[H:18]', inchi_key='VYDFLMCRLHTTEX-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651901, cmiles='[H:8][C:3]([H:9])([H:10])[C:1](=[O:6])[C:2](=[O:7])[C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]', inchi_key='TZMFJUDUGYTVRY-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651904, cmiles='[H:8][C:3]([H:9])([H:10])[C:1](=[O:6])[C:2](=[O:7])[C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]', inchi_key='TZMFJUDUGYTVRY-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651894, cmiles='[H:8][C:3]([H:9])([H:10])[C:1](=[O:6])[C:2](=[O:7])[C:5]([H:14])([H:15])[C:4]([H:11])([H:12])[H:13]', inchi_key='TZMFJUDUGYTVRY-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651777, cmiles='[H:6][C:2]([H:7])([H:8])[C:1](=[O:5])[C:4]([H:12])([H:13])[C:3]([H:9])([H:10])[H:11]', inchi_key='ZWEHNKRNPOVVGH-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651806, cmiles='[H:7][C:2]([H:8])([H:9])[C:4]([H:13])([H:14])[C:1](=[O:6])[C:5]([H:15])([H:16])[C:3]([H:10])([H:11])[H:12]', inchi_key='FDPIMTJIUBPUKL-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651885, cmiles='[H:7][C:2]([H:8])([H:9])[C:4]([H:13])([H:14])[C:1](=[O:5])[O:6][C:3]([H:10])([H:11])[H:12]', inchi_key='RJUFJBKOKNCXHH-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651785, cmiles='[H:7][C:1]([H:8])([H:9])[C:4]([H:16])([H:17])[C:5]([C:2]([H:10])([H:11])[H:12])([C:3]([H:13])([H:14])[H:15])[O:6][H:18]', inchi_key='MSXVEPNJUHWQHW-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651740, cmiles='[H:7][C:2]([H:8])([H:9])[C:1](=[O:6])[C:4]([H:13])([H:14])[C:5]([H:15])([H:16])[C:3]([H:10])([H:11])[H:12]', inchi_key='XNLICIUVMPYHGG-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651701, cmiles='[H:8][C:2]([H:9])([H:10])[C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:1](=[O:6])[O:7][C:3]([H:11])([H:12])[H:13]', inchi_key='UUIQMZJEGPQKFD-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651874, cmiles='[H:9][C:2]([H:10])([H:11])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:3]([H:12])([H:13])[H:14]', inchi_key='HNBDRPTVWVGKBR-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651737, cmiles='[H:9][C:2]([H:10])([H:11])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:3]([H:12])([H:13])[H:14]', inchi_key='HNBDRPTVWVGKBR-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651896, cmiles='[H:9][C:2]([H:10])([H:11])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:3]([H:12])([H:13])[H:14]', inchi_key='HNBDRPTVWVGKBR-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651746, cmiles='[H:9][C:2]([H:10])([H:11])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:3]([H:12])([H:13])[H:14]', inchi_key='HNBDRPTVWVGKBR-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651795, cmiles='[H:6][C:1]([H:7])([H:8])[C:3]([H:12])([H:13])[C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:2]([H:9])([H:10])[H:11]', inchi_key='OFBQJSOFQDEBGM-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651851, cmiles='[H:7][C:1](=[C:2]([H:9])[C:4]([H:13])([H:14])[C:6]([H:17])([H:18])[C:5]([H:15])([H:16])[C:3]([H:10])([H:11])[H:12])[H:8]', inchi_key='LIKMAJRDDDTEIG-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651870, cmiles='[H:7][C:1](=[C:2]([H:9])[C:4]([H:13])([H:14])[C:6]([H:17])([H:18])[C:5]([H:15])([H:16])[C:3]([H:10])([H:11])[H:12])[H:8]', inchi_key='LIKMAJRDDDTEIG-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651738, cmiles='[H:18][C@:5]12[C:4]([C@:6]([C:1](=[O:11])[C:7]1([C:9]([H:22])([H:23])[H:24])[C:10]([H:25])([H:26])[H:27])([C:3]([C:2]2([H:12])[H:13])([H:14])[H:15])[C:8]([H:19])([H:20])[H:21])([H:16])[H:17]', inchi_key='LHXDLQBQYFFVNW-OIBJUYFYNA-N'), BasicResult(type='basic', record_id=32651759, cmiles='[H:11][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:13])[C:7](=[O:10])[C:9]([H:18])([H:19])[H:20])[C:8]([H:15])([H:16])[H:17])[H:14])[H:12]', inchi_key='YXWWHNCQZBVZPV-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651724, cmiles='[H:10][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:12])[H:14])[C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[O:9][H:19])[H:13])[H:11]', inchi_key='WRMNZCZEMHIOCP-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651742, cmiles='[H:10][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:12])[H:14])[C:7]([H:15])([H:16])[C:8]([H:17])([H:18])[O:9][H:19])[H:13])[H:11]', inchi_key='WRMNZCZEMHIOCP-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651729, cmiles='[H:8][C:2]([H:9])([H:10])[C:1](=[O:7])[C:4]([H:14])([H:15])[C:6]([H:18])([H:19])[C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='QQZOPKMRPOGIEB-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651839, cmiles='[H:8][C:2]([H:9])([H:10])[C:1](=[O:7])[C:4]([H:14])([H:15])[C:6]([H:18])([H:19])[C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='QQZOPKMRPOGIEB-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651774, cmiles='[H:8][C:2]([H:9])([H:10])[C:1](=[O:7])[C:4]([H:14])([H:15])[C:6]([H:18])([H:19])[C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='QQZOPKMRPOGIEB-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651728, cmiles='[H:9][C:2]([H:10])([H:11])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:3]([H:12])([H:13])[H:14]', inchi_key='HNBDRPTVWVGKBR-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651723, cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:3]([H:13])([H:14])[H:15]', inchi_key='ICMAFTSLXCXHRK-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651726, cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:3]([H:13])([H:14])[H:15]', inchi_key='ICMAFTSLXCXHRK-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651761, cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:3]([H:13])([H:14])[H:15]', inchi_key='ICMAFTSLXCXHRK-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651703, cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:3]([H:13])([H:14])[H:15]', inchi_key='ICMAFTSLXCXHRK-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651812, cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:3]([H:13])([H:14])[H:15]', inchi_key='ICMAFTSLXCXHRK-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651797, cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:8])[C:4]([H:15])([H:16])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='CATSNJVOTSVZJV-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651725, cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:8])[C:4]([H:15])([H:16])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='CATSNJVOTSVZJV-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651745, cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:8])[C:4]([H:15])([H:16])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='CATSNJVOTSVZJV-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651719, cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:8])[C:4]([H:15])([H:16])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='CATSNJVOTSVZJV-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651739, cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:8])[C:4]([H:15])([H:16])[C:6]([H:19])([H:20])[C:7]([H:21])([H:22])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='CATSNJVOTSVZJV-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651877, cmiles='[H:7][C:1]([H:8])([H:9])[C:3]([H:13])([H:14])[C:5]([H:17])([H:18])[C:6]([H:19])([H:20])[C:4]([H:15])([H:16])[C:2]([H:10])([H:11])[H:12]', inchi_key='VLKZOEOYAKHREP-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651852, cmiles='[H:8][C:1]([H:9])([H:10])[C:3]([H:14])([H:15])[C:5]([H:18])([H:19])[C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:2]([H:11])([H:12])[H:13]', inchi_key='IMNFDUFMRHMDMM-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651856, cmiles='[H:8][C:1]([H:9])([H:10])[C:3]([H:14])([H:15])[C:5]([H:18])([H:19])[C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:4]([H:16])([H:17])[C:2]([H:11])([H:12])[H:13]', inchi_key='IMNFDUFMRHMDMM-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651705, cmiles='[H:9][C:1]([H:10])([H:11])[C:3]([H:15])([H:16])[C:5]([H:19])([H:20])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:6]([H:21])([H:22])[C:4]([H:17])([H:18])[C:2]([H:12])([H:13])[H:14]', inchi_key='TVMXDCGIABBOFY-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651842, cmiles='[H:9][C:1]([H:10])([H:11])[C:3]([H:15])([H:16])[C:5]([H:19])([H:20])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:6]([H:21])([H:22])[C:4]([H:17])([H:18])[C:2]([H:12])([H:13])[H:14]', inchi_key='TVMXDCGIABBOFY-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651744, cmiles='[H:9][C:1]([H:10])([H:11])[C:3]([H:15])([H:16])[C:5]([H:19])([H:20])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:6]([H:21])([H:22])[C:4]([H:17])([H:18])[C:2]([H:12])([H:13])[H:14]', inchi_key='TVMXDCGIABBOFY-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651864, cmiles='[H:9][C:1]([H:10])([H:11])[C:3]([H:15])([H:16])[C:5]([H:19])([H:20])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:6]([H:21])([H:22])[C:4]([H:17])([H:18])[C:2]([H:12])([H:13])[H:14]', inchi_key='TVMXDCGIABBOFY-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651713, cmiles='[H:9][C:1]([H:10])([H:11])[C:3]([H:15])([H:16])[C:5]([H:19])([H:20])[C:7]([H:23])([H:24])[C:8]([H:25])([H:26])[C:6]([H:21])([H:22])[C:4]([H:17])([H:18])[C:2]([H:12])([H:13])[H:14]', inchi_key='TVMXDCGIABBOFY-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651730, cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[C:9]([H:28])([H:29])[C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='BKIMMITUMNQMOS-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651707, cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[C:9]([H:28])([H:29])[C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='BKIMMITUMNQMOS-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651754, cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[C:9]([H:28])([H:29])[C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='BKIMMITUMNQMOS-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651853, cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[C:9]([H:28])([H:29])[C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='BKIMMITUMNQMOS-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651902, cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[C:9]([H:28])([H:29])[C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='BKIMMITUMNQMOS-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651796, cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][H:18]', inchi_key='AMQJEAYHLZJPGS-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651880, cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][H:18]', inchi_key='AMQJEAYHLZJPGS-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651760, cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[C:3]([H:12])([H:13])[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[O:6][H:18]', inchi_key='AMQJEAYHLZJPGS-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651868, cmiles='[H:6][C:1]([H:7])([H:8])[C:2]([H:9])([H:10])[C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[O:5][H:15]', inchi_key='LRHPLDYGYMQRHN-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651780, cmiles='[H:6][C:1]([H:7])([H:8])[C:2]([H:9])([H:10])[C:3]([H:11])([H:12])[C:4]([H:13])([H:14])[O:5][H:15]', inchi_key='LRHPLDYGYMQRHN-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651850, cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14]', inchi_key='DKPFZGUDAPQIHT-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651876, cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14]', inchi_key='DKPFZGUDAPQIHT-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651883, cmiles='[H:9][C:2]([H:10])([H:11])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:4]([H:15])([H:16])[C:3]([H:12])([H:13])[H:14]', inchi_key='DKPFZGUDAPQIHT-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651695, cmiles='[H:10][C:1]([H:11])([H:12])[C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[C:7]([H:24])([H:25])[O:9][C:8]([H:26])([H:27])[C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[C:2]([H:13])([H:14])[H:15]', inchi_key='DURPTKYDGMDSBL-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651787, cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[O:8][C:6]([H:20])([H:21])[C:5]([H:18])([H:19])[O:7][H:22]', inchi_key='POAOYUHQDCAZBD-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651800, cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[O:8][C:6]([H:20])([H:21])[C:5]([H:18])([H:19])[O:7][H:22]', inchi_key='POAOYUHQDCAZBD-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651903, cmiles='[H:7][C:1]([H:8])([C:3]([H:11])([C:2]([H:9])([H:10])[O:5][H:13])[O:6][H:14])[O:4][H:12]', inchi_key='PEDCQBHIVMGVHV-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651833, cmiles='[H:7][C:1]([H:8])([C:3]([H:11])([C:2]([H:9])([H:10])[O:5][H:13])[O:6][H:14])[O:4][H:12]', inchi_key='PEDCQBHIVMGVHV-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651858, cmiles='[H:7][C:1]([H:8])([C:3]([H:11])([C:2]([H:9])([H:10])[O:5][H:13])[O:6][H:14])[O:4][H:12]', inchi_key='PEDCQBHIVMGVHV-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651900, cmiles='[H:7][C:2]1([C:1](=[O:6])[C:3]([C:5]([C:4]1([H:11])[H:12])([H:13])[H:14])([H:9])[H:10])[H:8]', inchi_key='BGTOWKSIORTVQH-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651735, cmiles='[H:8][C:2]1([C:1](=[O:7])[C:3]([C:5]([C:6]([C:4]1([H:12])[H:13])([H:16])[H:17])([H:14])[H:15])([H:10])[H:11])[H:9]', inchi_key='JHIVVAPYMSGYDF-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651869, cmiles='[H:9][C:2]1([C:1](=[O:8])[C:3]([C:5]([C:7]([C:6]([C:4]1([H:13])[H:14])([H:17])[H:18])([H:19])[H:20])([H:15])[H:16])([H:11])[H:12])[H:10]', inchi_key='CGZZMOTZOONQIA-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651826, cmiles='[H:6][C:2]([H:7])([H:8])[C:1](=[O:4])[O:5][C:3]([H:9])([H:10])[H:11]', inchi_key='KXKVLQRXCPHEJC-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651840, cmiles='[H:7][C:1]([H:8])([H:9])[C:5]([C:2]([H:10])([H:11])[H:12])([C:3]([H:13])([H:14])[H:15])[O:6][C:4]([H:16])([H:17])[H:18]', inchi_key='BZLVMXJERCGZMT-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651768, cmiles='[H:8][C:2]([H:9])([H:10])[C:4]([H:14])([H:15])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='FKRCODPIKNYEAC-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651832, cmiles='[H:8][C:2]([H:9])([H:10])[C:4]([H:14])([H:15])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='FKRCODPIKNYEAC-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651805, cmiles='[H:8][C:2]([H:9])([H:10])[C:4]([H:14])([H:15])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='FKRCODPIKNYEAC-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651878, cmiles='[H:8][C:2]([H:9])([H:10])[C:4]([H:14])([H:15])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='FKRCODPIKNYEAC-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651727, cmiles='[H:8][C:2]([H:9])([H:10])[C:4]([H:14])([H:15])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:3]([H:11])([H:12])[H:13]', inchi_key='FKRCODPIKNYEAC-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651782, cmiles='[H:9][C:1]([H:10])([H:11])[C:5]([H:21])([H:22])[C:7]([C:3]([H:15])([H:16])[H:17])([C:4]([H:18])([H:19])[H:20])[O:8][C:6]([H:23])([H:24])[C:2]([H:12])([H:13])[H:14]', inchi_key='KFRVYYGHSPLXSZ-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651693, cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:3]([H:13])([H:14])[H:15]', inchi_key='HUAZGNHGCJGYNP-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651747, cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:3]([H:13])([H:14])[H:15]', inchi_key='HUAZGNHGCJGYNP-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651831, cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:3]([H:13])([H:14])[H:15]', inchi_key='HUAZGNHGCJGYNP-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651835, cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:3]([H:13])([H:14])[H:15]', inchi_key='HUAZGNHGCJGYNP-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651855, cmiles='[H:10][C:2]([H:11])([H:12])[C:5]([H:18])([H:19])[C:4]([H:16])([H:17])[C:1](=[O:8])[O:9][C:7]([H:22])([H:23])[C:6]([H:20])([H:21])[C:3]([H:13])([H:14])[H:15]', inchi_key='HUAZGNHGCJGYNP-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651886, cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[O:8][C:6]([H:20])([H:21])[C:5]([H:18])([H:19])[O:7][H:22]', inchi_key='POAOYUHQDCAZBD-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651699, cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[O:8][C:6]([H:20])([H:21])[C:5]([H:18])([H:19])[O:7][H:22]', inchi_key='POAOYUHQDCAZBD-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651898, cmiles='[H:9][C:1]([H:10])([H:11])[C:2]([H:12])([H:13])[C:3]([H:14])([H:15])[C:4]([H:16])([H:17])[O:8][C:6]([H:20])([H:21])[C:5]([H:18])([H:19])[O:7][H:22]', inchi_key='POAOYUHQDCAZBD-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651710, cmiles='[H:5][C:1]([H:6])([H:7])[C:2]([H:8])([H:9])[C:3]([H:10])([H:11])[O:4][H:12]', inchi_key='BDERNNFJNOPAEC-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651845, cmiles='[H:8][C:2]([H:9])([H:10])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13]', inchi_key='YKYONYBAUNKHLG-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651750, cmiles='[H:8][C:2]([H:9])([H:10])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13]', inchi_key='YKYONYBAUNKHLG-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651770, cmiles='[H:8][C:2]([H:9])([H:10])[C:1](=[O:6])[O:7][C:5]([H:16])([H:17])[C:4]([H:14])([H:15])[C:3]([H:11])([H:12])[H:13]', inchi_key='YKYONYBAUNKHLG-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651752, cmiles='[H:9][C:2]([H:10])([H:11])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='MCSINKKTEDDPNK-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651801, cmiles='[H:9][C:2]([H:10])([H:11])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='MCSINKKTEDDPNK-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651709, cmiles='[H:9][C:2]([H:10])([H:11])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='MCSINKKTEDDPNK-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651718, cmiles='[H:9][C:2]([H:10])([H:11])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='MCSINKKTEDDPNK-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651875, cmiles='[H:9][C:2]([H:10])([H:11])[C:4]([H:15])([H:16])[C:1](=[O:7])[O:8][C:6]([H:19])([H:20])[C:5]([H:17])([H:18])[C:3]([H:12])([H:13])[H:14]', inchi_key='MCSINKKTEDDPNK-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651813, cmiles='[H:7][C:1](=[O:5])[O:6][C:4]([H:13])([H:14])[C:3]([H:11])([H:12])[C:2]([H:8])([H:9])[H:10]', inchi_key='KFNNIILCVOLYIR-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651792, cmiles='[H:4][C:1]([H:5])([H:6])[C:2]([H:7])([H:8])[O:3][H:9]', inchi_key='LFQSCWFLJHTTHZ-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651825, cmiles='[H:7][C:2]([H:8])([H:9])[C:1](=[O:5])[O:6][C:4]([H:13])([H:14])[C:3]([H:10])([H:11])[H:12]', inchi_key='XEKOWRVHYACXOJ-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651698, cmiles='[H:12][C:3]([H:13])([H:14])[C:6]([H:20])([H:21])[O:10][C:1](=[O:8])[C:5]([H:18])([H:19])[C:2](=[O:9])[O:11][C:7]([H:22])([H:23])[C:4]([H:15])([H:16])[H:17]', inchi_key='IYXGSMUGOJNHAZ-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651879, cmiles='[H:12][C:3]([H:13])([H:14])[C:6]([H:20])([H:21])[O:10][C:1](=[O:8])[C:5]([H:18])([H:19])[C:2](=[O:9])[O:11][C:7]([H:22])([H:23])[C:4]([H:15])([H:16])[H:17]', inchi_key='IYXGSMUGOJNHAZ-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651824, cmiles='[H:12][C:3]([H:13])([H:14])[C:6]([H:20])([H:21])[O:10][C:1](=[O:8])[C:5]([H:18])([H:19])[C:2](=[O:9])[O:11][C:7]([H:22])([H:23])[C:4]([H:15])([H:16])[H:17]', inchi_key='IYXGSMUGOJNHAZ-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651753, cmiles='[H:12][C:3]([H:13])([H:14])[C:6]([H:20])([H:21])[O:10][C:1](=[O:8])[C:5]([H:18])([H:19])[C:2](=[O:9])[O:11][C:7]([H:22])([H:23])[C:4]([H:15])([H:16])[H:17]', inchi_key='IYXGSMUGOJNHAZ-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651716, cmiles='[H:12][C:3]([H:13])([H:14])[C:6]([H:20])([H:21])[O:10][C:1](=[O:8])[C:5]([H:18])([H:19])[C:2](=[O:9])[O:11][C:7]([H:22])([H:23])[C:4]([H:15])([H:16])[H:17]', inchi_key='IYXGSMUGOJNHAZ-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651762, cmiles='[H:8][C:1]([H:9])([H:10])[C:5]([H:20])([H:21])[O:7][C:6]([C:2]([H:11])([H:12])[H:13])([C:3]([H:14])([H:15])[H:16])[C:4]([H:17])([H:18])[H:19]', inchi_key='NUMQCACRALPSHD-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651830, cmiles='[H:6][C:1](=[O:4])[O:5][C:3]([H:10])([H:11])[C:2]([H:7])([H:8])[H:9]', inchi_key='WBJINCZRORDGAQ-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651815, cmiles='[H:7][C:1]([H:8])([H:9])[C:2]([H:10])([H:11])[O:6][C:4]([H:14])([H:15])[C:3]([H:12])([H:13])[O:5][H:16]', inchi_key='ZNQVEEAIQZEUHB-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651731, cmiles='[H:10][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:12])[H:14])[O:9][C:8]([H:18])([H:19])[C:7]([H:15])([H:16])[H:17])[H:13])[H:11]', inchi_key='DLRJIFUOBPOJNS-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651775, cmiles='[H:9][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:11])[H:13])[C:8]([H:17])([H:18])[C:7]([H:14])([H:15])[H:16])[H:12])[H:10]', inchi_key='YNQLUTRBYVCPMQ-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651863, cmiles='[H:3][C:1]([H:4])([H:5])[O:2][H:6]', inchi_key='OKKJLVBELUTLKV-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651821, cmiles='[H:5][C:1](=[O:3])[O:4][C:2]([H:6])([H:7])[H:8]', inchi_key='TZIHFWKZFHZASV-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651691, cmiles='[H:9][C:1]([H:10])([H:11])[O:7][C:3]([H:14])([H:15])[C:5]([H:18])([H:19])[O:8][C:4]([H:16])([H:17])[C:2]([H:12])([H:13])[O:6][H:20]', inchi_key='SBASXUCJHJRPEV-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651783, cmiles='[H:9][C:1]([H:10])([H:11])[O:7][C:3]([H:14])([H:15])[C:5]([H:18])([H:19])[O:8][C:4]([H:16])([H:17])[C:2]([H:12])([H:13])[O:6][H:20]', inchi_key='SBASXUCJHJRPEV-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651841, cmiles='[H:9][C:1]([H:10])([H:11])[O:7][C:3]([H:14])([H:15])[C:5]([H:18])([H:19])[O:8][C:4]([H:16])([H:17])[C:2]([H:12])([H:13])[O:6][H:20]', inchi_key='SBASXUCJHJRPEV-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651712, cmiles='[H:9][C:1]([H:10])([H:11])[O:7][C:3]([H:14])([H:15])[C:5]([H:18])([H:19])[O:8][C:4]([H:16])([H:17])[C:2]([H:12])([H:13])[O:6][H:20]', inchi_key='SBASXUCJHJRPEV-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651892, cmiles='[H:9][C:1]([H:10])([H:11])[O:7][C:3]([H:14])([H:15])[C:5]([H:18])([H:19])[O:8][C:4]([H:16])([H:17])[C:2]([H:12])([H:13])[O:6][H:20]', inchi_key='SBASXUCJHJRPEV-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651793, cmiles='[H:10][C:1]([H:11])([H:12])[O:7][C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[O:9][C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[O:8][C:2]([H:13])([H:14])[H:15]', inchi_key='SBZXBUIDTXKZTM-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651799, cmiles='[H:10][C:1]([H:11])([H:12])[O:7][C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[O:9][C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[O:8][C:2]([H:13])([H:14])[H:15]', inchi_key='SBZXBUIDTXKZTM-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651899, cmiles='[H:10][C:1]([H:11])([H:12])[O:7][C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[O:9][C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[O:8][C:2]([H:13])([H:14])[H:15]', inchi_key='SBZXBUIDTXKZTM-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651891, cmiles='[H:10][C:1]([H:11])([H:12])[O:7][C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[O:9][C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[O:8][C:2]([H:13])([H:14])[H:15]', inchi_key='SBZXBUIDTXKZTM-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651817, cmiles='[H:10][C:1]([H:11])([H:12])[O:7][C:3]([H:16])([H:17])[C:5]([H:20])([H:21])[O:9][C:6]([H:22])([H:23])[C:4]([H:18])([H:19])[O:8][C:2]([H:13])([H:14])[H:15]', inchi_key='SBZXBUIDTXKZTM-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651897, cmiles='[H:9][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:11])[H:13])[O:8][C:7]([H:14])([H:15])[H:16])[H:12])[H:10]', inchi_key='RDOXTESZEPMUJZ-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651859, cmiles='[H:9][c:1]1[c:2]([c:6]([c:4]([c:3]([c:5]1[C:7]([H:13])([H:14])[H:15])[H:11])[H:12])[C:8]([H:16])([H:17])[H:18])[H:10]', inchi_key='URLKBWYHVLBVBO-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651837, cmiles='[H:8][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:10])[H:12])[C:7]([H:13])([H:14])[H:15])[H:11])[H:9]', inchi_key='YXFVVABEGXRONW-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651702, cmiles='[H:9][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:11])[C:7]([H:13])([H:14])[H:15])[C:8]([H:16])([H:17])[H:18])[H:12])[H:10]', inchi_key='CTQNGGLPUBDAKN-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651769, cmiles='[H:15][c:1]1[c:3]([c:7]([c:11]([c:8]([c:4]1[H:18])[H:22])[C:13](=[O:14])[c:12]2[c:9]([c:5]([c:2]([c:6]([c:10]2[H:24])[H:20])[H:16])[H:19])[H:23])[H:21])[H:17]', inchi_key='RWCCWEUUXYIKHB-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651732, cmiles='[H:9][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:11])[H:13])[C:7](=[O:8])[H:14])[H:12])[H:10]', inchi_key='HUMNYLRZRPPJDN-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651808, cmiles='[H:10][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:12])[H:14])[O:9][C:7](=[O:8])[H:15])[H:13])[H:11]', inchi_key='GEOWCLRLLWTHDN-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651798, cmiles='[H:8][C:1]([H:9])([C:3]([H:12])([H:13])[O:7][C:4]([H:14])([H:15])[C:2]([H:10])([H:11])[O:6][H:17])[O:5][H:16]', inchi_key='MTHSVFCYNBDYFN-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651711, cmiles='[H:8][C:1]([H:9])([C:3]([H:12])([H:13])[O:7][C:4]([H:14])([H:15])[C:2]([H:10])([H:11])[O:6][H:17])[O:5][H:16]', inchi_key='MTHSVFCYNBDYFN-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651809, cmiles='[H:11][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:13])[H:15])[C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[O:10][H:22])[H:14])[H:12]', inchi_key='VAJVDSVGBWFCLW-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651781, cmiles='[H:11][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:13])[H:15])[C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[O:10][H:22])[H:14])[H:12]', inchi_key='VAJVDSVGBWFCLW-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651756, cmiles='[H:11][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:13])[H:15])[C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[O:10][H:22])[H:14])[H:12]', inchi_key='VAJVDSVGBWFCLW-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651794, cmiles='[H:11][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:13])[H:15])[C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[O:10][H:22])[H:14])[H:12]', inchi_key='VAJVDSVGBWFCLW-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651749, cmiles='[H:11][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:13])[H:15])[C:7]([H:16])([H:17])[C:8]([H:18])([H:19])[C:9]([H:20])([H:21])[O:10][H:22])[H:14])[H:12]', inchi_key='VAJVDSVGBWFCLW-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651696, cmiles='[H:6][C:1]([H:7])([C:2]([H:8])([H:9])[O:4][H:12])[C:3]([H:10])([H:11])[O:5][H:13]', inchi_key='YPFDHNVEDLHUCE-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651748, cmiles='[H:6][C:1]([H:7])([C:2]([H:8])([H:9])[O:4][H:12])[C:3]([H:10])([H:11])[O:5][H:13]', inchi_key='YPFDHNVEDLHUCE-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651838, cmiles='[H:6][C:1]([H:7])([C:2]([H:8])([H:9])[O:4][H:12])[C:3]([H:10])([H:11])[O:5][H:13]', inchi_key='YPFDHNVEDLHUCE-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651816, cmiles='[H:6][C:1]([H:7])([C:2]([H:8])([H:9])[O:4][H:12])[C:3]([H:10])([H:11])[O:5][H:13]', inchi_key='YPFDHNVEDLHUCE-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651867, cmiles='[H:5][C:1]([H:6])([C:2]([H:7])([H:8])[O:4][H:10])[O:3][H:9]', inchi_key='LYCAIKOWRPUZTN-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651871, cmiles='[H:8][C:1]([H:9])([C:3]([H:12])([H:13])[O:7][C:4]([H:14])([H:15])[C:2]([H:10])([H:11])[O:6][H:17])[O:5][H:16]', inchi_key='MTHSVFCYNBDYFN-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651843, cmiles='[H:8][C:1]([H:9])([C:3]([H:12])([H:13])[O:7][C:4]([H:14])([H:15])[C:2]([H:10])([H:11])[O:6][H:17])[O:5][H:16]', inchi_key='MTHSVFCYNBDYFN-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651820, cmiles='[H:8][C:1]([H:9])([C:3]([H:12])([H:13])[O:7][C:4]([H:14])([H:15])[C:2]([H:10])([H:11])[O:6][H:17])[O:5][H:16]', inchi_key='MTHSVFCYNBDYFN-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651829, cmiles='[H:9][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:11])[H:13])[C:7]([H:14])([H:15])[O:8][H:16])[H:12])[H:10]', inchi_key='WVDDGKGOMKODPV-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651772, cmiles='[H:8][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:10])[H:12])[O:7][H:13])[H:11])[H:9]', inchi_key='ISWSIDIOOBJBQZ-UHFFFAOYNA-N'), BasicResult(type='basic', record_id=32651722, cmiles='[H:7][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:9])[H:11])[H:12])[H:10])[H:8]', inchi_key='UHOVQNZJYSORNB-UHFFFAOYNA-N')]}, provenance={}, type='BasicResultCollection')" + ] }, "execution_count": 5, "metadata": {}, @@ -251,18 +260,11 @@ "\n", "# re-load the serialized result collection\n", "BasicResultCollection.parse_file(\"energy-result-collection.json\")" - ], - "metadata": { - "collapsed": false, - "pycharm": { - "name": "#%%\n" - } - } + ] }, { "cell_type": "markdown", "metadata": { - "collapsed": false, "pycharm": { "name": "#%% md\n" } @@ -275,10 +277,17 @@ { "cell_type": "code", "execution_count": 6, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, "outputs": [ { "data": { - "text/plain": "dict_keys(['https://api.qcarchive.molssi.org:443/'])" + "text/plain": [ + "dict_keys(['https://api.qcarchive.molssi.org:443/'])" + ] }, "execution_count": 6, "metadata": {}, @@ -287,36 +296,45 @@ ], "source": [ "torsion_drive_result_collection.entries.keys()" - ], - "metadata": { - "collapsed": false, - "pycharm": { - "name": "#%%\n" - } - } + ] }, { "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, "source": [ "This allows results generated by multiple different servers (e.g. a local fractal instance and the public QCArchive\n", "server) to be stored in a single result collection object.\n", "\n", "The references to the actual data are then stored in corresponding lists:" - ], - "metadata": { - "collapsed": false, - "pycharm": { - "name": "#%% md\n" - } - } + ] }, { "cell_type": "code", "execution_count": 7, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, "outputs": [ { "data": { - "text/plain": "[TorsionDriveResult(type='torsion', record_id='21272352', cmiles='[H:13][c:1]1[c:2]([c:7]([n:12][c:10]([c:5]1[H:17])[c:9]2[c:4]([c:3]([c:6]([n:11][c:8]2[H:20])[H:18])[H:15])[H:16])[H:19])[H:14]', inchi_key='VEKIYFGCEAJDDT-UHFFFAOYSA-N'),\n TorsionDriveResult(type='torsion', record_id='21272353', cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[N:11]2[C:9](=[C:7]([C:8](=[C:10]2[H:20])[H:18])[H:17])[H:19])[H:15])[H:13]', inchi_key='GEZGAZKEOUKLBR-UHFFFAOYSA-N'),\n TorsionDriveResult(type='torsion', record_id='21272354', cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[N:11]2[C:8](=[C:7]([C:9](=[N:10]2)[H:19])[H:17])[H:18])[H:15])[H:13]', inchi_key='WITMXBRCQWOZPX-UHFFFAOYSA-N'),\n TorsionDriveResult(type='torsion', record_id='21272355', cmiles='[H:13][c:1]1[c:2]([c:4]([c:8]([c:5]([c:3]1[H:15])[H:17])[c:9]2[n:11][c:6]([n:10][c:7]([n:12]2)[H:19])[H:18])[H:16])[H:14]', inchi_key='RXELBMYKBFKHSM-UHFFFAOYSA-N'),\n TorsionDriveResult(type='torsion', record_id='21272356', cmiles='[H:12][c:1]1[c:2]([n:9][c:4]([n:10][c:3]1[H:14])[C:8]2=[C:7]([O:11][C:6](=[C:5]2[H:15])[H:16])[H:17])[H:13]', inchi_key='HJYDEDBYVGBWIJ-UHFFFAOYSA-N'),\n TorsionDriveResult(type='torsion', record_id='21272357', cmiles='[H:13][c:1]1[c:3]([n:9][c:7]([n:10][c:4]1[H:16])[c:8]2[n:11][c:5]([c:2]([c:6]([n:12]2)[H:18])[H:14])[H:17])[H:15]', inchi_key='HKOAFLAGUQUJQG-UHFFFAOYSA-N'),\n TorsionDriveResult(type='torsion', record_id='21272358', cmiles='[H:12][c:1]1[c:2]([n:9][c:4]([n:10][c:3]1[H:14])[C:8]2=[C:6]([C:5](=[C:7]([S:11]2)[H:17])[H:15])[H:16])[H:13]', inchi_key='ROZONHXKGSVJFN-UHFFFAOYSA-N'),\n TorsionDriveResult(type='torsion', record_id='21272359', cmiles='[H:12][c:1]1[c:2]([n:9][c:4]([n:10][c:3]1[H:14])[C:8]2=[C:6]([C:5](=[C:7]([N:11]2[H:18])[H:17])[H:15])[H:16])[H:13]', inchi_key='BAJCRPRPWGNRKM-UHFFFAOYSA-N'),\n TorsionDriveResult(type='torsion', record_id='21272360', cmiles='[H:12][c:1]1[c:2]([n:9][c:4]([n:10][c:3]1[H:14])[C:8]2=[C:6]([C:5](=[C:7]([O:11]2)[H:17])[H:15])[H:16])[H:13]', inchi_key='LKQWUJWBYVAURT-UHFFFAOYSA-N'),\n TorsionDriveResult(type='torsion', record_id='21272361', cmiles='[H:13][C:1]1=[C:2]([C:8](=[O:12])[N:11]([C:6](=[C:3]1[H:15])[C:7]2=[N:9][C:4](=[C:5]([N:10]2[H:18])[H:17])[H:16])[H:19])[H:14]', inchi_key='ZKHASKWVHRESCJ-UHFFFAOYSA-N')]" + "text/plain": [ + "[TorsionDriveResult(type='torsion', record_id=21272379, cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:9]2=[C:7]([C:8](=[N:10][N:11]2[H:19])[H:18])[H:17])[H:15])[H:13]', inchi_key='OEDUIFSDODUDRK-WXRBYKJCNA-N'),\n", + " TorsionDriveResult(type='torsion', record_id=21272436, cmiles='[H:13][c:1]1[c:2]([c:5]([c:10]([c:6]([c:3]1[H:15])[H:18])[c:11]2[c:7]([c:4]([c:8]([n:12][c:9]2[H:21])[H:20])[H:16])[H:19])[H:17])[H:14]', inchi_key='HJKGBRPNSJADMB-UHFFFAOYNA-N'),\n", + " TorsionDriveResult(type='torsion', record_id=21272437, cmiles='[H:13][c:1]1[c:2]([c:5]([c:9]([c:6]([c:3]1[H:15])[H:18])[c:10]2[c:7]([c:4]([c:8]([n:11][n:12]2)[H:20])[H:16])[H:19])[H:17])[H:14]', inchi_key='XWSSUYOEOWLFEI-UHFFFAOYNA-N'),\n", + " TorsionDriveResult(type='torsion', record_id=21272380, cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:7]2=[N:8][N:9]=[N:10][N:11]2[H:17])[H:15])[H:13]', inchi_key='MARUHZGHZWCEQU-FZOZFQFYNA-N'),\n", + " TorsionDriveResult(type='torsion', record_id=21272389, cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:9]2=[N:10][O:11][C:8](=[C:7]2[H:17])[H:18])[H:15])[H:13]', inchi_key='ZBRDJMFLJXFIGJ-UHFFFAOYNA-N'),\n", + " TorsionDriveResult(type='torsion', record_id=21272391, cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[N:11]2[C:8](=[C:7]([N:10]=[C:9]2[H:19])[H:17])[H:18])[H:15])[H:13]', inchi_key='SEULWJSKCVACTH-UHFFFAOYNA-N'),\n", + " TorsionDriveResult(type='torsion', record_id=21272401, cmiles='[H:12][c:1]1[c:2]([c:4]([c:6]([c:5]([c:3]1[H:14])[H:16])[C:10]2=[C:9]([O:11][C:8](=[C:7]2[H:17])[H:18])[H:19])[H:15])[H:13]', inchi_key='BNANPEQZOWHZKY-UHFFFAOYNA-N'),\n", + " TorsionDriveResult(type='torsion', record_id=21272359, cmiles='[H:12][c:1]1[c:2]([n:9][c:4]([n:10][c:3]1[H:14])[C:8]2=[C:6]([C:5](=[C:7]([N:11]2[H:18])[H:17])[H:15])[H:16])[H:13]', inchi_key='BAJCRPRPWGNRKM-UHFFFAOYNA-N'),\n", + " TorsionDriveResult(type='torsion', record_id=21272428, cmiles='[H:13][C:1]1=[C:2]([C:9](=[O:11])[N:10]([C:7](=[C:4]1[H:16])[C:8]2=[C:5]([C:3](=[C:6]([S:12]2)[H:18])[H:15])[H:17])[H:19])[H:14]', inchi_key='OYXVCXRBUVWISS-KZFATGLANA-N'),\n", + " TorsionDriveResult(type='torsion', record_id=21272432, cmiles='[H:13][C:1]1=[C:2]([C:9](=[O:11])[N:10]([C:8](=[C:3]1[H:15])[C:7]2=[C:6]([O:12][C:5](=[C:4]2[H:16])[H:17])[H:18])[H:19])[H:14]', inchi_key='KCBAOFOKUAYWRY-KZFATGLANA-N')]" + ] }, "execution_count": 7, "metadata": {}, @@ -325,16 +343,15 @@ ], "source": [ "torsion_drive_result_collection.entries[qc_client.address][:10]" - ], - "metadata": { - "collapsed": false, - "pycharm": { - "name": "#%%\n" - } - } + ] }, { "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, "source": [ "After running the above command, notice that the entries stored in the collection are not the actual result\n", "records generated and stored on the server, but rather a reference to them. In particular, the unique ID of the record is stored along with a SMILES depiction of the molecule the result was generated for.\n", @@ -345,21 +362,31 @@ "## Retrieving the result records\n", "\n", "The raw result record objects can be easily retrieved using the result collection objects:" - ], - "metadata": { - "collapsed": false, - "pycharm": { - "name": "#%% md\n" - } - } + ] }, { "cell_type": "code", "execution_count": 8, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, "outputs": [ { "data": { - "text/plain": "[(TorsionDriveRecord(id='21272352', status='COMPLETE'),\n Molecule with name '' and SMILES '[H]c1c(c(nc(c1[H])c2c(c(c(nc2[H])[H])[H])[H])[H])[H]'),\n (TorsionDriveRecord(id='21272353', status='COMPLETE'),\n Molecule with name '' and SMILES '[H]c1c(c(c(c(c1[H])[H])N2C(=C(C(=C2[H])[H])[H])[H])[H])[H]'),\n (TorsionDriveRecord(id='21272354', status='COMPLETE'),\n Molecule with name '' and SMILES '[H]c1c(c(c(c(c1[H])[H])N2C(=C(C(=N2)[H])[H])[H])[H])[H]'),\n (TorsionDriveRecord(id='21272355', status='COMPLETE'),\n Molecule with name '' and SMILES '[H]c1c(c(c(c(c1[H])[H])c2nc(nc(n2)[H])[H])[H])[H]'),\n (TorsionDriveRecord(id='21272356', status='COMPLETE'),\n Molecule with name '' and SMILES '[H]c1c(nc(nc1[H])C2=C(OC(=C2[H])[H])[H])[H]')]" + "text/plain": [ + "[(TorsiondriveRecord(id=21272379, record_type='torsiondrive', is_service=True, properties={}, extras={}, status=, manager_name=None, created_on=datetime.datetime(2020, 7, 21, 16, 42, 27, 710811), modified_on=datetime.datetime(2020, 7, 21, 16, 42, 27, 710809), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=TorsiondriveSpecification(program='torsiondrive', optimization_specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), keywords=TorsiondriveKeywords(dihedrals=[(3, 5, 8, 10)], grid_spacing=[15], dihedral_ranges=None, energy_decrease_thresh=None, energy_upper_limit=0.05)), initial_molecules_ids_=None, optimizations_=None, initial_molecules_=None, optimizations_cache_=None, minimum_optimizations_cache_={(-45,): OptimizationRecord(id=21357232, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-7p5dv-5ae6322b-91de-4f91-9e3f-b416db861c2c', created_on=datetime.datetime(2020, 7, 23, 21, 37, 38, 324221), modified_on=datetime.datetime(2020, 7, 23, 21, 47, 49, 277274), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -45, 'indices': [3, 5, 8, 10]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14854563, final_molecule_id=14855849, energies=[-457.3352674420824, -457.3350674605238, -457.3349090409547, -457.3345664739135, -457.33460512069905, -457.3346133343404, -457.3346193834359, -457.3346219608583, -457.3346239928496, -457.3346239911976], initial_molecule_=None, final_molecule_=Molecule(name='C9H8N2', formula='C9H8N2', hash='aea787e'), trajectory_ids_=None, trajectory_records_=None), (-30,): OptimizationRecord(id=21356063, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 21, 23, 42, 855064), modified_on=datetime.datetime(2020, 7, 23, 21, 26, 40, 196982), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -30, 'indices': [3, 5, 8, 10]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14853634, final_molecule_id=14854563, energies=[-457.3346210528226, -457.3349268621567, -457.3350697972142, -457.3352100836632, -457.33524901884965, -457.33524752173383, -457.33526641273653, -457.33526473451786, -457.3352674758453, -457.3352674422217], initial_molecule_=None, final_molecule_=Molecule(name='C9H8N2', formula='C9H8N2', hash='50f2fed'), trajectory_ids_=None, trajectory_records_=None), (15,): OptimizationRecord(id=21353633, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 21, 5, 41, 760088), modified_on=datetime.datetime(2020, 7, 23, 21, 13, 59, 838581), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 15, 'indices': [3, 5, 8, 10]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14851968, final_molecule_id=14853237, energies=[-457.3346185846664, -457.33454718737045, -457.33457310652585, -457.3347422198146, -457.334854187685, -457.3349351257515, -457.33497451172235, -457.33500175937877, -457.33501009080237, -457.33500907377083, -457.3350144592683, -457.33501481017845], initial_molecule_=None, final_molecule_=Molecule(name='C9H8N2', formula='C9H8N2', hash='06a62b2'), trajectory_ids_=None, trajectory_records_=None), (-15,): OptimizationRecord(id=21353632, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-mr66l-afd2c202-ead4-40d9-ad50-b537fcdb8aa0', created_on=datetime.datetime(2020, 7, 23, 21, 5, 40, 770754), modified_on=datetime.datetime(2020, 7, 23, 21, 22, 15, 314715), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -15, 'indices': [3, 5, 8, 10]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14851968, final_molecule_id=14854128, energies=[-457.33461858094637, -457.33454729477995, -457.33457361298167, -457.33474331329114, -457.3348555601085, -457.33493606422917, -457.3349745279813, -457.33500123337245, -457.33500954235063, -457.3350088442661, -457.3350144381258, -457.33501480269473], initial_molecule_=None, final_molecule_=Molecule(name='C9H8N2', formula='C9H8N2', hash='0b90223'), trajectory_ids_=None, trajectory_records_=None), (0,): OptimizationRecord(id=21351963, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 20, 53, 42, 770858), modified_on=datetime.datetime(2020, 7, 23, 21, 5, 16, 727068), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 0, 'indices': [3, 5, 8, 10]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14849385, final_molecule_id=14851968, energies=[-457.33501435684406, -457.3346932720262, -457.33453890743345, -457.33436584397003, -457.3344917823547, -457.3345061795771, -457.3345114508696, -457.33452287731285, -457.334533694883, -457.3345492068128, -457.33456709278147, -457.33458590086724, -457.3346027192177, -457.33461308606786, -457.33461821332037, -457.334618584691], initial_molecule_=None, final_molecule_=Molecule(name='C9H8N2', formula='C9H8N2', hash='045b36f'), trajectory_ids_=None, trajectory_records_=None), (-60,): OptimizationRecord(id=21351962, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 20, 53, 41, 789683), modified_on=datetime.datetime(2020, 7, 23, 21, 4, 13, 507935), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -60, 'indices': [3, 5, 8, 10]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14849181, final_molecule_id=14851932, energies=[-457.33181384300246, -457.33222866999205, -457.33253049896734, -457.33306762053127, -457.33313925706284, -457.3332040575215, -457.3332109597481, -457.33323564553007, -457.33323449754823, -457.33324072254305, -457.33324099852285], initial_molecule_=None, final_molecule_=Molecule(name='C9H8N2', formula='C9H8N2', hash='819d392'), trajectory_ids_=None, trajectory_records_=None), (-90,): OptimizationRecord(id=21351961, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 20, 53, 40, 800740), modified_on=datetime.datetime(2020, 7, 23, 21, 4, 13, 507935), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -90, 'indices': [3, 5, 8, 10]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14849181, final_molecule_id=14851922, energies=[-457.3318138430026, -457.3312804514027, -457.3310601667166, -457.3308094810435, -457.3309876848054, -457.3311325604391, -457.33119287973045, -457.3311837848746, -457.3312073100385, -457.3312064993409, -457.33120946839097], initial_molecule_=None, final_molecule_=Molecule(name='C9H8N2', formula='C9H8N2', hash='d999283'), trajectory_ids_=None, trajectory_records_=None), (45,): OptimizationRecord(id=21349161, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-xnsqc-e86e4852-405a-477b-b612-0deaebedd316', created_on=datetime.datetime(2020, 7, 23, 20, 27, 45, 855316), modified_on=datetime.datetime(2020, 7, 23, 20, 51, 45, 42610), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 45, 'indices': [3, 5, 8, 10]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14847857, final_molecule_id=14850270, energies=[-457.33526743701657, -457.33506686498714, -457.33491162096436, -457.3345690463982, -457.33460639206817, -457.33461374426537, -457.33462168276856, -457.33461944265633, -457.334623993561, -457.3346240157951], initial_molecule_=None, final_molecule_=Molecule(name='C9H8N2', formula='C9H8N2', hash='a495988'), trajectory_ids_=None, trajectory_records_=None), (-75,): OptimizationRecord(id=21349159, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 20, 27, 43, 877677), modified_on=datetime.datetime(2020, 7, 23, 20, 40, 43, 107140), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -75, 'indices': [3, 5, 8, 10]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14847793, final_molecule_id=14849181, energies=[-457.3312082645029, -457.331161737081, -457.3312105221246, -457.33137551065755, -457.3315317948868, -457.3317404489047, -457.33174568591784, -457.331804467913, -457.33180617234655, -457.3318148390955, -457.3318138446446], initial_molecule_=None, final_molecule_=Molecule(name='C9H8N2', formula='C9H8N2', hash='1d91a21'), trajectory_ids_=None, trajectory_records_=None), (60,): OptimizationRecord(id=21347423, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 20, 11, 50, 59), modified_on=datetime.datetime(2020, 7, 23, 20, 25, 58, 389115), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 60, 'indices': [3, 5, 8, 10]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14845343, final_molecule_id=14847803, energies=[-457.3346218328601, -457.33405424873774, -457.3336900477089, -457.33313319831615, -457.33320237291815, -457.3332253889807, -457.33323804822777, -457.3332395654452, -457.33323986965934], initial_molecule_=None, final_molecule_=Molecule(name='C9H8N2', formula='C9H8N2', hash='b98633b'), trajectory_ids_=None, trajectory_records_=None), (30,): OptimizationRecord(id=21347422, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 20, 11, 49, 10762), modified_on=datetime.datetime(2020, 7, 23, 20, 27, 1, 511435), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 30, 'indices': [3, 5, 8, 10]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14845343, final_molecule_id=14847857, energies=[-457.3346218328597, -457.3349249640796, -457.33507051608484, -457.33519965918885, -457.33524409167796, -457.3352577112615, -457.3352647807652, -457.33526496670333, -457.3352670261704, -457.33526743814934], initial_molecule_=None, final_molecule_=Molecule(name='C9H8N2', formula='C9H8N2', hash='f40f27e'), trajectory_ids_=None, trajectory_records_=None), (75,): OptimizationRecord(id=21344962, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-xnsqc-e86e4852-405a-477b-b612-0deaebedd316', created_on=datetime.datetime(2020, 7, 23, 19, 45, 41, 519259), modified_on=datetime.datetime(2020, 7, 23, 20, 10, 32, 936540), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 75, 'indices': [3, 5, 8, 10]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14843903, final_molecule_id=14846188, energies=[-457.3332398055389, -457.33252494222074, -457.3321435903617, -457.33164146770673, -457.33171922279877, -457.331790959627, -457.3317873020584, -457.3318120134358, -457.33180811309063, -457.3318162316557, -457.33181614930743], initial_molecule_=None, final_molecule_=Molecule(name='C9H8N2', formula='C9H8N2', hash='90fe0c8'), trajectory_ids_=None, trajectory_records_=None), (-105,): OptimizationRecord(id=21344960, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 19, 45, 39, 557676), modified_on=datetime.datetime(2020, 7, 23, 20, 0, 34, 596176), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -105, 'indices': [3, 5, 8, 10]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14842819, final_molecule_id=14845333, energies=[-457.3332778338292, -457.332573477001, -457.3321909195128, -457.3316673511739, -457.33174481693703, -457.33181528462825, -457.3318145701094, -457.33183993193313, -457.33183586893773, -457.33184365557304, -457.33184364660343], initial_molecule_=None, final_molecule_=Molecule(name='C9H8N2', formula='C9H8N2', hash='24762f8'), trajectory_ids_=None, trajectory_records_=None), (-135,): OptimizationRecord(id=21344959, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 19, 45, 38, 573417), modified_on=datetime.datetime(2020, 7, 23, 20, 1, 37, 274859), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -135, 'indices': [3, 5, 8, 10]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14842819, final_molecule_id=14845421, energies=[-457.33327783382913, -457.3338062408041, -457.3341342735375, -457.33454567643764, -457.33461096313727, -457.3346271905664, -457.3346297124383, -457.33463501641666, -457.33463396428175, -457.3346355442835], initial_molecule_=None, final_molecule_=Molecule(name='C9H8N2', formula='C9H8N2', hash='ae28e66'), trajectory_ids_=None, trajectory_records_=None), (-120,): OptimizationRecord(id=21341353, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 19, 17, 51, 612979), modified_on=datetime.datetime(2020, 7, 23, 19, 34, 15, 56926), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -120, 'indices': [3, 5, 8, 10]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14840465, final_molecule_id=14842819, energies=[-457.3346349634745, -457.3340891341448, -457.333743160062, -457.3331896433642, -457.33324314288086, -457.33326653966094, -457.3332743505413, -457.3332775314939, -457.3332778365362], initial_molecule_=None, final_molecule_=Molecule(name='C9H8N2', formula='C9H8N2', hash='0c4a82c'), trajectory_ids_=None, trajectory_records_=None), (-150,): OptimizationRecord(id=21341342, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 19, 17, 50, 647178), modified_on=datetime.datetime(2020, 7, 23, 19, 33, 11, 143428), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -150, 'indices': [3, 5, 8, 10]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14840465, final_molecule_id=14842695, energies=[-457.3346349634743, -457.3349431738101, -457.3350973790311, -457.3351983360247, -457.33524505143504, -457.33526147239274, -457.3352620946355, -457.335267008355, -457.33526656781214], initial_molecule_=None, final_molecule_=Molecule(name='C9H8N2', formula='C9H8N2', hash='52cf9a7'), trajectory_ids_=None, trajectory_records_=None), (105,): OptimizationRecord(id=21339122, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 18, 59, 41, 858218), modified_on=datetime.datetime(2020, 7, 23, 19, 17, 3, 365401), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 105, 'indices': [3, 5, 8, 10]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14838368, final_molecule_id=14840661, energies=[-457.33120932948725, -457.33117633179785, -457.33122837897434, -457.331418173411, -457.3316186281076, -457.33172404006604, -457.331810427944, -457.3318071726523, -457.3318386410616, -457.33184094103495, -457.3318433072201, -457.3318425742914], initial_molecule_=None, final_molecule_=Molecule(name='C9H8N2', formula='C9H8N2', hash='a62a61d'), trajectory_ids_=None, trajectory_records_=None), (90,): OptimizationRecord(id=21336449, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 18, 33, 39, 650404), modified_on=datetime.datetime(2020, 7, 23, 18, 55, 37, 655708), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 90, 'indices': [3, 5, 8, 10]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14835915, final_molecule_id=14838368, energies=[-457.33183923354676, -457.3313204520591, -457.33107238533074, -457.3308625408675, -457.3309753427156, -457.331122315747, -457.33113734559896, -457.3311994007185, -457.3311996080742, -457.3312086885879, -457.33120932906456], initial_molecule_=None, final_molecule_=Molecule(name='C9H8N2', formula='C9H8N2', hash='2324858'), trajectory_ids_=None, trajectory_records_=None), (135,): OptimizationRecord(id=21333559, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 18, 5, 40, 726257), modified_on=datetime.datetime(2020, 7, 23, 18, 32, 7, 143512), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 135, 'indices': [3, 5, 8, 10]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14833342, final_molecule_id=14835923, energies=[-457.33327837467704, -457.3338066303714, -457.3341352118457, -457.33454926937014, -457.3346107888273, -457.33462497276344, -457.33463007793836, -457.3346343745259, -457.3346337091406], initial_molecule_=None, final_molecule_=Molecule(name='C9H8N2', formula='C9H8N2', hash='8b5b072'), trajectory_ids_=None, trajectory_records_=None), (-165,): OptimizationRecord(id=21333557, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 18, 5, 38, 756860), modified_on=datetime.datetime(2020, 7, 23, 18, 31, 4, 522235), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -165, 'indices': [3, 5, 8, 10]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14823904, final_molecule_id=14835880, energies=[-457.3346181424778, -457.33453258451436, -457.33456975253665, -457.3347676631903, -457.334840486814, -457.33492618912, -457.3349483971325, -457.3349986776111, -457.3350081850528, -457.3350131078903, -457.3350159725295, -457.3350159430012], initial_molecule_=None, final_molecule_=Molecule(name='C9H8N2', formula='C9H8N2', hash='f67a4f4'), trajectory_ids_=None, trajectory_records_=None), (180,): OptimizationRecord(id=21319278, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 14, 49, 46, 923110), modified_on=datetime.datetime(2020, 7, 23, 15, 59, 6, 249325), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 180, 'indices': [3, 5, 8, 10]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14820118, final_molecule_id=14823904, energies=[-457.33501585768073, -457.33468638369703, -457.3345324568704, -457.3343659472463, -457.3344507412072, -457.33453353919367, -457.3345849160939, -457.33460428852766, -457.33460351955165, -457.33461728991114, -457.3346181440748], initial_molecule_=None, final_molecule_=Molecule(name='C9H8N2', formula='C9H8N2', hash='66b0c5f'), trajectory_ids_=None, trajectory_records_=None), (150,): OptimizationRecord(id=21319277, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 14, 49, 45, 894365), modified_on=datetime.datetime(2020, 7, 23, 15, 58, 3, 557669), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 150, 'indices': [3, 5, 8, 10]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14820118, final_molecule_id=14823877, energies=[-457.3350158576815, -457.335122916125, -457.33518972903715, -457.3352001700731, -457.3352454413983, -457.3352573551585, -457.33526320228526, -457.3352667989107, -457.33526693584054], initial_molecule_=None, final_molecule_=Molecule(name='C9H8N2', formula='C9H8N2', hash='7ce8f7b'), trajectory_ids_=None, trajectory_records_=None), (120,): OptimizationRecord(id=21319275, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 14, 49, 43, 898527), modified_on=datetime.datetime(2020, 7, 23, 18, 4, 28, 366822), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 120, 'indices': [3, 5, 8, 10]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14820111, final_molecule_id=14833342, energies=[-457.33463242717227, -457.3340853005351, -457.333736435512, -457.3331968237445, -457.33324854452286, -457.3332508628309, -457.3332748922341, -457.3332767339016, -457.3332785569566, -457.33327837260543], initial_molecule_=None, final_molecule_=Molecule(name='C9H8N2', formula='C9H8N2', hash='e357b06'), trajectory_ids_=None, trajectory_records_=None), (165,): OptimizationRecord(id=21273635, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 21, 18, 7, 41, 835161), modified_on=datetime.datetime(2020, 7, 23, 14, 49, 33, 89692), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 165, 'indices': [3, 5, 8, 10]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14775167, final_molecule_id=14820118, energies=[-457.3352674174669, -457.33519952061465, -457.3351303954171, -457.33493226265244, -457.3349856081654, -457.3349986238291, -457.33500999042633, -457.33501015007926, -457.3350157669504, -457.335015857312], initial_molecule_=None, final_molecule_=Molecule(name='C9H8N2', formula='C9H8N2', hash='a952e04'), trajectory_ids_=None, trajectory_records_=None)}),\n", + " Molecule with name '' with bad SMILES and Hill formula 'C9H8N2'),\n", + " (TorsiondriveRecord(id=21272436, record_type='torsiondrive', is_service=True, properties={}, extras={}, status=, manager_name=None, created_on=datetime.datetime(2020, 7, 21, 16, 42, 37, 215143), modified_on=datetime.datetime(2020, 7, 21, 16, 42, 37, 215141), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=TorsiondriveSpecification(program='torsiondrive', optimization_specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), keywords=TorsiondriveKeywords(dihedrals=[(4, 9, 10, 6)], grid_spacing=[15], dihedral_ranges=None, energy_decrease_thresh=None, energy_upper_limit=0.05)), initial_molecules_ids_=None, optimizations_=None, initial_molecules_=None, optimizations_cache_=None, minimum_optimizations_cache_={(180,): OptimizationRecord(id=21362742, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-jjtdg-509d5bb6-8f8e-468b-9d8d-68115016de98', created_on=datetime.datetime(2020, 7, 24, 0, 5, 54, 235908), modified_on=datetime.datetime(2020, 7, 24, 0, 10, 36, 801718), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 180, 'indices': [4, 9, 10, 6]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14860453, final_molecule_id=14860868, energies=[-479.4190940614985, -479.41820687447, -479.4177676470154, -479.41719055029574, -479.4174910387704, -479.4176268805244, -479.4177735996344, -479.41773806307606, -479.41776228122626, -479.4177835145349, -479.41778158212105, -479.4177842590249], initial_molecule_=None, final_molecule_=Molecule(name='C11H9N', formula='C11H9N', hash='d4e7f24'), trajectory_ids_=None, trajectory_records_=None), (150,): OptimizationRecord(id=21362741, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-7p5dv-5ae6322b-91de-4f91-9e3f-b416db861c2c', created_on=datetime.datetime(2020, 7, 24, 0, 5, 53, 248206), modified_on=datetime.datetime(2020, 7, 24, 0, 15, 8, 25154), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 150, 'indices': [4, 9, 10, 6]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14860453, final_molecule_id=14861079, energies=[-479.41909406012195, -479.4197532851113, -479.42014663826814, -479.4206426347601, -479.4206631062371, -479.4206537849353, -479.4206705505442, -479.42067008641925], initial_molecule_=None, final_molecule_=Molecule(name='C11H9N', formula='C11H9N', hash='0cd5c70'), trajectory_ids_=None, trajectory_records_=None), (120,): OptimizationRecord(id=21362739, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-9mvj8-f5d8fc73-79b0-4c8b-8928-11833f8eef19', created_on=datetime.datetime(2020, 7, 24, 0, 5, 51, 243551), modified_on=datetime.datetime(2020, 7, 24, 0, 16, 41, 439193), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 120, 'indices': [4, 9, 10, 6]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14860465, final_molecule_id=14861104, energies=[-479.4208478164854, -479.4204808127479, -479.42018942174303, -479.4196537800807, -479.4196959109992, -479.41968311612595, -479.4197069170301, -479.41970487831054, -479.4197077727385, -479.41970769447806], initial_molecule_=None, final_molecule_=Molecule(name='C11H9N', formula='C11H9N', hash='296cdea'), trajectory_ids_=None, trajectory_records_=None), (165,): OptimizationRecord(id=21362051, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-6m9lv-e339e555-b921-4d75-a9a3-c8657df2535d', created_on=datetime.datetime(2020, 7, 23, 23, 53, 46, 162873), modified_on=datetime.datetime(2020, 7, 24, 0, 3, 3, 126035), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 165, 'indices': [4, 9, 10, 6]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14859607, final_molecule_id=14860453, energies=[-479.41778240632357, -479.4177374540376, -479.41783667414074, -479.4183791510009, -479.41889350915767, -479.41893097636455, -479.4189882473666, -479.4190322639886, -479.41906226189246, -479.4190892555437, -479.419082061147, -479.4190938578163, -479.419094060264], initial_molecule_=None, final_molecule_=Molecule(name='C11H9N', formula='C11H9N', hash='ab41b15'), trajectory_ids_=None, trajectory_records_=None), (135,): OptimizationRecord(id=21362050, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-jjtdg-509d5bb6-8f8e-468b-9d8d-68115016de98', created_on=datetime.datetime(2020, 7, 23, 23, 53, 45, 177339), modified_on=datetime.datetime(2020, 7, 24, 0, 3, 30, 466342), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 135, 'indices': [4, 9, 10, 6]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14859856, final_molecule_id=14860465, energies=[-479.41970751712546, -479.4202186356477, -479.42049539960107, -479.4208041417777, -479.42083495781327, -479.42083441480406, -479.4208459567979, -479.4208419835498, -479.420847951327, -479.42084781615415], initial_molecule_=None, final_molecule_=Molecule(name='C11H9N', formula='C11H9N', hash='d2bc1d9'), trajectory_ids_=None, trajectory_records_=None), (90,): OptimizationRecord(id=21361618, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-6xwx4-c26dde9e-3b7c-4792-bc12-072868f65fea', created_on=datetime.datetime(2020, 7, 23, 23, 43, 44, 131233), modified_on=datetime.datetime(2020, 7, 23, 23, 48, 57, 799597), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 90, 'indices': [4, 9, 10, 6]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14855739, final_molecule_id=14859776, energies=[-479.41814654716467, -479.4175682578414, -479.4172885107326, -479.4169499600817, -479.4171114579872, -479.417391262548, -479.4173491703698, -479.41742269598825, -479.41742099688884, -479.4174235958508, -479.41742353683014], initial_molecule_=None, final_molecule_=Molecule(name='C11H9N', formula='C11H9N', hash='6236c3f'), trajectory_ids_=None, trajectory_records_=None), (-150,): OptimizationRecord(id=21361617, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-vjjmz-03b14032-1b7d-4f8e-9f28-650728e4edd5', created_on=datetime.datetime(2020, 7, 23, 23, 43, 43, 137861), modified_on=datetime.datetime(2020, 7, 23, 23, 50, 57, 520008), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -150, 'indices': [4, 9, 10, 6]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14856458, final_molecule_id=14859836, energies=[-479.4190941369094, -479.41975236115076, -479.4201466910245, -479.4206435113994, -479.42066460315993, -479.42065609234527, -479.4206706353982, -479.42067026093906], initial_molecule_=None, final_molecule_=Molecule(name='C11H9N', formula='C11H9N', hash='c139d8e'), trajectory_ids_=None, trajectory_records_=None), (105,): OptimizationRecord(id=21357263, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 21, 38, 1, 464691), modified_on=datetime.datetime(2020, 7, 23, 21, 45, 18, 150030), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 105, 'indices': [4, 9, 10, 6]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14855130, final_molecule_id=14855739, energies=[-479.4174222686144, -479.41738830632005, -479.4174437688477, -479.41768830499285, -479.41794829302654, -479.4178475578904, -479.4181328719021, -479.4180853405079, -479.4181243604108, -479.41814584301824, -479.41814687153607, -479.41814654434916], initial_molecule_=None, final_molecule_=Molecule(name='C11H9N', formula='C11H9N', hash='b2d82f6'), trajectory_ids_=None, trajectory_records_=None), (75,): OptimizationRecord(id=21357252, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 21, 38, 0, 473104), modified_on=datetime.datetime(2020, 7, 23, 23, 42, 17, 460933), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 75, 'indices': [4, 9, 10, 6]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14855130, final_molecule_id=14859489, energies=[-479.41742226861396, -479.4173815659992, -479.41743789938874, -479.4176745852517, -479.4178709090043, -479.4181152554661, -479.4181301905339, -479.4181439238024, -479.41815139738094, -479.418148699745, -479.4181539281623, -479.4181537654157], initial_molecule_=None, final_molecule_=Molecule(name='C11H9N', formula='C11H9N', hash='f0505a0'), trajectory_ids_=None, trajectory_records_=None), (-135,): OptimizationRecord(id=21357251, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 21, 37, 59, 482246), modified_on=datetime.datetime(2020, 7, 23, 23, 33, 2, 931037), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -135, 'indices': [4, 9, 10, 6]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14854485, final_molecule_id=14859130, energies=[-479.42066891673574, -479.4208866104237, -479.42088868617384, -479.42081295900437, -479.4208154786644, -479.42084593996026, -479.4208424461952, -479.420847850093, -479.4208478257721], initial_molecule_=None, final_molecule_=Molecule(name='C11H9N', formula='C11H9N', hash='25e8a6c'), trajectory_ids_=None, trajectory_records_=None), (-165,): OptimizationRecord(id=21357250, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 21, 37, 58, 490050), modified_on=datetime.datetime(2020, 7, 23, 22, 3, 37, 846814), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -165, 'indices': [4, 9, 10, 6]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14854485, final_molecule_id=14856458, energies=[-479.42066891673505, -479.42011860350357, -479.41969682033965, -479.41900945188195, -479.41906377087554, -479.4190687126219, -479.4190901822304, -479.4190814521586, -479.41909418152477, -479.4190941401853], initial_molecule_=None, final_molecule_=Molecule(name='C11H9N', formula='C11H9N', hash='9faf1b1'), trajectory_ids_=None, trajectory_records_=None), (60,): OptimizationRecord(id=21355852, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-7p5dv-5ae6322b-91de-4f91-9e3f-b416db861c2c', created_on=datetime.datetime(2020, 7, 23, 21, 21, 44, 960371), modified_on=datetime.datetime(2020, 7, 23, 21, 36, 41, 744266), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 60, 'indices': [4, 9, 10, 6]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14854040, final_molecule_id=14855335, energies=[-479.41815280891694, -479.4186090308901, -479.41894600295166, -479.41959451152843, -479.41965755829165, -479.41968033396756, -479.41969949114167, -479.41969455679896, -479.41970347982164, -479.41970311634515], initial_molecule_=None, final_molecule_=Molecule(name='C11H9N', formula='C11H9N', hash='34d49cf'), trajectory_ids_=None, trajectory_records_=None), (-120,): OptimizationRecord(id=21355851, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 21, 21, 43, 972294), modified_on=datetime.datetime(2020, 7, 23, 21, 27, 43, 220031), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -120, 'indices': [4, 9, 10, 6]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14853856, final_molecule_id=14854628, energies=[-479.42084763448315, -479.4204792426278, -479.4201712796768, -479.4196575743645, -479.41969509636994, -479.4196898121743, -479.4197060375202, -479.41970205859025, -479.4197077779871, -479.41970775495287], initial_molecule_=None, final_molecule_=Molecule(name='C11H9N', formula='C11H9N', hash='87cc364'), trajectory_ids_=None, trajectory_records_=None), (45,): OptimizationRecord(id=21354815, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 21, 13, 55, 290661), modified_on=datetime.datetime(2020, 7, 23, 21, 20, 20, 467829), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 45, 'indices': [4, 9, 10, 6]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14853068, final_molecule_id=14853910, energies=[-479.4197024363042, -479.42020739760073, -479.42047534143876, -479.4208104749244, -479.4208165208783, -479.42084720699364, -479.4208475368575], initial_molecule_=None, final_molecule_=Molecule(name='C11H9N', formula='C11H9N', hash='2d1eabe'), trajectory_ids_=None, trajectory_records_=None), (-105,): OptimizationRecord(id=21351206, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 20, 46, 1, 746247), modified_on=datetime.datetime(2020, 7, 23, 20, 58, 57, 672672), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -105, 'indices': [4, 9, 10, 6]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14834259, final_molecule_id=14851359, energies=[-479.41742229309347, -479.4173844737052, -479.41743809745964, -479.4176824877419, -479.417943138237, -479.4179352734885, -479.4181191201207, -479.4180872805636, -479.41814490124744, -479.4181374588178, -479.4181425363226, -479.41814684976777], initial_molecule_=None, final_molecule_=Molecule(name='C11H9N', formula='C11H9N', hash='a0f403e'), trajectory_ids_=None, trajectory_records_=None), (30,): OptimizationRecord(id=21330995, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 17, 41, 52, 467414), modified_on=datetime.datetime(2020, 7, 23, 18, 13, 57, 58965), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 30, 'indices': [4, 9, 10, 6]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14830311, final_molecule_id=14834267, energies=[-479.4191051578075, -479.4197665629636, -479.4201577803161, -479.42063475638815, -479.4206576975408, -479.42064934951, -479.4206678970814, -479.4206678467531], initial_molecule_=None, final_molecule_=Molecule(name='C11H9N', formula='C11H9N', hash='7e5c74d'), trajectory_ids_=None, trajectory_records_=None), (0,): OptimizationRecord(id=21330994, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 17, 41, 51, 474219), modified_on=datetime.datetime(2020, 7, 23, 18, 14, 59, 779607), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 0, 'indices': [4, 9, 10, 6]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14830311, final_molecule_id=14834293, energies=[-479.41910515780717, -479.4182327622726, -479.41778095422313, -479.41726205242975, -479.41671848691016, -479.41766677858556, -479.4177142395148, -479.4177644942477, -479.41776307631346, -479.41778247313215, -479.417780119723, -479.41778433634965, -479.4177842609931], initial_molecule_=None, final_molecule_=Molecule(name='C11H9N', formula='C11H9N', hash='80711dd'), trajectory_ids_=None, trajectory_records_=None), (-60,): OptimizationRecord(id=21330993, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-dw6lx-78b7b826-e963-465a-b7ec-dc6a957b59e9', created_on=datetime.datetime(2020, 7, 23, 17, 41, 50, 487584), modified_on=datetime.datetime(2020, 7, 23, 20, 45, 55, 559332), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -60, 'indices': [4, 9, 10, 6]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14830378, final_molecule_id=14849692, energies=[-479.41815335972547, -479.4186200751727, -479.41895917096394, -479.4195815499842, -479.419644933399, -479.4196772457549, -479.41967001715733, -479.4197031370713, -479.419703338636], initial_molecule_=None, final_molecule_=Molecule(name='C11H9N', formula='C11H9N', hash='b44c5a0'), trajectory_ids_=None, trajectory_records_=None), (-90,): OptimizationRecord(id=21330992, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 17, 41, 49, 512453), modified_on=datetime.datetime(2020, 7, 23, 18, 13, 57, 58965), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -90, 'indices': [4, 9, 10, 6]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14830378, final_molecule_id=14834259, energies=[-479.41815335972484, -479.41758047486564, -479.4173048345727, -479.41697246223663, -479.4170919007233, -479.4173901334552, -479.4173456814997, -479.4174216853863, -479.4174222894613], initial_molecule_=None, final_molecule_=Molecule(name='C11H9N', formula='C11H9N', hash='f402eed'), trajectory_ids_=None, trajectory_records_=None), (15,): OptimizationRecord(id=21326554, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 16, 45, 56, 687101), modified_on=datetime.datetime(2020, 7, 23, 17, 33, 35, 776809), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 15, 'indices': [4, 9, 10, 6]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14826776, final_molecule_id=14830311, energies=[-479.41778351130324, -479.4177595218951, -479.4178408307752, -479.4183612539856, -479.4185767064932, -479.419075335735, -479.4190463081457, -479.41910326387926, -479.41910022668475, -479.4191051878948, -479.4191051553131], initial_molecule_=None, final_molecule_=Molecule(name='C11H9N', formula='C11H9N', hash='77e6848'), trajectory_ids_=None, trajectory_records_=None), (-15,): OptimizationRecord(id=21326553, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 16, 45, 55, 683096), modified_on=datetime.datetime(2020, 7, 23, 17, 34, 38, 217998), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -15, 'indices': [4, 9, 10, 6]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14826776, final_molecule_id=14830386, energies=[-479.41778351130324, -479.4177523228521, -479.4178238935717, -479.4183318624267, -479.41881164758115, -479.418837773244, -479.4188624306696, -479.4189029639514, -479.4189386320557, -479.4190336423817, -479.4190649644465, -479.41909439464285, -479.41910542639573, -479.419105752787], initial_molecule_=None, final_molecule_=Molecule(name='C11H9N', formula='C11H9N', hash='6d48d50'), trajectory_ids_=None, trajectory_records_=None), (-45,): OptimizationRecord(id=21326552, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-6m9lv-e339e555-b921-4d75-a9a3-c8657df2535d', created_on=datetime.datetime(2020, 7, 23, 16, 45, 54, 686558), modified_on=datetime.datetime(2020, 7, 23, 17, 41, 15, 634455), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -45, 'indices': [4, 9, 10, 6]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14826561, final_molecule_id=14831033, energies=[-479.41970177540173, -479.42020442436683, -479.420469839656, -479.42079625860435, -479.42081850678227, -479.4208457568881, -479.42084092919396, -479.4208483672754, -479.4208482999627], initial_molecule_=None, final_molecule_=Molecule(name='C11H9N', formula='C11H9N', hash='7541c03'), trajectory_ids_=None, trajectory_records_=None), (-75,): OptimizationRecord(id=21326551, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 16, 45, 53, 677827), modified_on=datetime.datetime(2020, 7, 23, 17, 34, 38, 217998), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -75, 'indices': [4, 9, 10, 6]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14826561, final_molecule_id=14830378, energies=[-479.4197017770972, -479.4189861804168, -479.4185734388826, -479.4180221074316, -479.4180766848725, -479.41815158728315, -479.41814930141373, -479.4181536854161, -479.4181533604631], initial_molecule_=None, final_molecule_=Molecule(name='C11H9N', formula='C11H9N', hash='9159c7b'), trajectory_ids_=None, trajectory_records_=None), (-30,): OptimizationRecord(id=21322425, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 15, 41, 47, 646200), modified_on=datetime.datetime(2020, 7, 23, 16, 43, 16, 830600), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -30, 'indices': [4, 9, 10, 6]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14822997, final_molecule_id=14826749, energies=[-479.42084828611974, -479.4209278375446, -479.4208834838318, -479.420612446029, -479.42065953897924, -479.42065053346386, -479.420667124315, -479.4206644868472, -479.4206680601845], initial_molecule_=None, final_molecule_=Molecule(name='C11H9N', formula='C11H9N', hash='490c979'), trajectory_ids_=None, trajectory_records_=None)}),\n", + " Molecule with name '' with bad SMILES and Hill formula 'C11H9N'),\n", + " (TorsiondriveRecord(id=21272437, record_type='torsiondrive', is_service=True, properties={}, extras={}, status=, manager_name=None, created_on=datetime.datetime(2020, 7, 21, 16, 42, 37, 382412), modified_on=datetime.datetime(2020, 7, 21, 16, 42, 37, 382411), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=TorsiondriveSpecification(program='torsiondrive', optimization_specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), keywords=TorsiondriveKeywords(dihedrals=[(4, 8, 9, 11)], grid_spacing=[15], dihedral_ranges=None, energy_decrease_thresh=None, energy_upper_limit=0.05)), initial_molecules_ids_=None, optimizations_=None, initial_molecules_=None, optimizations_cache_=None, minimum_optimizations_cache_={(-75,): OptimizationRecord(id=21360793, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-px4t6-d74965fc-f27d-49b5-816b-2557c786d494', created_on=datetime.datetime(2020, 7, 23, 23, 21, 47, 592855), modified_on=datetime.datetime(2020, 7, 23, 23, 32, 58, 996287), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -75, 'indices': [4, 8, 9, 11]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14858631, final_molecule_id=14859122, energies=[-495.4246846332661, -495.4236435456565, -495.42308392813686, -495.4222071339098, -495.4223422500157, -495.422428213968, -495.42243072231173, -495.42248156133115, -495.4224822334489], initial_molecule_=None, final_molecule_=Molecule(name='C10H8N2', formula='C10H8N2', hash='8bccceb'), trajectory_ids_=None, trajectory_records_=None), (-60,): OptimizationRecord(id=21360607, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-6m9lv-e339e555-b921-4d75-a9a3-c8657df2535d', created_on=datetime.datetime(2020, 7, 23, 23, 13, 41, 280015), modified_on=datetime.datetime(2020, 7, 23, 23, 17, 49, 520502), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -60, 'indices': [4, 8, 9, 11]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14855833, final_molecule_id=14858631, energies=[-495.42248219111565, -495.42313641046917, -495.4236168816091, -495.4244137349483, -495.42457743717836, -495.42463557001093, -495.42467175629935, -495.42466462733177, -495.4246838547107, -495.4246825221447, -495.4246846224334, -495.42468462936506], initial_molecule_=None, final_molecule_=Molecule(name='C10H8N2', formula='C10H8N2', hash='0b58857'), trajectory_ids_=None, trajectory_records_=None), (-45,): OptimizationRecord(id=21357393, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 21, 39, 48, 286), modified_on=datetime.datetime(2020, 7, 23, 23, 13, 39, 113916), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -45, 'indices': [4, 8, 9, 11]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14855514, final_molecule_id=14858561, energies=[-495.42800698648546, -495.42762934692314, -495.4273524861792, -495.4267794949029, -495.42682644259236, -495.42682130850017, -495.4268313428608, -495.4268313393811], initial_molecule_=None, final_molecule_=Molecule(name='C10H8N2', formula='C10H8N2', hash='96e535e'), trajectory_ids_=None, trajectory_records_=None), (-105,): OptimizationRecord(id=21357391, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 21, 39, 46, 41503), modified_on=datetime.datetime(2020, 7, 23, 21, 48, 22, 311923), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -105, 'indices': [4, 8, 9, 11]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14855227, final_molecule_id=14855880, energies=[-495.42149696210544, -495.4214532151394, -495.4215124378295, -495.4218814641244, -495.42215100312984, -495.4223349562516, -495.4224361450952, -495.4224266966829, -495.42244402053666, -495.4224433542759], initial_molecule_=None, final_molecule_=Molecule(name='C10H8N2', formula='C10H8N2', hash='1c77e4a'), trajectory_ids_=None, trajectory_records_=None), (0,): OptimizationRecord(id=21356259, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 21, 25, 45, 458866), modified_on=datetime.datetime(2020, 7, 23, 21, 28, 46, 29437), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 0, 'indices': [4, 8, 9, 11]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14854207, final_molecule_id=14854700, energies=[-495.42803596107325, -495.4277719200179, -495.4276682899928, -495.4276239922897, -495.42766740125967, -495.4277511565197, -495.4277546248725, -495.4277586649392, -495.4277635445095, -495.4277638756905], initial_molecule_=None, final_molecule_=Molecule(name='C10H8N2', formula='C10H8N2', hash='eae3619'), trajectory_ids_=None, trajectory_records_=None), (-30,): OptimizationRecord(id=21356249, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-px4t6-d74965fc-f27d-49b5-816b-2557c786d494', created_on=datetime.datetime(2020, 7, 23, 21, 25, 44, 463376), modified_on=datetime.datetime(2020, 7, 23, 21, 39, 45, 850133), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -30, 'indices': [4, 8, 9, 11]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14854207, final_molecule_id=14855514, energies=[-495.42803596012055, -495.42803730484366, -495.42804676473685, -495.4279651623986, -495.4280004144274, -495.42799838059636, -495.42800685906, -495.42800698666696], initial_molecule_=None, final_molecule_=Molecule(name='C10H8N2', formula='C10H8N2', hash='6d9905f'), trajectory_ids_=None, trajectory_records_=None), (-90,): OptimizationRecord(id=21356248, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-ss24r-064d13fe-c114-4dfe-be72-006fee9eebc4', created_on=datetime.datetime(2020, 7, 23, 21, 25, 43, 468205), modified_on=datetime.datetime(2020, 7, 23, 21, 34, 31, 701805), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -90, 'indices': [4, 8, 9, 11]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14853984, final_molecule_id=14855227, energies=[-495.42244076329206, -495.42167803250777, -495.4213198066523, -495.42094658843644, -495.4212262806725, -495.42143428323675, -495.42141654038664, -495.42149391685575, -495.421489943906, -495.4214969164064, -495.42149696022295], initial_molecule_=None, final_molecule_=Molecule(name='C10H8N2', formula='C10H8N2', hash='e588988'), trajectory_ids_=None, trajectory_records_=None), (-120,): OptimizationRecord(id=21356247, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-hqlrn-84a73092-b606-46f5-9299-503bebaa626c', created_on=datetime.datetime(2020, 7, 23, 21, 25, 42, 475715), modified_on=datetime.datetime(2020, 7, 23, 21, 35, 11, 431306), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -120, 'indices': [4, 8, 9, 11]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14853984, final_molecule_id=14855274, energies=[-495.4224407569527, -495.42309133051907, -495.4235726172303, -495.42435918014945, -495.4245586541986, -495.4246015244936, -495.42463481301843, -495.42465661853726, -495.4246581725751, -495.42466936258046, -495.42466948352836], initial_molecule_=None, final_molecule_=Molecule(name='C10H8N2', formula='C10H8N2', hash='277cf79'), trajectory_ids_=None, trajectory_records_=None), (-15,): OptimizationRecord(id=21354202, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-7p5dv-5ae6322b-91de-4f91-9e3f-b416db861c2c', created_on=datetime.datetime(2020, 7, 23, 21, 10, 5, 180273), modified_on=datetime.datetime(2020, 7, 23, 21, 23, 4, 329533), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -15, 'indices': [4, 8, 9, 11]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14852537, final_molecule_id=14854207, energies=[-495.4277636679551, -495.42766491294987, -495.42769828802744, -495.4277285125169, -495.42792626646934, -495.428006858069, -495.42800332049046, -495.42803380641, -495.4280348863835, -495.42803596578096, -495.4280359596152], initial_molecule_=None, final_molecule_=Molecule(name='C10H8N2', formula='C10H8N2', hash='71f18ff'), trajectory_ids_=None, trajectory_records_=None), (-135,): OptimizationRecord(id=21354200, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-mr66l-afd2c202-ead4-40d9-ad50-b537fcdb8aa0', created_on=datetime.datetime(2020, 7, 23, 21, 10, 3, 231051), modified_on=datetime.datetime(2020, 7, 23, 21, 24, 46, 661441), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -135, 'indices': [4, 8, 9, 11]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14844023, final_molecule_id=14854405, energies=[-495.4246694184289, -495.4255387977453, -495.4260701423216, -495.42680336608225, -495.4268445190661, -495.42684058042516, -495.42685032311334, -495.42684919659246, -495.4268509924971, -495.42685085873296], initial_molecule_=None, final_molecule_=Molecule(name='C10H8N2', formula='C10H8N2', hash='378d3e2'), trajectory_ids_=None, trajectory_records_=None), (30,): OptimizationRecord(id=21342590, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 19, 27, 52, 560708), modified_on=datetime.datetime(2020, 7, 23, 19, 43, 45, 658162), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 30, 'indices': [4, 8, 9, 11]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14841761, final_molecule_id=14843836, energies=[-495.42803633758746, -495.428034608211, -495.42804062314707, -495.4279721016956, -495.42799912260205, -495.4279920335892, -495.4280071473065, -495.42800684882206], initial_molecule_=None, final_molecule_=Molecule(name='C10H8N2', formula='C10H8N2', hash='5ab62cb'), trajectory_ids_=None, trajectory_records_=None), (-150,): OptimizationRecord(id=21342587, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 19, 27, 49, 643307), modified_on=datetime.datetime(2020, 7, 23, 19, 44, 48, 202928), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -150, 'indices': [4, 8, 9, 11]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14841652, final_molecule_id=14844014, energies=[-495.4268502523565, -495.4274176050482, -495.4276938536267, -495.42796392062144, -495.4280028571311, -495.42800554740944, -495.42801487667737, -495.42801281836455, -495.4280157389066, -495.4280157899545], initial_molecule_=None, final_molecule_=Molecule(name='C10H8N2', formula='C10H8N2', hash='eb4ecac'), trajectory_ids_=None, trajectory_records_=None), (15,): OptimizationRecord(id=21340324, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 19, 9, 58, 963360), modified_on=datetime.datetime(2020, 7, 23, 19, 26, 40, 515880), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 15, 'indices': [4, 8, 9, 11]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14839536, final_molecule_id=14841761, energies=[-495.4280058232114, -495.42805741536694, -495.4280340579109, -495.4279674271365, -495.42801694809714, -495.4280228594082, -495.4280340891608, -495.4280312240841, -495.4280365447279, -495.42803633566655], initial_molecule_=None, final_molecule_=Molecule(name='C10H8N2', formula='C10H8N2', hash='85a8233'), trajectory_ids_=None, trajectory_records_=None), (-165,): OptimizationRecord(id=21340322, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 19, 9, 57, 23296), modified_on=datetime.datetime(2020, 7, 23, 19, 26, 40, 515880), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -165, 'indices': [4, 8, 9, 11]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14839529, final_molecule_id=14841752, energies=[-495.42801550647766, -495.4280645409829, -495.428050128483, -495.42795639549126, -495.4280096483982, -495.42801606114966, -495.428030010397, -495.4280266635018, -495.4280314762539, -495.42803147111954], initial_molecule_=None, final_molecule_=Molecule(name='C10H8N2', formula='C10H8N2', hash='122d584'), trajectory_ids_=None, trajectory_records_=None), (165,): OptimizationRecord(id=21334663, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 18, 17, 48, 39483), modified_on=datetime.datetime(2020, 7, 23, 18, 44, 45, 459366), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 165, 'indices': [4, 8, 9, 11]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14834355, final_molecule_id=14837136, energies=[-495.4277637782737, -495.42766986899613, -495.4277117745455, -495.4277600526004, -495.42785912250423, -495.4278920730774, -495.427929754749, -495.4279832489888, -495.42801664189017, -495.42802097933406, -495.4280299955646, -495.4280288410865, -495.4280314421364, -495.42803146216863], initial_molecule_=None, final_molecule_=Molecule(name='C10H8N2', formula='C10H8N2', hash='8806afb'), trajectory_ids_=None, trajectory_records_=None), (75,): OptimizationRecord(id=21334662, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 18, 17, 47, 57301), modified_on=datetime.datetime(2020, 7, 23, 18, 44, 45, 459366), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 75, 'indices': [4, 8, 9, 11]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14834305, final_molecule_id=14837129, energies=[-495.42468397136815, -495.42364064324545, -495.4230693946295, -495.42236379071136, -495.4223757661975, -495.42247998161656, -495.422481135254, -495.4224832852074], initial_molecule_=None, final_molecule_=Molecule(name='C10H8N2', formula='C10H8N2', hash='8cc8744'), trajectory_ids_=None, trajectory_records_=None), (45,): OptimizationRecord(id=21334661, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 18, 17, 46, 80356), modified_on=datetime.datetime(2020, 7, 23, 18, 44, 45, 459366), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 45, 'indices': [4, 8, 9, 11]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14834305, final_molecule_id=14837122, energies=[-495.42468397136764, -495.42552662864415, -495.426049660189, -495.42680096037617, -495.4268239663496, -495.4268214474495, -495.42683133159625, -495.42683073795735], initial_molecule_=None, final_molecule_=Molecule(name='C10H8N2', formula='C10H8N2', hash='5bb5dae'), trajectory_ids_=None, trajectory_records_=None), (180,): OptimizationRecord(id=21330999, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 17, 41, 56, 491686), modified_on=datetime.datetime(2020, 7, 23, 18, 16, 3, 40993), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 180, 'indices': [4, 8, 9, 11]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14830899, final_molecule_id=14834355, energies=[-495.42803107684216, -495.4277633699205, -495.4276514842662, -495.427612731495, -495.4276323127158, -495.42775829337046, -495.4277510792925, -495.42776340089756, -495.42776377879426], initial_molecule_=None, final_molecule_=Molecule(name='C10H8N2', formula='C10H8N2', hash='496095d'), trajectory_ids_=None, trajectory_records_=None), (90,): OptimizationRecord(id=21330997, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 17, 41, 54, 532787), modified_on=datetime.datetime(2020, 7, 23, 18, 16, 3, 40993), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 90, 'indices': [4, 8, 9, 11]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14830871, final_molecule_id=14834338, energies=[-495.42248312780526, -495.42172099727554, -495.42136338266187, -495.42105069969665, -495.4213352855579, -495.4213178231956, -495.4214731790443, -495.42148317083905, -495.42149452634726, -495.42149626379313, -495.4214969928976], initial_molecule_=None, final_molecule_=Molecule(name='C10H8N2', formula='C10H8N2', hash='e2329f3'), trajectory_ids_=None, trajectory_records_=None), (60,): OptimizationRecord(id=21330996, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 17, 41, 53, 544857), modified_on=datetime.datetime(2020, 7, 23, 18, 14, 59, 779607), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 60, 'indices': [4, 8, 9, 11]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14830871, final_molecule_id=14834305, energies=[-495.42248312780464, -495.4231437050043, -495.42362319026427, -495.4244139791743, -495.42459318574015, -495.4246062615016, -495.4246174252077, -495.4246329514434, -495.4246528283941, -495.42467982043775, -495.4246842554366, -495.4246839739419], initial_molecule_=None, final_molecule_=Molecule(name='C10H8N2', formula='C10H8N2', hash='ba0f47a'), trajectory_ids_=None, trajectory_records_=None), (150,): OptimizationRecord(id=21322893, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 15, 49, 58, 33122), modified_on=datetime.datetime(2020, 7, 23, 16, 49, 32, 750171), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 150, 'indices': [4, 8, 9, 11]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14823455, final_molecule_id=14827092, energies=[-495.42684982359367, -495.42740649343085, -495.4276510162713, -495.42797325730754, -495.42800544783813, -495.42800422665414, -495.42801524135314, -495.4280131596613, -495.4280155172042], initial_molecule_=None, final_molecule_=Molecule(name='C10H8N2', formula='C10H8N2', hash='fbe210f'), trajectory_ids_=None, trajectory_records_=None), (120,): OptimizationRecord(id=21322892, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 15, 49, 57, 44136), modified_on=datetime.datetime(2020, 7, 23, 16, 49, 32, 750171), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 120, 'indices': [4, 8, 9, 11]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14823455, final_molecule_id=14827084, energies=[-495.42684982359395, -495.4259962516871, -495.425430207939, -495.42459268817476, -495.4246511007376, -495.4246494842106, -495.42466884529574, -495.42466759400423, -495.4246693648857], initial_molecule_=None, final_molecule_=Molecule(name='C10H8N2', formula='C10H8N2', hash='89d0333'), trajectory_ids_=None, trajectory_records_=None), (135,): OptimizationRecord(id=21284113, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 22, 15, 49, 56, 399370), modified_on=datetime.datetime(2020, 7, 23, 15, 49, 29, 756905), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 135, 'indices': [4, 8, 9, 11]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14785336, final_molecule_id=14823455, energies=[-495.42466528729716, -495.4255262183472, -495.4260613068523, -495.42680722990985, -495.4268291424602, -495.42684971370795, -495.4268498221876], initial_molecule_=None, final_molecule_=Molecule(name='C10H8N2', formula='C10H8N2', hash='d1efcc9'), trajectory_ids_=None, trajectory_records_=None), (105,): OptimizationRecord(id=21284112, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 22, 15, 49, 45, 405234), modified_on=datetime.datetime(2020, 7, 23, 15, 49, 29, 756905), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 105, 'indices': [4, 8, 9, 11]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14785336, final_molecule_id=14823447, energies=[-495.4246652872974, -495.42359937734864, -495.4230123006126, -495.4222505740138, -495.4223402250286, -495.4224381177442, -495.4224248842685, -495.4224441543856, -495.4224437538766], initial_molecule_=None, final_molecule_=Molecule(name='C10H8N2', formula='C10H8N2', hash='1a341ff'), trajectory_ids_=None, trajectory_records_=None)}),\n", + " Molecule with name '' with bad SMILES and Hill formula 'C10H8N2'),\n", + " (TorsiondriveRecord(id=21272380, record_type='torsiondrive', is_service=True, properties={}, extras={}, status=, manager_name=None, created_on=datetime.datetime(2020, 7, 21, 16, 42, 27, 867396), modified_on=datetime.datetime(2020, 7, 21, 16, 42, 27, 867394), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=TorsiondriveSpecification(program='torsiondrive', optimization_specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), keywords=TorsiondriveKeywords(dihedrals=[(3, 5, 6, 7)], grid_spacing=[15], dihedral_ranges=None, energy_decrease_thresh=None, energy_upper_limit=0.05)), initial_molecules_ids_=None, optimizations_=None, initial_molecules_=None, optimizations_cache_=None, minimum_optimizations_cache_={(30,): OptimizationRecord(id=21364240, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 24, 0, 39, 41, 36432), modified_on=datetime.datetime(2020, 7, 24, 0, 41, 52, 638597), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 30, 'indices': [3, 5, 6, 7]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14861880, final_molecule_id=14862028, energies=[-489.39534693437025, -489.39513535328354, -489.39501401868245, -489.3948049889209, -489.39486183366483, -489.39485836503684, -489.39487156784594, -489.39486836295595, -489.3948730463209, -489.39487300271], initial_molecule_=None, final_molecule_=Molecule(name='C7H6N4', formula='C7H6N4', hash='e2fcf0c'), trajectory_ids_=None, trajectory_records_=None), (0,): OptimizationRecord(id=21364238, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-bqvrc-de10b146-1cfb-435c-af5d-9e59788a98c4', created_on=datetime.datetime(2020, 7, 24, 0, 39, 39, 54003), modified_on=datetime.datetime(2020, 7, 24, 0, 45, 21, 833240), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 0, 'indices': [3, 5, 6, 7]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14861880, final_molecule_id=14862079, energies=[-489.39534693078235, -489.3952884294971, -489.3952752244135, -489.39528081781646, -489.39540063124497, -489.39540246004503, -489.3954072982267, -489.39540629377655, -489.3954081920656], initial_molecule_=None, final_molecule_=Molecule(name='C7H6N4', formula='C7H6N4', hash='5858451'), trajectory_ids_=None, trajectory_records_=None), (-30,): OptimizationRecord(id=21364237, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-dw6lx-78b7b826-e963-465a-b7ec-dc6a957b59e9', created_on=datetime.datetime(2020, 7, 24, 0, 39, 38, 59459), modified_on=datetime.datetime(2020, 7, 24, 0, 42, 11, 457684), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -30, 'indices': [3, 5, 6, 7]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14861889, final_molecule_id=14862037, energies=[-489.3953469251202, -489.3951353529716, -489.3950140189368, -489.3948050003539, -489.39486186318067, -489.39485843324684, -489.3948715856658, -489.3948683845757, -489.3948730430647, -489.3948730048434], initial_molecule_=None, final_molecule_=Molecule(name='C7H6N4', formula='C7H6N4', hash='2ae05f8'), trajectory_ids_=None, trajectory_records_=None), (45,): OptimizationRecord(id=21364044, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-m4rmn-9b434bc5-4d5e-46e6-9c41-4d69ad6948cd', created_on=datetime.datetime(2020, 7, 24, 0, 31, 44, 981983), modified_on=datetime.datetime(2020, 7, 24, 0, 37, 53, 665918), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 45, 'indices': [3, 5, 6, 7]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14861412, final_molecule_id=14861929, energies=[-489.39487299779637, -489.3943864326758, -489.3940851439206, -489.39361953143566, -489.39367243331805, -489.39367107909936, -489.3936852591059, -489.3936842484003, -489.39368614170286], initial_molecule_=None, final_molecule_=Molecule(name='C7H6N4', formula='C7H6N4', hash='5c71407'), trajectory_ids_=None, trajectory_records_=None), (15,): OptimizationRecord(id=21364043, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-m4rmn-9b434bc5-4d5e-46e6-9c41-4d69ad6948cd', created_on=datetime.datetime(2020, 7, 24, 0, 31, 43, 994984), modified_on=datetime.datetime(2020, 7, 24, 0, 35, 51, 9904), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 15, 'indices': [3, 5, 6, 7]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14861412, final_molecule_id=14861880, energies=[-489.3948729977958, -489.39507626530485, -489.39516968167885, -489.3952547357536, -489.3953246387215, -489.39532864766744, -489.3953437485948, -489.3953407613918, -489.3953470000538, -489.3953469308145], initial_molecule_=None, final_molecule_=Molecule(name='C7H6N4', formula='C7H6N4', hash='8a67815'), trajectory_ids_=None, trajectory_records_=None), (-15,): OptimizationRecord(id=21364042, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-67cp5-d8a5f537-043f-404e-92f2-ed20d3d913d9', created_on=datetime.datetime(2020, 7, 24, 0, 31, 42, 989413), modified_on=datetime.datetime(2020, 7, 24, 0, 36, 19, 637070), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -15, 'indices': [3, 5, 6, 7]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14861752, final_molecule_id=14861889, energies=[-489.39487299146396, -489.3950762778357, -489.39516969516063, -489.39525474481263, -489.3953246479465, -489.3953286611896, -489.39534375518576, -489.3953407483714, -489.3953469955183, -489.3953469270987], initial_molecule_=None, final_molecule_=Molecule(name='C7H6N4', formula='C7H6N4', hash='a1c08b1'), trajectory_ids_=None, trajectory_records_=None), (60,): OptimizationRecord(id=21363522, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-jjtdg-509d5bb6-8f8e-468b-9d8d-68115016de98', created_on=datetime.datetime(2020, 7, 24, 0, 21, 45, 17532), modified_on=datetime.datetime(2020, 7, 24, 0, 28, 23, 528287), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 60, 'indices': [3, 5, 6, 7]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14861208, final_molecule_id=14861677, energies=[-489.39368579776624, -489.39292606589004, -489.3924830958571, -489.3918749290163, -489.39194724948453, -489.39195051555, -489.39196611705125, -489.39196584007203, -489.39196991601443, -489.3919698090982], initial_molecule_=None, final_molecule_=Molecule(name='C7H6N4', formula='C7H6N4', hash='2a665ac'), trajectory_ids_=None, trajectory_records_=None), (-60,): OptimizationRecord(id=21363519, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-wvdn5-1979b993-daaf-499d-97fb-5b014089f154', created_on=datetime.datetime(2020, 7, 24, 0, 21, 42, 42911), modified_on=datetime.datetime(2020, 7, 24, 0, 24, 15, 507605), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -60, 'indices': [3, 5, 6, 7]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14861133, final_molecule_id=14861346, energies=[-489.3936857973696, -489.39292607129994, -489.39248310263804, -489.39187495106455, -489.39194724398385, -489.39195048613726, -489.39196613385593, -489.39196584276976, -489.3919699082123, -489.3919698043317], initial_molecule_=None, final_molecule_=Molecule(name='C7H6N4', formula='C7H6N4', hash='748012a'), trajectory_ids_=None, trajectory_records_=None), (75,): OptimizationRecord(id=21363242, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-dw6lx-78b7b826-e963-465a-b7ec-dc6a957b59e9', created_on=datetime.datetime(2020, 7, 24, 0, 13, 40, 950070), modified_on=datetime.datetime(2020, 7, 24, 0, 21, 24, 337210), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 75, 'indices': [3, 5, 6, 7]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14860879, final_molecule_id=14861277, energies=[-489.3919691327622, -489.39112754470034, -489.390684510791, -489.3901454825586, -489.39023718532985, -489.39030329344223, -489.39030260585054, -489.3903210659272, -489.39031955572955, -489.3903237483946, -489.3903240233825], initial_molecule_=None, final_molecule_=Molecule(name='C7H6N4', formula='C7H6N4', hash='90c1d8a'), trajectory_ids_=None, trajectory_records_=None), (-45,): OptimizationRecord(id=21363240, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-px4t6-d74965fc-f27d-49b5-816b-2557c786d494', created_on=datetime.datetime(2020, 7, 24, 0, 13, 38, 993697), modified_on=datetime.datetime(2020, 7, 24, 0, 17, 14, 165225), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -45, 'indices': [3, 5, 6, 7]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14860770, final_molecule_id=14861133, energies=[-489.39196915385327, -489.3926112006908, -489.39302660550686, -489.3936076561726, -489.3936629707364, -489.3936728051268, -489.393681881803, -489.3936836894457, -489.39368537822645, -489.39368579854715], initial_molecule_=None, final_molecule_=Molecule(name='C7H6N4', formula='C7H6N4', hash='5853a18'), trajectory_ids_=None, trajectory_records_=None), (-75,): OptimizationRecord(id=21363239, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-jjtdg-509d5bb6-8f8e-468b-9d8d-68115016de98', created_on=datetime.datetime(2020, 7, 24, 0, 13, 38, 18262), modified_on=datetime.datetime(2020, 7, 24, 0, 17, 12, 645311), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -75, 'indices': [3, 5, 6, 7]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14860770, final_molecule_id=14861123, energies=[-489.3919691533937, -489.39112756205617, -489.3906845261266, -489.39014548359825, -489.39023731064225, -489.390303291927, -489.3903029013821, -489.39032106103997, -489.3903195702573, -489.3903237535283, -489.39032402669994], initial_molecule_=None, final_molecule_=Molecule(name='C7H6N4', formula='C7H6N4', hash='db77de2'), trajectory_ids_=None, trajectory_records_=None), (90,): OptimizationRecord(id=21335057, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 18, 21, 44, 743994), modified_on=datetime.datetime(2020, 7, 23, 18, 49, 7, 307568), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 90, 'indices': [3, 5, 6, 7]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14834569, final_molecule_id=14837613, energies=[-489.39032403608263, -489.38969535161857, -489.3894126905146, -489.38922546059405, -489.38936038422804, -489.38941984305234, -489.38948632788237, -489.3895100036246, -489.3895743820827, -489.38959548687126, -489.38960694614167, -489.3896100880179, -489.38961069800246], initial_molecule_=None, final_molecule_=Molecule(name='C7H6N4', formula='C7H6N4', hash='5b4add7'), trajectory_ids_=None, trajectory_records_=None), (-90,): OptimizationRecord(id=21335056, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 18, 21, 43, 754722), modified_on=datetime.datetime(2020, 7, 23, 18, 48, 4, 380814), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -90, 'indices': [3, 5, 6, 7]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14834559, final_molecule_id=14837547, energies=[-489.3903240341819, -489.38969534626017, -489.3894126618196, -489.3892253847759, -489.3893601654504, -489.38941995640374, -489.38948632589114, -489.3895100701614, -489.38957438124976, -489.3895954686764, -489.38960695392956, -489.3896100718777, -489.3896106910107], initial_molecule_=None, final_molecule_=Molecule(name='C7H6N4', formula='C7H6N4', hash='db24269'), trajectory_ids_=None, trajectory_records_=None), (135,): OptimizationRecord(id=21331491, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 17, 45, 53, 643286), modified_on=datetime.datetime(2020, 7, 23, 18, 20, 14, 428384), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 135, 'indices': [3, 5, 6, 7]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14831426, final_molecule_id=14834715, energies=[-489.3919960389753, -489.3926617275432, -489.39306785618965, -489.39362040243606, -489.3936975966489, -489.39370190346995, -489.3937130989633, -489.393712473864, -489.3937163690693, -489.3937160277394], initial_molecule_=None, final_molecule_=Molecule(name='C7H6N4', formula='C7H6N4', hash='1bb8303'), trajectory_ids_=None, trajectory_records_=None), (105,): OptimizationRecord(id=21331490, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 17, 45, 52, 654806), modified_on=datetime.datetime(2020, 7, 23, 18, 18, 8, 980561), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 105, 'indices': [3, 5, 6, 7]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14831426, final_molecule_id=14834569, energies=[-489.3919960389743, -489.3911322340233, -489.39068012732747, -489.39011814572723, -489.39021345008746, -489.3903044824376, -489.39029847084373, -489.39032103492497, -489.39031831202834, -489.3903237288647, -489.3903240358162], initial_molecule_=None, final_molecule_=Molecule(name='C7H6N4', formula='C7H6N4', hash='6611c3d'), trajectory_ids_=None, trajectory_records_=None), (-105,): OptimizationRecord(id=21331489, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 17, 45, 51, 664283), modified_on=datetime.datetime(2020, 7, 23, 18, 18, 8, 980561), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -105, 'indices': [3, 5, 6, 7]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14831184, final_molecule_id=14834559, energies=[-489.3919960591437, -489.3911325962622, -489.39068019771946, -489.39011822979086, -489.39021349908575, -489.39030430732333, -489.39029789446124, -489.39032100823255, -489.3903182643064, -489.3903237266832, -489.39032403083235], initial_molecule_=None, final_molecule_=Molecule(name='C7H6N4', formula='C7H6N4', hash='ed50858'), trajectory_ids_=None, trajectory_records_=None), (-135,): OptimizationRecord(id=21331488, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 17, 45, 50, 678621), modified_on=datetime.datetime(2020, 7, 23, 18, 18, 8, 980561), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -135, 'indices': [3, 5, 6, 7]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14831184, final_molecule_id=14834550, energies=[-489.3919960591437, -489.39266148830484, -489.3930678563458, -489.39362023291955, -489.3936975592003, -489.39370199608607, -489.39371311223164, -489.3937125647106, -489.39371635803235, -489.3937159949594], initial_molecule_=None, final_molecule_=Molecule(name='C7H6N4', formula='C7H6N4', hash='289e4f0'), trajectory_ids_=None, trajectory_records_=None), (150,): OptimizationRecord(id=21327106, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 16, 55, 50, 179543), modified_on=datetime.datetime(2020, 7, 23, 17, 44, 19, 320805), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 150, 'indices': [3, 5, 6, 7]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14827355, final_molecule_id=14831435, energies=[-489.3937152655994, -489.3942105533358, -489.39449602309406, -489.39481180431056, -489.3948650666199, -489.3948710198162, -489.3948841368684, -489.39488340268787, -489.3948868321747, -489.3948863689483], initial_molecule_=None, final_molecule_=Molecule(name='C7H6N4', formula='C7H6N4', hash='bddb2fb'), trajectory_ids_=None, trajectory_records_=None), (120,): OptimizationRecord(id=21327105, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 16, 55, 49, 151393), modified_on=datetime.datetime(2020, 7, 23, 17, 44, 19, 320805), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 120, 'indices': [3, 5, 6, 7]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14827355, final_molecule_id=14831426, energies=[-489.39371526559927, -489.39296061318925, -489.3925159335529, -489.3918907394659, -489.39196751824875, -489.39195961386105, -489.3919933831387, -489.39199164363936, -489.3919958960569, -489.3919960389755], initial_molecule_=None, final_molecule_=Molecule(name='C7H6N4', formula='C7H6N4', hash='29f7cea'), trajectory_ids_=None, trajectory_records_=None), (-120,): OptimizationRecord(id=21327104, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 16, 55, 48, 134070), modified_on=datetime.datetime(2020, 7, 23, 17, 42, 14, 244417), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -120, 'indices': [3, 5, 6, 7]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14827348, final_molecule_id=14831184, energies=[-489.39371524904124, -489.39296063333245, -489.3925159004721, -489.3918908300463, -489.3919677014699, -489.39195974127693, -489.39199342805955, -489.39199189331316, -489.39199591271694, -489.39199606185514], initial_molecule_=None, final_molecule_=Molecule(name='C7H6N4', formula='C7H6N4', hash='ebc6971'), trajectory_ids_=None, trajectory_records_=None), (-150,): OptimizationRecord(id=21327103, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 16, 55, 47, 137835), modified_on=datetime.datetime(2020, 7, 23, 17, 41, 4, 850365), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -150, 'indices': [3, 5, 6, 7]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14827348, final_molecule_id=14831024, energies=[-489.3937152490412, -489.39421047204945, -489.39449607965787, -489.3948116515909, -489.3948649092761, -489.39487126364133, -489.39488406534883, -489.39488354540606, -489.39488682681906, -489.39488637506224], initial_molecule_=None, final_molecule_=Molecule(name='C7H6N4', formula='C7H6N4', hash='e848608'), trajectory_ids_=None, trajectory_records_=None), (165,): OptimizationRecord(id=21323601, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 16, 1, 56, 561729), modified_on=datetime.datetime(2020, 7, 23, 16, 55, 45, 657200), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 165, 'indices': [3, 5, 6, 7]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14824105, final_molecule_id=14827362, energies=[-489.3948851380563, -489.39507824296874, -489.3951787423504, -489.39523602148984, -489.3953145635217, -489.39534165432036, -489.3953447122701, -489.39534770839316, -489.3953488720774, -489.3953487915876], initial_molecule_=None, final_molecule_=Molecule(name='C7H6N4', formula='C7H6N4', hash='1006c7e'), trajectory_ids_=None, trajectory_records_=None), (-165,): OptimizationRecord(id=21323598, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 16, 1, 53, 715241), modified_on=datetime.datetime(2020, 7, 23, 16, 55, 45, 657200), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -165, 'indices': [3, 5, 6, 7]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14824066, final_molecule_id=14827339, energies=[-489.3948851292484, -489.3950782261434, -489.39517865951296, -489.395235870038, -489.3953145383486, -489.39534168399877, -489.39534464493744, -489.39534773584035, -489.3953488650125, -489.3953487845875], initial_molecule_=None, final_molecule_=Molecule(name='C7H6N4', formula='C7H6N4', hash='71b4279'), trajectory_ids_=None, trajectory_records_=None), (180,): OptimizationRecord(id=21272470, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-005aa8c3-3d8b-4769-a3f3-825912deed44', created_on=datetime.datetime(2020, 7, 21, 16, 44, 20, 481744), modified_on=datetime.datetime(2020, 7, 21, 18, 8, 13, 531952), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 180, 'indices': [3, 5, 6, 7]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14774147, final_molecule_id=14775199, energies=[-489.3924144182066, -489.3940314952411, -489.39472827466335, -489.3952769924656, -489.3952720748884, -489.3953876239905, -489.3953862659613, -489.3954142589124, -489.39541265800904, -489.39541530951954, -489.39541533516865], initial_molecule_=None, final_molecule_=Molecule(name='C7H6N4', formula='C7H6N4', hash='448ee76'), trajectory_ids_=None, trajectory_records_=None)}),\n", + " Molecule with name '' with bad SMILES and Hill formula 'C7H6N4'),\n", + " (TorsiondriveRecord(id=21272389, record_type='torsiondrive', is_service=True, properties={}, extras={}, status=, manager_name=None, created_on=datetime.datetime(2020, 7, 21, 16, 42, 29, 358879), modified_on=datetime.datetime(2020, 7, 21, 16, 42, 29, 358877), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=TorsiondriveSpecification(program='torsiondrive', optimization_specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), keywords=TorsiondriveKeywords(dihedrals=[(3, 5, 8, 9)], grid_spacing=[15], dihedral_ranges=None, energy_decrease_thresh=None, energy_upper_limit=0.05)), initial_molecules_ids_=None, optimizations_=None, initial_molecules_=None, optimizations_cache_=None, minimum_optimizations_cache_={(150,): OptimizationRecord(id=21410040, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-755bd6d8cb-7wvv6-bb2a61cd-7a72-4e72-b855-e3fb9bfae2f3', created_on=datetime.datetime(2020, 7, 26, 13, 33, 58, 314848), modified_on=datetime.datetime(2020, 7, 26, 13, 37, 6, 383590), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 150, 'indices': [3, 5, 8, 9]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14905921, final_molecule_id=14906277, energies=[-477.17420047885423, -477.17471635922664, -477.1750003315212, -477.17532088522836, -477.17537310789294, -477.1753859700691, -477.1753886520927, -477.17539014415894, -477.17539185562504, -477.1753918436277], initial_molecule_=None, final_molecule_=Molecule(name='C9H7NO', formula='C9H7NO', hash='783389c'), trajectory_ids_=None, trajectory_records_=None), (165,): OptimizationRecord(id=21409918, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-f41e24dd-5627-440e-975e-5288f9053606', created_on=datetime.datetime(2020, 7, 26, 13, 29, 48, 75063), modified_on=datetime.datetime(2020, 7, 26, 13, 31, 53, 190685), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 165, 'indices': [3, 5, 8, 9]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14904659, final_molecule_id=14905930, energies=[-477.1758769418804, -477.1757640039741, -477.175738995532, -477.1757367570335, -477.17581703987156, -477.1758239024228, -477.17582758057245, -477.17583023530466, -477.1758295940688], initial_molecule_=None, final_molecule_=Molecule(name='C9H7NO', formula='C9H7NO', hash='6ab7eae'), trajectory_ids_=None, trajectory_records_=None), (135,): OptimizationRecord(id=21409917, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-f41e24dd-5627-440e-975e-5288f9053606', created_on=datetime.datetime(2020, 7, 26, 13, 29, 47, 101033), modified_on=datetime.datetime(2020, 7, 26, 13, 31, 53, 190685), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 135, 'indices': [3, 5, 8, 9]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14904667, final_molecule_id=14905921, energies=[-477.17241230068976, -477.1730878283093, -477.1735171415809, -477.1741124514435, -477.1741856514368, -477.1741937581415, -477.1741976466014, -477.1741988657814, -477.17420048607113, -477.17420047808764], initial_molecule_=None, final_molecule_=Molecule(name='C9H7NO', formula='C9H7NO', hash='9556163'), trajectory_ids_=None, trajectory_records_=None), (180,): OptimizationRecord(id=21408162, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-f41e24dd-5627-440e-975e-5288f9053606', created_on=datetime.datetime(2020, 7, 26, 12, 57, 53, 763658), modified_on=datetime.datetime(2020, 7, 26, 13, 5, 27, 57193), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 180, 'indices': [3, 5, 8, 9]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14904098, final_molecule_id=14904659, energies=[-477.1758297559869, -477.1757703657013, -477.17575817827236, -477.175772018131, -477.17586775989326, -477.1758717262465, -477.17587587450544, -477.175877197614, -477.17587694128895], initial_molecule_=None, final_molecule_=Molecule(name='C9H7NO', formula='C9H7NO', hash='b9fab3f'), trajectory_ids_=None, trajectory_records_=None), (120,): OptimizationRecord(id=21408161, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-f41e24dd-5627-440e-975e-5288f9053606', created_on=datetime.datetime(2020, 7, 26, 12, 57, 52, 750063), modified_on=datetime.datetime(2020, 7, 26, 13, 6, 29, 18399), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 120, 'indices': [3, 5, 8, 9]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14903862, final_molecule_id=14904667, energies=[-477.17073300272506, -477.17120924098714, -477.1715656600622, -477.17220177164796, -477.172221554683, -477.17231892652666, -477.1723550852716, -477.1723828006436, -477.17240918435033, -477.1724101855636, -477.1724117807481, -477.1724123006901], initial_molecule_=None, final_molecule_=Molecule(name='C9H7NO', formula='C9H7NO', hash='ddbb5a1'), trajectory_ids_=None, trajectory_records_=None), (-150,): OptimizationRecord(id=21408159, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-f41e24dd-5627-440e-975e-5288f9053606', created_on=datetime.datetime(2020, 7, 26, 12, 57, 50, 693952), modified_on=datetime.datetime(2020, 7, 26, 13, 5, 27, 57193), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -150, 'indices': [3, 5, 8, 9]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14904098, final_molecule_id=14904651, energies=[-477.17582975598657, -477.1756376657308, -477.1755245351066, -477.1753160360825, -477.17537821646187, -477.1753822788224, -477.17538969657426, -477.17539133892683, -477.1753912013897], initial_molecule_=None, final_molecule_=Molecule(name='C9H7NO', formula='C9H7NO', hash='79f2a86'), trajectory_ids_=None, trajectory_records_=None), (105,): OptimizationRecord(id=21406339, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-f41e24dd-5627-440e-975e-5288f9053606', created_on=datetime.datetime(2020, 7, 26, 11, 51, 51, 472717), modified_on=datetime.datetime(2020, 7, 26, 12, 48, 56, 451952), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 105, 'indices': [3, 5, 8, 9]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14902409, final_molecule_id=14903862, energies=[-477.17006858237596, -477.1700027064985, -477.17005251617854, -477.170285096785, -477.17054108350186, -477.170600442705, -477.1706992141438, -477.17070424203524, -477.17072803937253, -477.1707268283667, -477.1707329507118, -477.17073299829553], initial_molecule_=None, final_molecule_=Molecule(name='C9H7NO', formula='C9H7NO', hash='adf158d'), trajectory_ids_=None, trajectory_records_=None), (-135,): OptimizationRecord(id=21406337, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-f41e24dd-5627-440e-975e-5288f9053606', created_on=datetime.datetime(2020, 7, 26, 11, 51, 49, 532915), modified_on=datetime.datetime(2020, 7, 26, 12, 47, 54, 501131), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -135, 'indices': [3, 5, 8, 9]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14902321, final_molecule_id=14903834, energies=[-477.17539003656736, -477.174924416172, -477.17462152037655, -477.1741195271584, -477.17418023210126, -477.17418591768285, -477.1741953235912, -477.1741994786112, -477.174199138061], initial_molecule_=None, final_molecule_=Molecule(name='C9H7NO', formula='C9H7NO', hash='347d557'), trajectory_ids_=None, trajectory_records_=None), (-165,): OptimizationRecord(id=21406336, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-755bd6d8cb-987rn-557f07e1-9cc7-4fb3-8bfc-e7460ac7682f', created_on=datetime.datetime(2020, 7, 26, 11, 51, 48, 514788), modified_on=datetime.datetime(2020, 7, 26, 12, 57, 17, 992383), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -165, 'indices': [3, 5, 8, 9]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14902321, final_molecule_id=14904098, energies=[-477.17539003805405, -477.1755802506798, -477.1756663110291, -477.1757528599494, -477.1758139173519, -477.1758187512391, -477.1758279090792, -477.1758290387844, -477.17582975063095], initial_molecule_=None, final_molecule_=Molecule(name='C9H7NO', formula='C9H7NO', hash='7d1c739'), trajectory_ids_=None, trajectory_records_=None), (90,): OptimizationRecord(id=21371315, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-f41e24dd-5627-440e-975e-5288f9053606', created_on=datetime.datetime(2020, 7, 24, 5, 31, 40, 329612), modified_on=datetime.datetime(2020, 7, 26, 11, 50, 41, 668335), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 90, 'indices': [3, 5, 8, 9]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14868599, final_molecule_id=14902409, energies=[-477.17080640132855, -477.17019528461304, -477.16992240966846, -477.1696650598374, -477.16988557473985, -477.1699762865029, -477.17004964319796, -477.17004576996584, -477.17006471563974, -477.170065875495, -477.1700685798897, -477.1700685837377], initial_molecule_=None, final_molecule_=Molecule(name='C9H7NO', formula='C9H7NO', hash='37837f0'), trajectory_ids_=None, trajectory_records_=None), (60,): OptimizationRecord(id=21371314, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-f41e24dd-5627-440e-975e-5288f9053606', created_on=datetime.datetime(2020, 7, 24, 5, 31, 39, 346041), modified_on=datetime.datetime(2020, 7, 26, 11, 49, 36, 555193), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 60, 'indices': [3, 5, 8, 9]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14868599, final_molecule_id=14902337, energies=[-477.17080640132764, -477.1712920086337, -477.1716561064238, -477.1722003847846, -477.17233222419003, -477.1723525024544, -477.17238697178857, -477.17241097457116, -477.1724490747468, -477.1724578873892, -477.17245850929214, -477.1724604743479, -477.1724606729627], initial_molecule_=None, final_molecule_=Molecule(name='C9H7NO', formula='C9H7NO', hash='b10ca70'), trajectory_ids_=None, trajectory_records_=None), (-120,): OptimizationRecord(id=21371313, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-f41e24dd-5627-440e-975e-5288f9053606', created_on=datetime.datetime(2020, 7, 24, 5, 31, 38, 357462), modified_on=datetime.datetime(2020, 7, 26, 11, 48, 35, 115894), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -120, 'indices': [3, 5, 8, 9]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14868581, final_molecule_id=14902328, energies=[-477.174198742105, -477.1734272951833, -477.1729541805991, -477.1722822575512, -477.1723718904046, -477.1723857120805, -477.1724091260794, -477.1724083519922, -477.1724118904267, -477.1724120918208], initial_molecule_=None, final_molecule_=Molecule(name='C9H7NO', formula='C9H7NO', hash='97d90bd'), trajectory_ids_=None, trajectory_records_=None), (75,): OptimizationRecord(id=21371222, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-9mvj8-f5d8fc73-79b0-4c8b-8928-11833f8eef19', created_on=datetime.datetime(2020, 7, 24, 5, 21, 44, 509983), modified_on=datetime.datetime(2020, 7, 24, 5, 30, 24, 366558), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 75, 'indices': [3, 5, 8, 9]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14868504, final_molecule_id=14868599, energies=[-477.17246005093864, -477.1716139304443, -477.171178244591, -477.1706795200652, -477.1707439714405, -477.1707917666356, -477.17077776692383, -477.17080560868214, -477.1708041442644, -477.17080640217733], initial_molecule_=None, final_molecule_=Molecule(name='C9H7NO', formula='C9H7NO', hash='392e302'), trajectory_ids_=None, trajectory_records_=None), (45,): OptimizationRecord(id=21370821, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-kjznm-bcb380d2-fc7a-44fd-a865-4cdcb582dab2', created_on=datetime.datetime(2020, 7, 24, 5, 3, 40, 708249), modified_on=datetime.datetime(2020, 7, 24, 5, 5, 46, 341370), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 45, 'indices': [3, 5, 8, 9]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14868096, final_molecule_id=14868185, energies=[-477.17538967240375, -477.1749272598884, -477.1746408591164, -477.1741551292449, -477.1741990813998, -477.1742060456121, -477.17421036060676, -477.17421109340023], initial_molecule_=None, final_molecule_=Molecule(name='C9H7NO', formula='C9H7NO', hash='6fe130e'), trajectory_ids_=None, trajectory_records_=None), (-75,): OptimizationRecord(id=21370819, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-6xwx4-c26dde9e-3b7c-4792-bc12-072868f65fea', created_on=datetime.datetime(2020, 7, 24, 5, 3, 38, 723056), modified_on=datetime.datetime(2020, 7, 24, 5, 10, 14, 880484), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -75, 'indices': [3, 5, 8, 9]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14868086, final_molecule_id=14868236, energies=[-477.1700685903623, -477.1700420837352, -477.17010794103106, -477.1703803654521, -477.1706402561241, -477.1706512871495, -477.1707794074918, -477.1707885806344, -477.1708029569145, -477.1708017262246, -477.17080624012874, -477.17080551215474], initial_molecule_=None, final_molecule_=Molecule(name='C9H7NO', formula='C9H7NO', hash='e173c32'), trajectory_ids_=None, trajectory_records_=None), (-105,): OptimizationRecord(id=21370818, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-6xwx4-c26dde9e-3b7c-4792-bc12-072868f65fea', created_on=datetime.datetime(2020, 7, 24, 5, 3, 37, 726741), modified_on=datetime.datetime(2020, 7, 24, 5, 7, 13, 63485), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -105, 'indices': [3, 5, 8, 9]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14868086, final_molecule_id=14868207, energies=[-477.1700685903617, -477.1700029566327, -477.17005261989806, -477.17028505066116, -477.17054112984624, -477.1705974279942, -477.1706978177965, -477.1707069399411, -477.1707274823559, -477.1707270659492, -477.17073279655455, -477.17073248533677], initial_molecule_=None, final_molecule_=Molecule(name='C9H7NO', formula='C9H7NO', hash='ead68d1'), trajectory_ids_=None, trajectory_records_=None), (30,): OptimizationRecord(id=21370443, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-mh6ml-9958d801-21bf-4189-bb7b-af015ea94556', created_on=datetime.datetime(2020, 7, 24, 4, 55, 40, 808415), modified_on=datetime.datetime(2020, 7, 24, 4, 59, 20, 762885), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 30, 'indices': [3, 5, 8, 9]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14867784, final_molecule_id=14868096, energies=[-477.17582965551526, -477.17564087455366, -477.17554079102416, -477.1753401595747, -477.1753772259099, -477.1753756135089, -477.17538860836635, -477.175386125695, -477.1753896619985, -477.1753896737368], initial_molecule_=None, final_molecule_=Molecule(name='C9H7NO', formula='C9H7NO', hash='d8e573b'), trajectory_ids_=None, trajectory_records_=None), (-60,): OptimizationRecord(id=21370441, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-l2z6n-e04dffc4-9f0d-47e0-8165-ae667c1cd4a3', created_on=datetime.datetime(2020, 7, 24, 4, 55, 38, 856788), modified_on=datetime.datetime(2020, 7, 24, 5, 2, 16, 38061), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -60, 'indices': [3, 5, 8, 9]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14828425, final_molecule_id=14868137, energies=[-477.1708054177285, -477.17128480012997, -477.1716500839052, -477.1723046239378, -477.17234503196016, -477.172422478607, -477.1724297253698, -477.17245769641306, -477.17246029100676, -477.1724603941446], initial_molecule_=None, final_molecule_=Molecule(name='C9H7NO', formula='C9H7NO', hash='49a4474'), trajectory_ids_=None, trajectory_records_=None), (-90,): OptimizationRecord(id=21370440, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-l2z6n-e04dffc4-9f0d-47e0-8165-ae667c1cd4a3', created_on=datetime.datetime(2020, 7, 24, 4, 55, 37, 878939), modified_on=datetime.datetime(2020, 7, 24, 4, 59, 12, 961972), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -90, 'indices': [3, 5, 8, 9]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14828425, final_molecule_id=14868086, energies=[-477.1708054177285, -477.1701931744076, -477.16992176458194, -477.1696503024947, -477.1698268093934, -477.1700409942367, -477.170040420347, -477.17006224580473, -477.17006152570724, -477.1700685437445, -477.17006859474895], initial_molecule_=None, final_molecule_=Molecule(name='C9H7NO', formula='C9H7NO', hash='b785606'), trajectory_ids_=None, trajectory_records_=None), (15,): OptimizationRecord(id=21324248, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='PacificResearchPlatform2-openff-qca2-6585bb9ff8-xr4c9-70cccc57-e7fb-4c35-af01-2ea93af6575d', created_on=datetime.datetime(2020, 7, 23, 16, 11, 51, 3927), modified_on=datetime.datetime(2020, 7, 24, 4, 54, 21, 720954), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 15, 'indices': [3, 5, 8, 9]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14824722, final_molecule_id=14867784, energies=[-477.17587665761374, -477.1757613552139, -477.1757294318599, -477.1757391513785, -477.1758187747705, -477.1758278166758, -477.17582468261793, -477.17582959221346, -477.17582965605135], initial_molecule_=None, final_molecule_=Molecule(name='C9H7NO', formula='C9H7NO', hash='75fa0e7'), trajectory_ids_=None, trajectory_records_=None), (-15,): OptimizationRecord(id=21324247, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 16, 11, 50, 28075), modified_on=datetime.datetime(2020, 7, 23, 17, 3, 15, 772833), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -15, 'indices': [3, 5, 8, 9]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14824722, final_molecule_id=14828391, energies=[-477.1758766577826, -477.17576181250377, -477.17572974493515, -477.1757315004869, -477.1758193805506, -477.17582773898255, -477.17582499430625, -477.17582956822446, -477.175829628884], initial_molecule_=None, final_molecule_=Molecule(name='C9H7NO', formula='C9H7NO', hash='64981c8'), trajectory_ids_=None, trajectory_records_=None), (-45,): OptimizationRecord(id=21324246, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 16, 11, 49, 40895), modified_on=datetime.datetime(2020, 7, 23, 17, 3, 15, 772833), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -45, 'indices': [3, 5, 8, 9]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14824670, final_molecule_id=14828383, energies=[-477.1724602383808, -477.17312039854073, -477.17354488978845, -477.17413642984855, -477.1742007258069, -477.17420722340825, -477.17420869219404, -477.1742126141281, -477.17421249998074], initial_molecule_=None, final_molecule_=Molecule(name='C9H7NO', formula='C9H7NO', hash='6a48e45'), trajectory_ids_=None, trajectory_records_=None), (0,): OptimizationRecord(id=21320415, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 15, 11, 49, 967857), modified_on=datetime.datetime(2020, 7, 23, 16, 11, 45, 425035), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': 0, 'indices': [3, 5, 8, 9]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14821168, final_molecule_id=14824722, energies=[-477.17582656681805, -477.1757590849733, -477.17574837346007, -477.1757875265179, -477.17585518008224, -477.17584942111705, -477.17587593819076, -477.1758766589476], initial_molecule_=None, final_molecule_=Molecule(name='C9H7NO', formula='C9H7NO', hash='e8434cc'), trajectory_ids_=None, trajectory_records_=None), (-30,): OptimizationRecord(id=21320413, record_type='optimization', is_service=False, properties={}, extras={}, status=, manager_name='OpenFF_Mobley_HPC3-login-i16-2a7ea4e6-b57f-45c9-b36f-e412da66b800', created_on=datetime.datetime(2020, 7, 23, 15, 11, 48, 21082), modified_on=datetime.datetime(2020, 7, 23, 16, 10, 42, 649053), owner_user=None, owner_group=None, compute_history_=None, task_=None, service_=None, comments_=None, native_files_=None, specification=OptimizationSpecification(program='geometric', qc_specification=QCSpecification(program='psi4', driver=, method='b3lyp-d3bj', basis='dzvp', keywords={'maxiter': 200, 'scf_properties': ['dipole', 'quadrupole', 'wiberg_lowdin_indices', 'mayer_indices']}, protocols=AtomicResultProtocols(wavefunction=, stdout=True, error_correction=ErrorCorrectionProtocol(default_policy=True, policies=None), native_files=)), keywords={'tmax': 0.3, 'check': 0, 'qccnv': True, 'reset': True, 'trust': 0.1, 'molcnv': False, 'enforce': 0.1, 'epsilon': 0, 'maxiter': 300, 'coordsys': 'tric', 'constraints': {'set': [{'type': 'dihedral', 'value': -30, 'indices': [3, 5, 8, 9]}]}, 'convergence_set': 'gau'}, protocols=OptimizationProtocols(trajectory=)), initial_molecule_id=14821168, final_molecule_id=14824677, energies=[-477.1758265668178, -477.17563520804197, -477.1755228058726, -477.1753186733906, -477.17537474117313, -477.1753685513786, -477.1753885633884, -477.1753893532848], initial_molecule_=None, final_molecule_=Molecule(name='C9H7NO', formula='C9H7NO', hash='2a48a1d'), trajectory_ids_=None, trajectory_records_=None)}),\n", + " Molecule with name '' with bad SMILES and Hill formula 'C9H7NO')]" + ] }, "execution_count": 8, "metadata": {}, @@ -369,16 +396,15 @@ "source": [ "torsion_drive_records = torsion_drive_result_collection.to_records()\n", "torsion_drive_records[:5]" - ], - "metadata": { - "collapsed": false, - "pycharm": { - "name": "#%%\n" - } - } + ] }, { "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, "source": [ "QCSubmit seamlessly takes care of pulling the data from the server in the most efficient way making sure to take\n", "advantage of the pagination that QCFractal provides. Further, it attempts to cache all calls to the server so that\n", @@ -389,69 +415,65 @@ "\n", "In the case of torsion drive records, we can easily iterate over the grid ID, the associated conformer, and the\n", "associated energy in one go:" - ], - "metadata": { - "collapsed": false, - "pycharm": { - "name": "#%% md\n" - } - } + ] }, { "cell_type": "code", "execution_count": 9, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ - "[-120] E=-495.4583 Ha\n", - "[60] E=-495.4589 Ha\n", - "[-135] E=-495.4603 Ha\n", - "[-105] E=-495.4563 Ha\n", - "[45] E=-495.4611 Ha\n", - "[75] E=-495.4566 Ha\n", - "[-150] E=-495.4614 Ha\n", - "[-90] E=-495.4555 Ha\n", - "[30] E=-495.4624 Ha\n", - "[90] E=-495.4555 Ha\n", - "[-165] E=-495.4613 Ha\n", - "[-75] E=-495.4566 Ha\n", - "[15] E=-495.4626 Ha\n", - "[105] E=-495.4563 Ha\n", - "[-60] E=-495.4589 Ha\n", - "[0] E=-495.4624 Ha\n", - "[120] E=-495.4583 Ha\n", - "[180] E=-495.4611 Ha\n", - "[-45] E=-495.4611 Ha\n", - "[-15] E=-495.4626 Ha\n", - "[135] E=-495.4603 Ha\n", - "[165] E=-495.4613 Ha\n", - "[-30] E=-495.4624 Ha\n", - "[150] E=-495.4614 Ha\n" + "(-165,) E=-457.3350 Ha\n", + "(-150,) E=-457.3353 Ha\n", + "(-135,) E=-457.3346 Ha\n", + "(-120,) E=-457.3333 Ha\n", + "(-105,) E=-457.3318 Ha\n", + "(-90,) E=-457.3312 Ha\n", + "(-75,) E=-457.3318 Ha\n", + "(-60,) E=-457.3332 Ha\n", + "(-45,) E=-457.3346 Ha\n", + "(-30,) E=-457.3353 Ha\n", + "(-15,) E=-457.3350 Ha\n", + "(0,) E=-457.3346 Ha\n", + "(15,) E=-457.3350 Ha\n", + "(30,) E=-457.3353 Ha\n", + "(45,) E=-457.3346 Ha\n", + "(60,) E=-457.3332 Ha\n", + "(75,) E=-457.3318 Ha\n", + "(90,) E=-457.3312 Ha\n", + "(105,) E=-457.3318 Ha\n", + "(120,) E=-457.3333 Ha\n", + "(135,) E=-457.3346 Ha\n", + "(150,) E=-457.3353 Ha\n", + "(165,) E=-457.3350 Ha\n", + "(180,) E=-457.3346 Ha\n" ] } ], "source": [ "torsion_drive_record, molecule = torsion_drive_records[0]\n", - "\n", "for grid_id, qc_conformer in zip(\n", " molecule.properties[\"grid_ids\"], molecule.conformers\n", "):\n", - "\n", - " qc_energy = torsion_drive_record.final_energy_dict[grid_id]\n", + " qc_energy = torsion_drive_record.final_energies[grid_id]\n", "\n", " print(f\"{grid_id} E={qc_energy:.4f} Ha\")" - ], - "metadata": { - "collapsed": false, - "pycharm": { - "name": "#%%\n" - } - } + ] }, { "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, "source": [ "We can also directly visualize the torsion drive using the built-in OpenFF Toolkit utilities using the\n", "`molecule.visualize(\"nglview\")` function.\n", @@ -461,21 +483,22 @@ "It is common for certain datasets within a QCFractal server to be created using the output of another dataset. This is especially the case for datasets of hessian records that are computed using the conformer produced by an optimization.\n", "\n", "The `OptimizationResultCollection` currently provides a `to_basic_result_collection` method to handle such cases. This can take some time to run:" - ], - "metadata": { - "collapsed": false, - "pycharm": { - "name": "#%% md\n" - } - } + ] }, { "cell_type": "code", "execution_count": 10, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, "outputs": [ { "data": { - "text/plain": "2301" + "text/plain": [ + "2378" + ] }, "execution_count": 10, "metadata": {}, @@ -487,16 +510,15 @@ " driver=\"hessian\"\n", ")\n", "derived_hessian_collection.n_results" - ], - "metadata": { - "collapsed": false, - "pycharm": { - "name": "#%%\n" - } - } + ] }, { "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, "source": [ "This is a particularly useful way to access hessian data contained within older datasets. Older datasets do not usually\n", "store SMILES information for their result records, and hence it can be difficult to know exactly which molecule the\n", @@ -505,37 +527,35 @@ "\n", "In addition to retrieving already computed datasets, the optimization result collection provides a utility for\n", "generating a new QC dataset based on the optimized conformers:" - ], - "metadata": { - "collapsed": false, - "pycharm": { - "name": "#%% md\n" - } - } + ] }, { "cell_type": "code", - "execution_count": 11, + "execution_count": 12, + "metadata": { + "pycharm": { + "name": "#%%\n" + } + }, "outputs": [], "source": [ - "from qcportal.models.common_models import DriverEnum\n", + "from qcportal.singlepoint import SinglepointDriver\n", "\n", "hessian_dataset = optimization_result_collection.create_basic_dataset(\n", " dataset_name=\"My Dataset\",\n", " description=\"A dataset created from an optimization result collection.\",\n", " tagline=\"Contains hessian data.\",\n", - " driver=DriverEnum.hessian,\n", + " driver=SinglepointDriver.hessian,\n", ")" - ], - "metadata": { - "collapsed": false, - "pycharm": { - "name": "#%%\n" - } - } + ] }, { "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, "source": [ "The resulting dataset can then be submitted to a running QCFractal server.\n", "\n", @@ -546,32 +566,24 @@ "connectivity of the molecule changed during the optimization, or much more!\n", "\n", "The built-in filters are stored in the `openff.qcsubmit.results.filters` module:" - ], - "metadata": { - "collapsed": false, - "pycharm": { - "name": "#%% md\n" - } - } + ] }, { "cell_type": "code", - "execution_count": 12, - "outputs": [], - "source": [ - "from openff.qcsubmit.results import filters" - ], + "execution_count": 13, "metadata": { - "collapsed": false, "pycharm": { "name": "#%%\n" } - } + }, + "outputs": [], + "source": [ + "from openff.qcsubmit.results import filters" + ] }, { "cell_type": "markdown", "metadata": { - "collapsed": false, "pycharm": { "name": "#%% md\n" } @@ -582,23 +594,15 @@ }, { "cell_type": "code", - "execution_count": 13, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "===========\n", - "N RECORDS INITIAL: 2398\n", - "N RECORDS FINAL: 1587\n", - "N MOLECULES INITIAL: 419\n", - "N MOLECULES FINAL: 419\n", - "===========\n" - ] + "execution_count": null, + "metadata": { + "pycharm": { + "name": "#%%\n" } - ], + }, + "outputs": [], "source": [ - "from qcportal.models.records import RecordStatusEnum\n", + "from qcportal.record_models import RecordStatusEnum\n", "\n", "filtered_collection = optimization_result_collection.filter(\n", " filters.RecordStatusFilter(status=RecordStatusEnum.complete),\n", @@ -617,16 +621,15 @@ "print(f\"N MOLECULES INITIAL: {optimization_result_collection.n_molecules}\")\n", "print(f\"N MOLECULES FINAL: {filtered_collection.n_molecules}\")\n", "print(\"===========\")" - ], - "metadata": { - "collapsed": false, - "pycharm": { - "name": "#%%\n" - } - } + ] }, { "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, "source": [ "Here we have removed:\n", "\n", @@ -646,39 +649,28 @@ "unique molecule in the collection.\n", "\n", "The filtered result collection will record provenance information about which filters were applied:" - ], - "metadata": { - "collapsed": false, - "pycharm": { - "name": "#%% md\n" - } - } + ] }, { "cell_type": "code", - "execution_count": 14, - "outputs": [ - { - "data": { - "text/plain": "{'applied-filters': {'RecordStatusFilter-0': {'status': },\n 'ConnectivityFilter-1': {'tolerance': 1.2},\n 'ElementFilter-2': {'allowed_elements': ['H',\n 'C',\n 'N',\n 'O',\n 'S',\n 'P',\n 'F',\n 'Cl',\n 'Br',\n 'I']},\n 'ConformerRMSDFilter-3': {'max_conformers': 10,\n 'rmsd_tolerance': 0.5,\n 'heavy_atoms_only': True,\n 'check_automorphs': True}}}" - }, - "execution_count": 14, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "filtered_collection.provenance" - ], + "execution_count": null, "metadata": { - "collapsed": false, "pycharm": { "name": "#%%\n" } - } + }, + "outputs": [], + "source": [ + "filtered_collection.provenance" + ] }, { "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, "source": [ "## Additional utilities\n", "\n", @@ -686,32 +678,30 @@ "a number of quality of life utilities for visualizing and analysing the stored results.\n", "\n", "A pdf showing the molecules within a result collection can be easily generated:" - ], - "metadata": { - "collapsed": false, - "pycharm": { - "name": "#%% md\n" - } - } + ] }, { "cell_type": "code", - "execution_count": 15, - "outputs": [], - "source": [ - "energy_result_collection.visualize(\"energy-result-collection.pdf\", columns=8)" - ], + "execution_count": null, "metadata": { - "collapsed": false, "pycharm": { "name": "#%%\n" } - } + }, + "outputs": [], + "source": [ + "energy_result_collection.visualize(\"energy-result-collection.pdf\", columns=8)" + ] }, { "cell_type": "markdown", + "metadata": { + "pycharm": { + "name": "#%% md\n" + } + }, "source": [ - "## (Optional) Cached queries\n", + "## (Currently inoperable, as caching was removed in the 0.50 release) Cached queries\n", "\n", "While results should mostly be retrieved using the result collections, there are times when it is useful to directly\n", "query a QCFractal server for specific records and QC molecules.\n", @@ -719,103 +709,72 @@ "To this end the OpenFF QCSubmit framework offers *cached* versions of the `FractalClient.query_procedures` and\n", "`FractalClient.query_molecules` functions. These and others are provided in the `openff.qcsubmit.results.caching`\n", "module:" - ], - "metadata": { - "collapsed": false, - "pycharm": { - "name": "#%% md\n" - } - } + ] }, { "cell_type": "code", - "execution_count": 16, - "outputs": [], - "source": [ - "from openff.qcsubmit.results import caching" - ], + "execution_count": null, "metadata": { - "collapsed": false, "pycharm": { "name": "#%%\n" } - } + }, + "outputs": [], + "source": [ + "from openff.qcsubmit.results import caching" + ] }, { "cell_type": "markdown", + "metadata": {}, "source": [ "Currently, the most useful cached methods are the `cached_query_procedures` function:" - ], - "metadata": { - "collapsed": false - } + ] }, { "cell_type": "code", - "execution_count": 17, - "outputs": [ - { - "data": { - "text/plain": "[TorsionDriveRecord(id='21272353', status='COMPLETE'),\n TorsionDriveRecord(id='21272354', status='COMPLETE')]" - }, - "execution_count": 17, - "metadata": {}, - "output_type": "execute_result" + "execution_count": null, + "metadata": { + "pycharm": { + "name": "#%%\n" } - ], + }, + "outputs": [], "source": [ "caching.cached_query_procedures(\n", " qc_client.address, record_ids=[\"21272353\", \"21272354\"]\n", ")" - ], - "metadata": { - "collapsed": false, - "pycharm": { - "name": "#%%\n" - } - } + ] }, { "cell_type": "markdown", - "source": [ - "and the `cached_query_molecules` function:" - ], "metadata": { - "collapsed": false, "pycharm": { "name": "#%% md\n" } - } + }, + "source": [ + "and the `cached_query_molecules` function:" + ] }, { "cell_type": "code", - "execution_count": 18, - "outputs": [ - { - "data": { - "text/plain": "[Molecule(name='C6H8', formula='C6H8', hash='3821db0')]" - }, - "execution_count": 18, - "metadata": {}, - "output_type": "execute_result" + "execution_count": null, + "metadata": { + "pycharm": { + "name": "#%%\n" } - ], + }, + "outputs": [], "source": [ "caching.cached_query_molecules(\n", " qc_client.address, molecule_ids=[\"21272\"]\n", ")" - ], - "metadata": { - "collapsed": false, - "pycharm": { - "name": "#%%\n" - } - } + ] }, { "cell_type": "markdown", "metadata": { - "collapsed": false, "pycharm": { "name": "#%% md\n" } @@ -826,22 +785,21 @@ }, { "cell_type": "code", - "execution_count": 19, - "outputs": [], - "source": [ - "caching.clear_results_caches()" - ], + "execution_count": null, "metadata": { - "collapsed": false, "pycharm": { "name": "#%%\n" } - } + }, + "outputs": [], + "source": [ + "caching.clear_results_caches()" + ] } ], "metadata": { "kernelspec": { - "display_name": "Python 3", + "display_name": "Python 3 (ipykernel)", "language": "python", "name": "python3" }, @@ -855,9 +813,9 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.7.8" + "version": "3.10.11" } }, "nbformat": 4, "nbformat_minor": 1 -} \ No newline at end of file +} diff --git a/openff/qcsubmit/common_structures.py b/openff/qcsubmit/common_structures.py index 248922fc..620ea276 100644 --- a/openff/qcsubmit/common_structures.py +++ b/openff/qcsubmit/common_structures.py @@ -21,7 +21,6 @@ ) import numpy as np -import qcportal as ptl from openff.toolkit.topology import Molecule from pydantic import ( BaseModel, @@ -38,7 +37,7 @@ from qcelemental import constants from qcelemental.models.common_models import Model from qcelemental.models.results import WavefunctionProtocolEnum -from qcportal.models.common_models import DriverEnum +from qcportal.singlepoint import SinglepointDriver from openff.qcsubmit.exceptions import ( DatasetInputError, @@ -430,12 +429,11 @@ class QCSpec(ResultsConfig): ], description="The SCF properties which should be extracted after every single point calculation.", ) - keywords: Optional[ - Dict[ - str, Union[StrictStr, StrictInt, StrictFloat, StrictBool, List[StrictFloat]] - ] + keywords: Dict[ + str, Union[StrictStr, StrictInt, StrictFloat, StrictBool, List[StrictFloat]] ] = Field( - None, + {}, + # None, description="An optional set of program specific computational keywords that " "should be passed to the program. These may include, for example, DFT grid " "settings.", @@ -533,6 +531,9 @@ def __init__( raise QCSpecificationError( f"The method {method} is not supported for the program {program} with basis {basis}, please chose from {allowed_methods}" ) + + if keywords is None: + keywords = {} super().__init__( method=method, basis=basis, @@ -733,38 +734,6 @@ def _clean_index(index: str) -> Tuple[str, int]: return core, tag -class ClientHandler: - """ - This mixin class offers the ability to handle activating qcportal Fractal client instances. - """ - - @staticmethod - def _activate_client(client) -> ptl.FractalClient: - """ - Make the fractal client and connect to the requested instance. - - Parameters: - client: The name of the file containing the client information or the client instance. - - Returns: - A qcportal.FractalClient instance. - """ - - try: - from qcfractal.interface import FractalClient as QCFractalClient - except ModuleNotFoundError: - QCFractalClient = None - - if isinstance(client, ptl.FractalClient): - return client - elif QCFractalClient is not None and isinstance(client, QCFractalClient): - return client - elif client == "public": - return ptl.FractalClient() - else: - return ptl.FractalClient.from_file(client) - - class Metadata(DatasetConfig): """ A general metadata class which is required to be filled in before submitting a dataset to the qcarchive. @@ -936,13 +905,13 @@ def to_openff_molecule(self) -> Molecule: ) -class CommonBase(DatasetConfig, IndexCleaner, ClientHandler, QCSpecificationHandler): +class CommonBase(DatasetConfig, IndexCleaner, QCSpecificationHandler): """ A common base structure which the dataset and factory classes derive from. """ - driver: DriverEnum = Field( - DriverEnum.energy, + driver: SinglepointDriver = Field( + SinglepointDriver.energy, description="The type of single point calculations which will be computed. Note some services require certain calculations for example optimizations require graident calculations.", ) priority: str = Field( diff --git a/openff/qcsubmit/datasets/__init__.py b/openff/qcsubmit/datasets/__init__.py index e33ca0e7..592a9a6e 100644 --- a/openff/qcsubmit/datasets/__init__.py +++ b/openff/qcsubmit/datasets/__init__.py @@ -1,4 +1,5 @@ from openff.qcsubmit.datasets.dataset_utils import ( + legacy_qcsubmit_ds_type_to_next_qcf_ds_type, list_datasets, load_dataset, register_dataset, @@ -19,6 +20,7 @@ load_dataset, register_dataset, update_specification_and_metadata, + legacy_qcsubmit_ds_type_to_next_qcf_ds_type, BasicDataset, DatasetEntry, FilterEntry, diff --git a/openff/qcsubmit/datasets/dataset_utils.py b/openff/qcsubmit/datasets/dataset_utils.py index 75b9f2df..416ab4dd 100644 --- a/openff/qcsubmit/datasets/dataset_utils.py +++ b/openff/qcsubmit/datasets/dataset_utils.py @@ -13,6 +13,17 @@ registered_datasets: Dict[str, Any] = {} +# The QCS Dataset.type field was originally a mapping from QCS datasets to QCF collection type. +# As of the QCF "next" (0.50) release, QCF has its own dataset classes. However, +# for reverse-compatibility (being able to load serialized files from old versions of QCS), the QCS +# dataset classes will continue using the original types internally, and will just convert to the +# new QCF types using the following dict when needed. +legacy_qcsubmit_ds_type_to_next_qcf_ds_type = { + "DataSet": "singlepoint", + "OptimizationDataset": "optimization", + "TorsionDriveDataset": "torsiondrive", +} + def load_dataset(data: Union[str, Dict]) -> "BasicDataset": """ @@ -93,58 +104,91 @@ def update_specification_and_metadata( """ import re + from openff.qcsubmit.datasets import legacy_qcsubmit_ds_type_to_next_qcf_ds_type + # make sure all specs are gone dataset.clear_qcspecs() - ds = client.get_collection(dataset.type, dataset.dataset_name) - metadata = ds.data.metadata + qcf_ds_type = legacy_qcsubmit_ds_type_to_next_qcf_ds_type[dataset.type] + ds = client.get_dataset(qcf_ds_type, dataset.dataset_name) + metadata = ds.metadata if "elements" in metadata: dataset.metadata = metadata - if dataset.type == "DataSet": + if qcf_ds_type == "singlepoint": if not dataset.metadata.elements: # now grab the elements elements = set() - molecules = ds.get_molecules() - for index in molecules.index: - mol = molecules.loc[index].molecule + # molecules = ds.get_molecules() + # for index in molecules.index: + # TODO: Does iterate_entries guarantee an output order? + for index, entry in enumerate(ds.iterate_entries()): + mol = entry.molecule + # mol = molecules.loc[index].molecule elements.update(mol.symbols) dataset.metadata.elements = elements # now we need to add each ran spec - for history in ds.data.history: - _, program, method, basis, spec = history + # for history in ds.data.history: + for spec_name, specification in ds.specifications.items(): + program = specification.specification.program + method = specification.specification.method + basis = specification.specification.basis + spec_name = specification.name if program.lower() != "dftd3": # the composition planner breaks the validation dataset.add_qc_spec( method=method, basis=basis, program=program, - spec_name=spec, + spec_name=spec_name, spec_description="basic dataset spec", overwrite=True, ) - else: + elif qcf_ds_type == "optimization": # we have the opt or torsiondrive if not dataset.metadata.elements: elements = set() - for record in ds.data.records.values(): - formula = record.attributes["molecular_formula"] + for entry in ds.iterate_entries(): + formula = entry.attributes["molecular_formula"] # use regex to parse the formula - match = re.findall("[A-Z][a-z]?|\d+|.", formula) + match = re.findall("[A-Z][a-z]?|\d+|.", formula) # noqa for element in match: if not element.isnumeric(): elements.add(element) dataset.metadata.elements = elements # now add the specs - for spec in ds.data.specs.values(): + for spec_name, spec in ds.specifications.items(): dataset.add_qc_spec( - method=spec.qc_spec.method, - basis=spec.qc_spec.basis, - program=spec.qc_spec.program, - spec_name=spec.name, + method=spec.specification.qc_specification.method, + basis=spec.specification.qc_specification.basis, + program=spec.specification.qc_specification.program, + spec_name=spec_name, spec_description=spec.description, - store_wavefunction=spec.qc_spec.protocols.wavefunction.value, + store_wavefunction=spec.specification.qc_specification.protocols.wavefunction.value, ) - + elif qcf_ds_type == "torsiondrive": + # we have the opt or torsiondrive + if not dataset.metadata.elements: + elements = set() + for entry in ds.iterate_entries(): + formula = entry.attributes["molecular_formula"] + # use regex to parse the formula + match = re.findall("[A-Z][a-z]?|\d+|.", formula) # noqa + for element in match: + if not element.isnumeric(): + elements.add(element) + dataset.metadata.elements = elements + # now add the specs + for spec_name, spec in ds.specifications.items(): + dataset.add_qc_spec( + method=spec.specification.optimization_specification.qc_specification.method, + basis=spec.specification.optimization_specification.qc_specification.basis, + program=spec.specification.optimization_specification.qc_specification.program, + spec_name=spec_name, + spec_description=spec.description, + store_wavefunction=spec.specification.optimization_specification.qc_specification.protocols.wavefunction.value, + ) + else: + assert 0 return dataset diff --git a/openff/qcsubmit/datasets/datasets.py b/openff/qcsubmit/datasets/datasets.py index 1044f269..92dfadcd 100644 --- a/openff/qcsubmit/datasets/datasets.py +++ b/openff/qcsubmit/datasets/datasets.py @@ -17,20 +17,21 @@ import qcelemental as qcel import qcportal as ptl -import tqdm from openff.toolkit import topology as off from pydantic import Field, constr, validator from qcelemental.models import AtomicInput, OptimizationInput from qcelemental.models.procedures import QCInputSpecification -from qcportal.models.common_models import DriverEnum, QCSpecification +from qcportal import PortalClient, PortalRequestError +from qcportal.optimization import OptimizationDatasetNewEntry, OptimizationSpecification +from qcportal.singlepoint import ( + QCSpecification, + SinglepointDatasetNewEntry, + SinglepointDriver, +) +from qcportal.torsiondrive import TorsiondriveDatasetNewEntry, TorsiondriveSpecification from typing_extensions import Literal -from openff.qcsubmit.common_structures import ( - CommonBase, - Metadata, - MoleculeAttributes, - QCSpec, -) +from openff.qcsubmit.common_structures import CommonBase, Metadata, MoleculeAttributes from openff.qcsubmit.constraints import Constraints from openff.qcsubmit.datasets.entries import ( DatasetEntry, @@ -41,20 +42,16 @@ from openff.qcsubmit.exceptions import ( DatasetCombinationError, MissingBasisCoverageError, - QCSpecificationError, UnsupportedFiletypeError, ) from openff.qcsubmit.procedures import GeometricProcedure from openff.qcsubmit.serializers import deserialize, serialize -from openff.qcsubmit.utils import chunk_generator from openff.qcsubmit.utils.smirnoff import smirnoff_coverage from openff.qcsubmit.utils.visualize import molecules_to_pdf if TYPE_CHECKING: from openff.toolkit.typing.engines.smirnoff import ForceField - from qcportal import FractalClient from qcportal.collections.collection import Collection - from qcportal.models.common_models import OptimizationSpecification C = TypeVar("C", bound="Collection") E = TypeVar("E", bound=DatasetEntry) @@ -71,7 +68,7 @@ class _BaseDataset(abc.ABC, CommonBase): ) dataset_tagline: constr(min_length=8, regex="[a-zA-Z]") = Field( # noqa ..., - description="The tagline should be a short description of the dataset which will be displayed by the QCArchive client when the collections are listed.", + description="The tagline should be a short description of the dataset which will be displayed by the QCArchive client when the datasets are listed.", ) type: Literal["_BaseDataset"] = Field( "_BaseDataset", @@ -120,7 +117,7 @@ def _entry_class(cls) -> Type[E]: raise NotImplementedError() @abc.abstractmethod - def _generate_collection(self, client: "FractalClient") -> C: + def _generate_collection(self, client: "PortalClient") -> C: """Generate the corresponding QCFractal Collection for this Dataset. Each QCSubmit Dataset class corresponds to and wraps @@ -139,7 +136,7 @@ def _generate_collection(self, client: "FractalClient") -> C: raise NotImplementedError() @abc.abstractmethod - def _get_procedure_spec(self) -> "OptimizationSpecification": + def _get_specifications(self) -> "OptimizationSpecification": """Get the procedure spec, if applicable, for this Dataset. If the dataset has no concept of procedure specs, this method @@ -152,52 +149,7 @@ def _get_procedure_spec(self) -> "OptimizationSpecification": raise NotImplementedError() @abc.abstractmethod - def _get_indices(self, dataset: C) -> List[str]: - """Shim method to get indices from different Collection types. - - The mechanism for getting indices from different QCFractal Collections - is inconsistent. This method wraps the required calls to the given - Collection to yield these indices. - - Parameters - ---------- - collection : Collection - Collection instance corresponding to this Dataset. - - Returns - ------- - indices : List[str] - Indices from the entries in the Collection. - - """ - pass - - @abc.abstractmethod - def _compute_kwargs(self, spec: QCSpec, indices: List[str]) -> Dict[str, Any]: - """Returns a dict giving the full arguments to the Collection's - `compute` method. - - This requires the compute spec defining the compute operations, - as well as the set of indices to operate on. - - Parameters - ---------- - spec : QCSpec - The method, basis, program, and other parameters for compute execution. - indices : List[str] - List of entry indices to apply the compute spec to. - - Returns - ------- - spec_kwargs : Dict[str, Any] - A dict giving the full arguments to the compute method of this - Dataset's corresponding Collection. - - """ - pass - - @abc.abstractmethod - def _add_entries(self, dataset: C) -> Tuple[List[str], int]: + def _get_entries(self) -> List[Any]: """Add entries to the Dataset's corresponding Collection. This method allows for handling of e.g. generating the index/name for @@ -205,65 +157,10 @@ def _add_entries(self, dataset: C) -> Tuple[List[str], int]: each item may feature more than one conformer, appropriate handling differs between e.g. `OptimizationDataset` and `TorsiondriveDataset` - Parameters - ---------- - collection : Collection - Collection instance corresponding to this Dataset. - - Returns - ------- - indices : List[str] - A list of the entry indices added. - new_entries : int - The number of new entries added. - - """ - pass - - @abc.abstractmethod - def _add_entry( - self, molecule: qcel.models.Molecule, dataset: C, name: str, data: E - ) -> bool: - """ - Attempt to add a molecule from the local dataset to the QCArchive instance. - """ - raise NotImplementedError() - - @abc.abstractmethod - def _add_dataset_specification( - self, - spec: QCSpec, - dataset: C, - procedure_spec: Optional["OptimizationSpecification"] = None, - ) -> bool: - """Add the given compute spec to this Datasets's corresponding Collection. - - This will check if a spec under this name has already been added and if it should be overwritten. - - If a specification is already stored under this name in the collection we have options: - - If a spec with the same name but different details has been added and used we must raise an error to change the name of the new spec - - If the spec has been added and has not been used then overwrite it. - - Parameters - ---------- - spec : QCSpec - The QCSpec we are trying to add to the Collection. - procedure_spec : OptimizationSpecification - The procedure spec to add, in this case an `OptimizationSpecification`. - dataset : Collection - The Collection to add this compute spec to. - - Returns ------- - bool - `True` if the specification is present in the collection - and is exactly the same as what we are trying to add. - - Raises - ------ - QCSpecificationError - If a specification with the same name is already added to the collection but has different settings. + : + List of new entries to add to the dataset on the server """ pass @@ -275,27 +172,17 @@ def to_tasks(self) -> Dict[str, List[Union[AtomicInput, OptimizationInput]]]: raise NotImplementedError() def submit( - self, - client: Union[str, "FractalClient"], - processes: Optional[int] = 1, - ignore_errors: bool = False, - verbose: bool = False, - chunk_size: Optional[int] = None, + self, client: "PortalClient", ignore_errors: bool = False, verbose: bool = False ) -> Dict: """ Submit the dataset to a QCFractal server. Args: client: - The name of the file containing the client information or an actual client instance. - processes: - Number of processes to use for submission; if ``None``, all available processes will be used. + Instance of a portal client ignore_errors: If the user wants to submit the compute regardless of errors set this to ``True``. Mainly to override basis coverage. - chunk_size: - Max number of entries+specs to include in individual `client.compute` calls. - If ``None``, will use ``query_limit`` from ``client``. verbose: If progress bars and submission statistics should be printed ``True`` or not ``False``. @@ -307,8 +194,7 @@ def submit( If the chosen basis set does not cover some of the elements in the dataset. """ - if chunk_size is None: - chunk_size = client.query_limit + from openff.qcsubmit.datasets import legacy_qcsubmit_ds_type_to_next_qcf_ds_type # pre submission checks # make sure we have some QCSpec to submit @@ -316,101 +202,43 @@ def submit( # basis set coverage check self._get_missing_basis_coverage(raise_errors=(not ignore_errors)) - # get client instance - target_client = self._activate_client(client) - # see if collection already exists # if so, we'll extend it # if not, we'll create a new one + try: - collection = target_client.get_collection(self.type, self.dataset_name) - except KeyError: + qcf_ds_type = legacy_qcsubmit_ds_type_to_next_qcf_ds_type[self.type] + collection = client.get_dataset(qcf_ds_type, self.dataset_name) + except PortalRequestError: self.metadata.validate_metadata(raise_errors=not ignore_errors) - collection = self._generate_collection(client=target_client) + collection = self._generate_collection(client=client) # create specifications - procedure_spec = self._get_procedure_spec() - for spec in self.qc_specifications.values(): - self._add_dataset_specification( - spec=spec, dataset=collection, procedure_spec=procedure_spec + # TODO - check if specifications already exist + specs = self._get_specifications() + for spec_name, spec in specs.items(): + # Send the new specifications to the server + collection.add_specification( + name=spec_name, + specification=spec, + description=self.qc_specifications[spec_name].spec_description, ) - # add the molecules to the database - indices, new_entries = self._add_entries(collection) - if verbose: - print(f"Number of new entries: {new_entries}/{self.n_records}") - - # if we have no indices, such as with a pure compute submission, - # then get all of the existing ones and use these - if not indices: - indices = self._get_indices(collection) - - responses = {} - # set up process pool for compute submission - # if processes == 1, perform in-process, no pool - if processes is None or processes > 1: - from multiprocessing.pool import Pool - - with Pool(processes=processes) as pool: - # add compute specs to the collection - for spec_name, spec in self.qc_specifications.items(): - spec_tasks = 0 - work_list = [] - for mol_chunk in chunk_generator(indices, chunk_size=chunk_size): - spec_kwargs = self._compute_kwargs(spec, mol_chunk) - work_list.append( - pool.apply_async(collection.compute, **spec_kwargs) - ) - - for work in tqdm.tqdm( - work_list, - total=len(work_list), - ncols=80, - desc=f"Creating tasks for: {spec_name}", - disable=not verbose, - ): - result = work.get() - try: - spec_tasks += result - except TypeError: - spec_tasks += len(result.ids) - - responses[spec_name] = spec_tasks - - else: - for spec_name, spec in self.qc_specifications.items(): - spec_tasks = 0 - for i, mol_chunk in enumerate( - tqdm.tqdm( - chunk_generator(indices, chunk_size=chunk_size), - total=len(indices) / chunk_size, - ncols=80, - desc=f"Creating tasks for: {spec_name}", - disable=not verbose, - ) - ): - spec_kwargs = self._compute_kwargs(spec, mol_chunk) - - # PERFORMANCE HACK: only call save on the first compute call to add spec, - # but not on subsequent calls for basic Datasets - if collection.__class__.__name__ == "Dataset": - if i == 0: - spec_kwargs["save"] = True - else: - spec_kwargs["save"] = False - - result = collection.compute(**spec_kwargs) - # datasets give a compute response, but opt and torsiondrives give ints - try: - spec_tasks += result - except TypeError: - spec_tasks += len(result.ids) + # add the molecules/entries to the database + entries = self._get_entries() - # one last call to `save` to push collection object to server - collection.save() - responses[spec_name] = spec_tasks + # TODO - check if entries already exist + insert_metadata = collection.add_entries(entries) + if verbose: + print( + f"Number of new entries: {len(insert_metadata.inserted_idx)}/{self.n_records}" + ) - return responses + return collection.submit( + tag=self.compute_tag, + priority=self.priority, + # find_existing=find_existing + ) @abc.abstractmethod def __add__(self, other: "_BaseDataset") -> "_BaseDataset": @@ -696,7 +524,7 @@ def _get_missing_basis_coverage( basis = psi4_converter.get(spec.basis.lower(), spec.basis.lower()) # here we need to apply conversions for special characters to match bse # replace the * - basis = re.sub("\*", "_st_", basis) + basis = re.sub("\*", "_st_", basis) # noqa # replace any / basis = re.sub("/", "_sl_", basis) # check for heavy tags @@ -759,12 +587,6 @@ def _get_missing_basis_coverage( if not raise_errors: return basis_report - def _get_spec_keywords(self, spec: QCSpec) -> ptl.models.KeywordSet: - """ - Build a keyword set which is specific to this QC specification and accounts for implicit solvent when requested. - """ - return ptl.models.KeywordSet(values=spec.qc_keywords) - def export_dataset(self, file_name: str, compression: Optional[str] = None) -> None: """ Export the dataset to file so that it can be used to make another dataset quickly. @@ -924,6 +746,7 @@ def _molecules_to_inchikey(self) -> List[str]: return inchikey +# TODO: SinglepointDataset class BasicDataset(_BaseDataset): """ The general QCFractal dataset class which contains all of the molecules and information about them prior to @@ -983,123 +806,63 @@ def __add__(self, other: "BasicDataset") -> "BasicDataset": return new_dataset - def _generate_collection(self, client: "FractalClient") -> ptl.collections.Dataset: - collection = ptl.collections.Dataset( + def _generate_collection( + self, client: "PortalClient" + ) -> ptl.singlepoint.SinglepointDataset: + return client.add_dataset( + dataset_type="singlepoint", name=self.dataset_name, - client=client, - default_driver=self.driver, - default_program="psi4", tagline=self.dataset_tagline, tags=self.dataset_tags, description=self.description, provenance=self.provenance, + default_tag=self.compute_tag, + default_priority=self.priority, metadata=self.metadata.dict(), ) - return collection - def _get_procedure_spec(self): + def _get_specifications(self) -> Dict[str, QCSpecification]: """Needed for `submit` usage.""" - return None - def _get_indices(self, collection: ptl.collections.Dataset): - return [e.molecule_id for e in collection.data.records] + ret = {} + for spec_name, spec in self.qc_specifications.items(): + ret[spec_name] = QCSpecification( + driver=self.driver, + method=spec.method, + basis=spec.basis, + keywords=spec.qc_keywords, + program=spec.program, + protocols={"wavefunction": spec.store_wavefunction}, + ) - def _add_dataset_specification( - self, - spec: QCSpec, - dataset: ptl.collections.Dataset, - procedure_spec: Optional["OptimizationSpecification"] = None, - ) -> bool: - """Add the given compute spec to this Datasets's corresponding Collection. + return ret - Args: - spec: - The QCSpec we are trying to add to the dataset in the QCArchive instance. - dataset: - The dataset to add this compute spec to. - procedure_spec: - The procedure spec to add; ignored for ``BasicDataset``. + def _get_entries(self) -> List[SinglepointDatasetNewEntry]: + entries: List[SinglepointDatasetNewEntry] = [] - Returns: - ``True`` if the specification successfully added, ``False`` otherwise. - """ - # generate the keyword set - kw = self._get_spec_keywords(spec=spec) - try: - # try and add the keywords; if present then continue - dataset.add_keywords( - alias=spec.spec_name, - program=spec.program, - keyword=kw, - default=False, - ) - dataset.save() - return True - except (KeyError, AttributeError): - return False - - def _compute_kwargs(self, spec, indices): - spec_kwargs = dict(tag=self.compute_tag, priority=self.priority) - spec_kwargs.update(spec.dict(include={"method", "basis", "program"})) - spec_kwargs["keywords"] = spec.spec_name - spec_kwargs["protocols"] = {"wavefunction": spec.store_wavefunction.value} - spec_kwargs["subset"] = indices - return spec_kwargs - - def _add_entries(self, dataset: ptl.collections.Dataset) -> Tuple[List[str], int]: - new_entries = 0 - indices = [] - - for i, (index, data) in enumerate(self.dataset.items()): - if len(data.initial_molecules) > 1: + for entry_name, entry in self.dataset.items(): + if len(entry.initial_molecules) > 1: # check if the index has a number tag # if so, start from this tag - index, tag = self._clean_index(index=index) + index, tag = self._clean_index(index=entry_name) - for j, molecule in enumerate(data.initial_molecules): + for j, molecule in enumerate(entry.initial_molecules): name = index + f"-{tag + j}" - new_entries += int( - self._add_entry( - molecule=molecule, dataset=dataset, name=name, data=data + entries.append( + SinglepointDatasetNewEntry( + name=name, molecule=molecule, attributes=entry.attributes ) ) - indices.append(name) else: - new_entries += int( - self._add_entry( - molecule=data.initial_molecules[0], - dataset=dataset, - name=index, - data=data, + entries.append( + SinglepointDatasetNewEntry( + name=entry_name, + molecule=entry.initial_molecules[0], + attributes=entry.attributes, ) ) - indices.append(index) - - # upload collection object to server - dataset.save() - # we have to convert the indices to the object ids - object_ids = [ - entry.molecule_id for entry in dataset.data.records if entry.name in indices - ] - return object_ids, new_entries - - def _add_entry( - self, - molecule: qcel.models.Molecule, - dataset: ptl.collections.Dataset, - name: str, - data: DatasetEntry, - ) -> bool: - """ - Attempt to add molecule the dataset. - Return `True` if successful, `False` otherwise. - """ - try: - dataset.add_entry(name=name, molecule=molecule) - return True - except KeyError: - return False + return entries def to_tasks(self) -> Dict[str, List[AtomicInput]]: """ @@ -1135,11 +898,11 @@ def to_tasks(self) -> Dict[str, List[AtomicInput]]: class OptimizationDataset(BasicDataset): """ An optimisation dataset class which handles submission of settings differently from the basic dataset, and creates - optimization datasets in the public or local qcarcive instance. + optimization datasets in the public or local qcarchive instance. """ type: Literal["OptimizationDataset"] = "OptimizationDataset" - driver: DriverEnum = DriverEnum.gradient + driver: SinglepointDriver = SinglepointDriver.deferred optimization_procedure: GeometricProcedure = Field( GeometricProcedure(), description="The optimization program and settings that should be used.", @@ -1152,10 +915,8 @@ def _entry_class(cls) -> Type[OptimizationEntry]: @validator("driver") def _check_driver(cls, driver): - """Make sure that the driver is set to gradient only and not changed.""" - if driver.value != "gradient": - driver = DriverEnum.gradient - return driver + """Make sure that the driver is set to deferred only and not changed.""" + return SinglepointDriver.deferred def __add__(self, other: "OptimizationDataset") -> "OptimizationDataset": """ @@ -1236,179 +997,77 @@ def __add__(self, other: "OptimizationDataset") -> "OptimizationDataset": return new_dataset - def _add_keywords(self, client: "FractalClient", spec: QCSpec) -> str: - """ - Add the keywords to the client and return the index number of the keyword set. - - Returns: - kw_id: The keyword index number in the client. - """ - - kw = self._get_spec_keywords(spec=spec) - kw_id = client.add_keywords([kw])[0] - return kw_id - - def get_qc_spec(self, spec_name: str, keyword_id: str) -> QCSpecification: - """ - Create the QC specification for the computation. - - Args: - spec_name: The name of the spec we want to convert to a QCSpecification - keyword_id: The string of the keyword set id number. - - Returns: - The dictionary representation of the QC specification - """ - spec = self.qc_specifications[spec_name] - qc_spec = QCSpecification( - driver=self.driver, - method=spec.method, - basis=spec.basis, - keywords=keyword_id, - program=spec.program, - protocols={"wavefunction": spec.store_wavefunction}, - ) - - return qc_spec - - def _add_dataset_specification( - self, - spec: QCSpec, - dataset: ptl.collections.OptimizationDataset, - procedure_spec: Optional["OptimizationSpecification"] = None, - ) -> bool: - """Add the given compute spec to this Datasets's corresponding Collection. - - Args: - spec: - The QCSpec we are trying to add to the collection - dataset: - The QCArchive dataset this specification should be added to - procedure_spec: - The qcportal style optimization spec - - Raises: - QCSpecificationError: If a specification with the same name is already added to the collection but has different settings. - - Note: - If a specification is already stored under this name in the collection we have options: - - If a spec with the same name but different details has been added and used we must raise an error to change the name of the new spec - - If the spec has been added and has not been used then overwrite it. - """ - # build the qcportal version of our spec - kw_id = self._add_keywords(client=dataset.client, spec=spec) - qcportal_spec = self.get_qc_spec(spec_name=spec.spec_name, keyword_id=kw_id) - - # see if the spec is in the history - if spec.spec_name.lower() in dataset.data.history: - collection_spec = dataset.get_specification(name=spec.spec_name) - # check they are the same - if ( - collection_spec.optimization_spec == procedure_spec - and qcportal_spec == collection_spec.qc_spec - ): - # the spec is already there and is the same so just skip adding it - return True - else: - raise QCSpecificationError( - f"A specification with the name {spec.spec_name} is already registered with the collection but has different settings and has already been used and should not be overwriten. " - f"Please change the name of this specification to continue." - ) - - else: - # the spec either has not been added or has not been used so set the new default - dataset.add_specification( - name=spec.spec_name, - optimization_spec=procedure_spec, - qc_spec=qcportal_spec, - description=spec.spec_description, - overwrite=True, - ) - return True - def _generate_collection( - self, client: "FractalClient" - ) -> ptl.collections.OptimizationDataset: - collection = ptl.collections.OptimizationDataset( + self, client: "PortalClient" + ) -> ptl.optimization.OptimizationDataset: + return client.add_dataset( + dataset_type="optimization", name=self.dataset_name, - client=client, tagline=self.dataset_tagline, tags=self.dataset_tags, description=self.description, provenance=self.provenance, + default_tag=self.compute_tag, + default_priority=self.priority, metadata=self.metadata.dict(), ) - return collection - def _get_procedure_spec(self): - return self.optimization_procedure.get_optimzation_spec() + def _get_specifications(self) -> Dict[str, OptimizationSpecification]: + opt_kw = self.optimization_procedure.get_optimzation_keywords() - def _get_indices(self, collection): - return collection.df.index.tolist() + ret = {} - def _compute_kwargs(self, spec, indices): - spec_kwargs = dict(tag=self.compute_tag, priority=self.priority) - spec_kwargs["subset"] = indices - spec_kwargs["specification"] = spec.spec_name - return spec_kwargs + for spec_name, spec in self.qc_specifications.items(): + qc_spec = QCSpecification( + driver=self.driver, + method=spec.method, + basis=spec.basis, + keywords=spec.qc_keywords, + program=spec.program, + protocols={"wavefunction": spec.store_wavefunction}, + ) - def _add_entries( - self, dataset: ptl.collections.OptimizationDataset - ) -> Tuple[List[str], int]: - new_entries = 0 - indices = [] + ret[spec_name] = OptimizationSpecification( + program=self.optimization_procedure.program, + qc_specification=qc_spec, + keywords=opt_kw, + ) - for i, (index, data) in enumerate(self.dataset.items()): - if len(data.initial_molecules) > 1: + return ret + + def _get_entries(self) -> List[OptimizationDatasetNewEntry]: + entries: List[OptimizationDatasetNewEntry] = [] + + for entry_name, entry in self.dataset.items(): + # TODO this probably needs even more keywords + opt_kw = dict(constraints=entry.constraints) + opt_kw.update(entry.keywords) + if len(entry.initial_molecules) > 1: # check if the index has a number tag # if so, start from this tag - index, tag = self._clean_index(index=index) + index, tag = self._clean_index(index=entry_name) - for j, molecule in enumerate(data.initial_molecules): + for j, molecule in enumerate(entry.initial_molecules): name = index + f"-{tag + j}" - new_entries += int( - self._add_entry( - molecule=molecule, dataset=dataset, name=name, data=data + entries.append( + OptimizationDatasetNewEntry( + name=name, + initial_molecule=molecule, + additional_keywords=opt_kw, + attributes=entry.attributes, ) ) - indices.append(name) else: - new_entries += int( - self._add_entry( - molecule=data.initial_molecules[0], - dataset=dataset, - name=index, - data=data, + entries.append( + OptimizationDatasetNewEntry( + name=entry_name, + initial_molecule=entry.initial_molecules[0], + additional_keywords=opt_kw, + attributes=entry.attributes, ) ) - indices.append(index) - - # upload remainder molecules to the server - dataset.save() - - return indices, new_entries - def _add_entry( - self, - molecule: qcel.models.Molecule, - dataset: ptl.collections.OptimizationDataset, - name: str, - data: OptimizationEntry, - ) -> bool: - """ - Add a molecule to the given optimization dataset and return the ids and the result of adding the molecule. - """ - try: - dataset.add_entry( - name=name, - initial_molecule=molecule, - attributes=data.attributes.dict(), - additional_keywords=data.formatted_keywords, - save=False, - ) - return True - except KeyError: - return False + return entries def to_tasks(self) -> Dict[str, List[OptimizationInput]]: """ @@ -1420,7 +1079,10 @@ def to_tasks(self) -> Dict[str, List[OptimizationInput]]: qc_model = spec.qc_model qc_keywords = spec.qc_keywords qc_spec = QCInputSpecification( - driver=self.driver, model=qc_model, keywords=qc_keywords + # TODO: self.driver is now set to "deferred" - is it safe to put "gradient" here? + driver="gradient", + model=qc_model, + keywords=qc_keywords, ) opt_spec = self.optimization_procedure.dict(exclude={"program"}) # this needs to be the single point calculation program @@ -1446,7 +1108,7 @@ def to_tasks(self) -> Dict[str, List[OptimizationInput]]: class TorsiondriveDataset(OptimizationDataset): """ An torsiondrive dataset class which handles submission of settings differently from the basic dataset, and creates - torsiondrive datasets in the public or local qcarcive instance. + torsiondrive datasets in the public or local qcarchive instance. Important: The dihedral_ranges for the whole dataset can be defined here or if different scan ranges are required on a case @@ -1551,65 +1213,76 @@ def n_records(self) -> int: return len(self.dataset) def _generate_collection( - self, client: "FractalClient" - ) -> ptl.collections.TorsionDriveDataset: - collection = ptl.collections.TorsionDriveDataset( + self, client: "PortalClient" + ) -> ptl.torsiondrive.TorsiondriveDataset: + return client.add_dataset( + dataset_type="torsiondrive", name=self.dataset_name, - client=client, tagline=self.dataset_tagline, tags=self.dataset_tags, description=self.description, provenance=self.provenance, + default_tag=self.compute_tag, + default_priority=self.priority, metadata=self.metadata.dict(), ) - return collection - - def _add_entries( - self, dataset: ptl.collections.TorsionDriveDataset - ) -> Tuple[List[str], int]: - new_entries = 0 - indices = [] - - for i, (index, data) in enumerate(self.dataset.items()): - new_entries += int( - self._add_entry( - data.initial_molecules, dataset=dataset, name=data.index, data=data - ) + + def _get_specifications(self) -> Dict[str, TorsiondriveSpecification]: + td_kw = dict( + grid_spacing=self.grid_spacing, + dihedral_ranges=self.dihedral_ranges, + energy_decrease_thresh=self.energy_decrease_thresh, + energy_upper_limit=self.energy_upper_limit, + ) + + ret = {} + for spec_name, spec in self.qc_specifications.items(): + qc_spec = QCSpecification( + driver=self.driver, + method=spec.method, + basis=spec.basis, + keywords=spec.qc_keywords, + program=spec.program, + protocols={"wavefunction": spec.store_wavefunction}, + ) + spec = OptimizationSpecification( + program=self.optimization_procedure.program, + qc_specification=qc_spec, + ) + ret[spec_name] = TorsiondriveSpecification( + optimization_specification=spec, + keywords=td_kw, ) - indices.append(index) - # upload remainder molecules to the server - dataset.save() + return ret - return indices, new_entries + def _get_entries(self) -> List[TorsiondriveDatasetNewEntry]: + entries: List[TorsiondriveDatasetNewEntry] = [] - def _add_entry( - self, - molecule: qcel.models.Molecule, - dataset: ptl.collections.TorsionDriveDataset, - name: str, - data: TorsionDriveEntry, - ) -> bool: - """ - Add a molecule to the given torsiondrive dataset and return the id and - the result of adding the molecule.""" - try: - dataset.add_entry( - name=data.index, - initial_molecules=data.initial_molecules, - dihedrals=data.dihedrals, - grid_spacing=data.keywords.grid_spacing or self.grid_spacing, - energy_upper_limit=data.keywords.energy_upper_limit - or self.energy_upper_limit, - additional_keywords=data.formatted_keywords, - attributes=data.attributes.dict(), - energy_decrease_thresh=data.keywords.energy_decrease_thresh - or self.energy_decrease_thresh, - dihedral_ranges=data.keywords.dihedral_ranges or self.dihedral_ranges, + for entry_name, entry in self.dataset.items(): + td_keywords = dict( + grid_spacing=self.grid_spacing, + energy_upper_limit=self.energy_upper_limit, + energy_decrease_thresh=self.energy_decrease_thresh, + dihedral_ranges=self.dihedral_ranges, + dihedrals=entry.dihedrals, ) - return True - except KeyError: - return False + + td_keywords.update(entry.keywords.dict(exclude_defaults=True)) + + opt_keywords = dict(constraints=entry.constraints) + + entries.append( + TorsiondriveDatasetNewEntry( + name=entry_name, + initial_molecules=entry.initial_molecules, + additional_keywords=td_keywords, + additional_optimization_keywords=opt_keywords, + attributes=entry.attributes, + ) + ) + + return entries def to_tasks(self) -> Dict[str, List[OptimizationInput]]: """Build a list of QCEngine procedure tasks which correspond to this dataset.""" diff --git a/openff/qcsubmit/datasets/entries.py b/openff/qcsubmit/datasets/entries.py index 9fb6fe6b..e24c8e12 100644 --- a/openff/qcsubmit/datasets/entries.py +++ b/openff/qcsubmit/datasets/entries.py @@ -117,8 +117,10 @@ def __init__(self, off_molecule: Optional[off.Molecule] = None, **kwargs): extras[ "canonical_isomeric_explicit_hydrogen_mapped_smiles" ] = self.attributes.canonical_isomeric_explicit_hydrogen_mapped_smiles + identifiers = mol.identifiers or {} mol_data = mol.dict() mol_data["extras"] = extras + mol_data["identifiers"] = identifiers # put into strict c1 symmetry mol_data["fix_symmetry"] = "c1" # add fragment information if we have multiple components diff --git a/openff/qcsubmit/factories.py b/openff/qcsubmit/factories.py index 04b7da21..81207413 100644 --- a/openff/qcsubmit/factories.py +++ b/openff/qcsubmit/factories.py @@ -6,7 +6,7 @@ from openff.toolkit import topology as off from openff.toolkit.utils import GLOBAL_TOOLKIT_REGISTRY, ToolkitRegistry from pydantic import Field, validator -from qcportal.models.common_models import DriverEnum +from qcportal.singlepoint import SinglepointDriver from typing_extensions import Literal from openff.qcsubmit.common_structures import CommonBase, Metadata @@ -556,7 +556,7 @@ class OptimizationDatasetFactory(BasicDatasetFactory): description="The type of dataset factory which corresponds to the dataset made.", ) # set the driver to be gradient this should not be changed when running - driver: DriverEnum = DriverEnum.gradient + driver: SinglepointDriver = SinglepointDriver.gradient # use the default geometric settings during optimisation optimization_program: GeometricProcedure = Field( diff --git a/openff/qcsubmit/procedures.py b/openff/qcsubmit/procedures.py index da7e4a15..6ffb4997 100644 --- a/openff/qcsubmit/procedures.py +++ b/openff/qcsubmit/procedures.py @@ -2,10 +2,10 @@ The procedure settings controllers """ -from typing import Dict +from typing import Any, Dict from pydantic import BaseModel, Field, validator -from qcportal.models.common_models import OptimizationSpecification +from qcportal.optimization import OptimizationSpecification from typing_extensions import Literal from openff.qcsubmit.validators import literal_lower, literal_upper @@ -101,7 +101,7 @@ class Config: ) _coordsys_check = validator("coordsys", pre=True, allow_reuse=True)(literal_lower) - def get_optimzation_spec(self) -> OptimizationSpecification: + def get_optimzation_keywords(self) -> Dict[str, Any]: """ Create the optimization specification to be used in qcarchive. @@ -112,11 +112,7 @@ def get_optimzation_spec(self) -> OptimizationSpecification: if self.constraints is not None: exclude.add("constraints") - opt_spec = OptimizationSpecification( - program=self.program, keywords=self.dict(exclude=exclude) - ) - - return opt_spec + return self.dict(exclude=exclude) @classmethod def from_opt_spec( diff --git a/openff/qcsubmit/results/caching.py b/openff/qcsubmit/results/caching.py deleted file mode 100644 index 2699cfeb..00000000 --- a/openff/qcsubmit/results/caching.py +++ /dev/null @@ -1,409 +0,0 @@ -"""A module which contains helpers for retrieving data from QCA and caching the -results in memory for future requests.""" -import logging -from functools import lru_cache -from typing import TYPE_CHECKING, Any, Callable, Dict, List, Optional, Tuple, TypeVar - -import numpy -from cachetools import Cache, LRUCache -from openff.toolkit.topology import Molecule -from openff.units import unit -from qcportal import FractalClient -from qcportal.models import Molecule as QCMolecule -from qcportal.models import TorsionDriveRecord -from qcportal.models.records import OptimizationRecord, RecordBase, ResultRecord - -if TYPE_CHECKING: - from openff.qcsubmit.results.results import ( - BasicResult, - OptimizationResult, - TorsionDriveResult, - _BaseResult, - ) - - R = TypeVar("R", bound=_BaseResult) - -S = TypeVar("S", bound=RecordBase) -T = TypeVar("T") - -RecordAndMolecule = Tuple[RecordBase, Molecule] - -_record_cache = LRUCache(maxsize=20000) - -_molecule_cache = LRUCache(maxsize=240000) - -_grid_id_cache = LRUCache(maxsize=240000) - -logger = logging.getLogger(__name__) - - -def clear_results_caches(): - """Clear the internal results caches.""" - - _record_cache.clear() - _molecule_cache.clear() - _grid_id_cache.clear() - - -def batched_indices(indices: List[T], batch_size: int) -> List[List[T]]: - """Split a list of indices into batches. - - Args: - indices: The indices to split. - batch_size: The size to split the indices into. - - Returns: - A list of list batches of indices. - """ - return [indices[i : i + batch_size] for i in range(0, len(indices), batch_size)] - - -@lru_cache() -def cached_fractal_client(address: str) -> FractalClient: - """Returns a cached copy of a fractal client.""" - - try: - return FractalClient(address) - - except ConnectionRefusedError as e: - # Try to handle the case when connecting to a local snowflake. - try: - return FractalClient(address, verify=False) - except ConnectionRefusedError: - raise e - - -def _cached_client_query( - client_address: str, - query_ids: List[T], - query_name: str, - query_cache: Cache, - cache_predicate: Optional[Callable[[Any], bool]] = None, -) -> List[S]: - """A helper method to cache calls to ``FractalClient.query_XXX`` methods. - - Args: - client_address: The address of the running QCFractal instance to query. - query_ids: The ids to query. - query_name: The name of the query function. - query_cache: The cache associated with a query. Records should be indexable - by ``query_cache[(client_address, query_id)]``. - cache_predicate: A function which returns whether and object should be added - to the cache. - - Returns: - The returned query objects. - """ - - client_address = client_address.rstrip("/") - - missing_query_ids = list( - { - query_id - for query_id in query_ids - if (client_address, query_id) not in query_cache - } - ) - - found_queries = [ - query_cache[(client_address, query_id)] - for query_id in query_ids - if (client_address, query_id) in query_cache - ] - - client = cached_fractal_client(client_address) - - logger.debug(f"starting {query_name} to {client_address}") - - batch_query_ids = batched_indices(missing_query_ids, client.query_limit) - logger.debug(f"query split into {len(batch_query_ids)} batches") - - for i, batch_ids in enumerate(batch_query_ids): - logger.debug(f"starting batch query {i}") - - for query in getattr(client, query_name)(batch_ids): - found_queries.append(query) - - if cache_predicate is not None and not cache_predicate(query): - continue - - query_cache[(client_address, query.id)] = query - - logger.debug(f"finished batch query {i}") - - logger.debug(f"finished {query_name} to {client_address}") - - return found_queries - - -def cached_query_procedures(client_address: str, record_ids: List[str]) -> List[S]: - """A cached version of ``FractalClient.query_procedures``. - - Args: - client_address: The address of the running QCFractal instance to query. - record_ids: The ids of the records to query. - - Returns: - The returned records. - """ - - return _cached_client_query( - client_address, - record_ids, - "query_procedures", - _record_cache, - lambda record: record.status.value.upper() == "COMPLETE", - ) - - -def cached_query_molecules( - client_address: str, molecule_ids: List[str] -) -> List[QCMolecule]: - """A cached version of ``FractalClient.query_molecules``. - - Args: - client_address: The address of the running QCFractal instance to query. - molecule_ids: The ids of the molecules to query. - - Returns: - The returned molecules. - """ - - return _cached_client_query( - client_address, - molecule_ids, - "query_molecules", - _molecule_cache, - ) - - -def _cached_query_single_structure_results( - client_address: str, results: List["R"], molecule_attribute: str -) -> List[Tuple[S, Molecule]]: - """A utility function to batch query a server for the records and their - corresponding molecules referenced by a list of result entries. - - Args: - client_address: The address of the running QCFractal instance to query. - results: The result objects to query. - molecule_attribute: The name of the field on the record which stores the - id of the molecule associated with the record. - - Returns: - A list of tuples of the returned records and molecules. - """ - - logger.debug(f"retrieving records from {client_address}") - - qc_records: Dict[str, S] = { - qc_record.id: qc_record - for qc_record in cached_query_procedures( - client_address, [result.record_id for result in results] - ) - } - - logger.debug(f"finished retrieving records from {client_address}") - logger.debug("retrieving corresponding molecules") - - qc_record_to_molecule_id = { - qc_record.id: getattr(qc_record, molecule_attribute) - for qc_record in qc_records.values() - } - - qc_molecules = { - molecule.id: molecule - for molecule in cached_query_molecules( - client_address, [*qc_record_to_molecule_id.values()] - ) - } - - logger.debug("finished retrieving corresponding molecules") - - return_values = [] - - for result in results: - qc_record = qc_records[result.record_id] - qc_molecule = qc_molecules[qc_record_to_molecule_id[result.record_id]] - - molecule: Molecule = Molecule.from_mapped_smiles( - result.cmiles, allow_undefined_stereo=True - ) - - molecule.add_conformer( - numpy.array(qc_molecule.geometry, float).reshape(-1, 3) * unit.bohr - ) - - return_values.append((qc_record, molecule)) - - return return_values - - -def cached_query_basic_results( - client_address: str, results: List["BasicResult"] -) -> List[Tuple[ResultRecord, Molecule]]: - """Returns the QC record and corresponding molecule object associated with each - of the specified result entries. - - The molecule will contain the conformer referenced by the record. - - Args: - client_address: The address of the running QCFractal instance to query. - results: The result objects to query. - - Returns: - A list of tuples of the returned records and molecules. - """ - - return _cached_query_single_structure_results(client_address, results, "molecule") - - -def cached_query_optimization_results( - client_address: str, results: List["OptimizationResult"] -) -> List[Tuple[OptimizationRecord, Molecule]]: - """Returns the QC record and corresponding molecule object associated with each - of the specified result entries. - - The molecule will contain the minimum energy conformer referenced by the record. - - Args: - client_address: The address of the running QCFractal instance to query. - results: The result objects to query. - - Returns: - A list of tuples of the returned records and molecules. - """ - - return _cached_query_single_structure_results( - client_address, results, "final_molecule" - ) - - -def _cached_torsion_drive_molecule_ids( - client_address: str, qc_records: List[TorsionDriveRecord] -) -> Dict[Tuple[str, Tuple[int, ...]], str]: - client_address = client_address.rstrip("/") - - optimization_ids = { - (qc_record.id, grid_id): qc_record.optimization_history[grid_id][minimum_idx] - for qc_record in qc_records - for grid_id, minimum_idx in qc_record.minimum_positions.items() - } - - missing_optimization_ids = { - grid_tuple: optimization_id - for grid_tuple, optimization_id in optimization_ids.items() - if (client_address, *grid_tuple) not in _grid_id_cache - } - - client = cached_fractal_client(client_address) - - batched_missing_ids = batched_indices( - [*missing_optimization_ids.values()], client.query_limit - ) - - logger.debug( - f"retrieving associated optimizations from {client_address} in " - f"{len(batched_missing_ids)} batches" - ) - - qc_optimizations = {} - - for i, batch_ids in enumerate(batched_missing_ids): - logger.debug(f"starting batch query {i}") - - qc_optimizations.update( - {record.id: record for record in client.query_procedures(batch_ids)} - ) - - logger.debug(f"finished batch query {i}") - - logger.debug("finished retrieving associated optimizations") - - found_molecule_ids = { - grid_tuple: _grid_id_cache[(client_address, *grid_tuple)] - for grid_tuple, optimization_id in optimization_ids.items() - if (client_address, *grid_tuple) in _grid_id_cache - } - - for grid_tuple, optimization_id in missing_optimization_ids.items(): - qc_optimization = qc_optimizations[optimization_id] - found_molecule_ids[grid_tuple] = qc_optimization.final_molecule - - if qc_optimization.status.value.upper() != "COMPLETE": - continue - - _grid_id_cache[(client_address, *grid_tuple)] = qc_optimization.final_molecule - - return found_molecule_ids - - -def cached_query_torsion_drive_results( - client_address: str, results: List["TorsionDriveResult"] -) -> List[Tuple[TorsionDriveRecord, Molecule]]: - """Returns the QC record and corresponding molecule object associated with each - of the specified result entries. - - The molecule will contain the minimum energy conformer at each grid id. The grid - ids themselves will be stored in ``molecule.properties["grid_ids"]``, such - that ``molecule.conformers[i]`` corresponds to the minimum energy structure - at grid id ``molecule.properties["grid_ids"][i]``. - - Args: - client_address: The address of the running QCFractal instance to retrieve the - results from. - results: The results to retrieve. - """ - - logger.debug(f"retrieving records from {client_address}") - - qc_records: Dict[str, TorsionDriveRecord] = { - qc_record.id: qc_record - for qc_record in cached_query_procedures( - client_address, [result.record_id for result in results] - ) - } - - logger.debug(f"finished retrieving records from {client_address}") - - logger.debug("retrieving associated grid molecule ids") - - molecule_ids = _cached_torsion_drive_molecule_ids( - client_address, [*qc_records.values()] - ) - - logger.debug("finished retrieving associated grid molecule ids") - logger.debug("retrieving associated grid molecules") - - qc_molecules = { - molecule.id: molecule - for molecule in cached_query_molecules(client_address, [*molecule_ids.values()]) - } - - logger.debug("finished retrieving associated grid molecules") - - return_values = [] - - for result in results: - qc_record = qc_records[result.record_id] - - grid_ids = [*qc_record.minimum_positions] - # order the ids so the conformers follow the torsiondrive scan range - grid_ids.sort(key=lambda s: tuple(float(x) for x in s.strip("[]").split(", "))) - - qc_grid_molecules = [ - qc_molecules[molecule_ids[(qc_record.id, grid_id)]] for grid_id in grid_ids - ] - - molecule: Molecule = Molecule.from_mapped_smiles( - result.cmiles, allow_undefined_stereo=True - ) - molecule._conformers = [ - numpy.array(qc_molecule.geometry, float).reshape(-1, 3) * unit.bohr - for qc_molecule in qc_grid_molecules - ] - - molecule.properties["grid_ids"] = grid_ids - - return_values.append((qc_record, molecule)) - - return return_values diff --git a/openff/qcsubmit/results/filters.py b/openff/qcsubmit/results/filters.py index 5f0b7217..a06bb800 100644 --- a/openff/qcsubmit/results/filters.py +++ b/openff/qcsubmit/results/filters.py @@ -16,12 +16,9 @@ from openff.units import unit from pydantic import BaseModel, Field, PrivateAttr, root_validator, validator from qcelemental.molutil import guess_connectivity -from qcportal.models.records import ( - OptimizationRecord, - RecordBase, - RecordStatusEnum, - ResultRecord, -) +from qcportal.optimization import OptimizationRecord +from qcportal.record_models import BaseRecord, RecordStatusEnum +from qcportal.singlepoint import SinglepointRecord from typing_extensions import Literal from openff.qcsubmit.results.results import ( @@ -102,7 +99,7 @@ class CMILESResultFilter(ResultFilter, abc.ABC): the actual record. If the filter needs to access information from the QC record itself the - ``ResultRecordFilter`` class should be used instead as it more efficiently + ``SinglepointRecordFilter`` class should be used instead as it more efficiently retrieves the records and associated molecule objects from the QCFractal instances. """ @@ -123,13 +120,13 @@ def _apply(self, result_collection: "T") -> "T": return result_collection -class ResultRecordFilter(ResultFilter, abc.ABC): +class SinglepointRecordFilter(ResultFilter, abc.ABC): """The base class for filters which will operate on QC records and their corresponding molecules directly.""" @abc.abstractmethod def _filter_function( - self, result: "_BaseResult", record: RecordBase, molecule: Molecule + self, result: "_BaseResult", record: BaseRecord, molecule: Molecule ) -> bool: """A method which should return whether to retain a particular result based on some property of the associated QC record. @@ -140,7 +137,7 @@ def _apply(self, result_collection: "T") -> "T": all_records_and_molecules = defaultdict(list) for record, molecule in result_collection.to_records(): - all_records_and_molecules[record.client.address].append((record, molecule)) + all_records_and_molecules[record._client.address].append((record, molecule)) filtered_results = {} @@ -164,7 +161,7 @@ def _apply(self, result_collection: "T") -> "T": return result_collection -class ResultRecordGroupFilter(ResultFilter, abc.ABC): +class SinglepointRecordGroupFilter(ResultFilter, abc.ABC): """The base class for filters which reduces repeated molecule entries down to a single entry. @@ -175,7 +172,7 @@ class ResultRecordGroupFilter(ResultFilter, abc.ABC): @abc.abstractmethod def _filter_function( - self, entries: List[Tuple["_BaseResult", RecordBase, Molecule, str]] + self, entries: List[Tuple["_BaseResult", BaseRecord, Molecule, str]] ) -> List[Tuple["_BaseResult", str]]: """A method which should reduce a set of results down to a single entry based on some property of the QC calculation. @@ -188,7 +185,7 @@ def _apply(self, result_collection: "T") -> "T": return result_collection all_records_and_molecules = { - record.id: [record, molecule, record.client.address] + record.id: [record, molecule, record._client.address] for record, molecule in result_collection.to_records() } @@ -216,7 +213,7 @@ def _apply(self, result_collection: "T") -> "T": return result_collection -class LowestEnergyFilter(ResultRecordGroupFilter): +class LowestEnergyFilter(SinglepointRecordGroupFilter): """Filter the results collection and only keep the lowest energy entries. Notes: @@ -227,14 +224,20 @@ class LowestEnergyFilter(ResultRecordGroupFilter): def _filter_function( self, entries: List[ - Tuple["_BaseResult", Union[ResultRecord, OptimizationRecord], Molecule, str] + Tuple[ + "_BaseResult", + Union[SinglepointRecord, OptimizationRecord], + Molecule, + str, + ] ], ) -> List[Tuple["_BaseResult", str]]: """Only return the lowest energy entry or final molecule.""" low_entry, low_energy, low_address = None, 99999999999, "" for entry, rec, _, address in entries: try: - energy = rec.get_final_energy() + # energy = rec.get_final_energy() + energy = rec.energies[-1] except AttributeError: energy = rec.properties.return_energy if energy < low_energy: @@ -245,7 +248,7 @@ def _filter_function( return [(low_entry, low_address)] -class ConformerRMSDFilter(ResultRecordGroupFilter): +class ConformerRMSDFilter(SinglepointRecordGroupFilter): """A filter which will retain up to a maximum number of conformers for each unique molecule (as determined by an entries InChI key) which are distinct to within a specified RMSD tolerance. @@ -355,7 +358,12 @@ def _compute_rmsd_matrix(self, molecule: Molecule) -> numpy.ndarray: def _filter_function( self, entries: List[ - Tuple["_BaseResult", Union[ResultRecord, OptimizationRecord], Molecule, str] + Tuple[ + "_BaseResult", + Union[SinglepointRecord, OptimizationRecord], + Molecule, + str, + ] ], ) -> List[Tuple["_BaseResult", str]]: # Sanity check that all molecules look as we expect. @@ -409,7 +417,7 @@ def _filter_function( ] -class MinimumConformersFilter(ResultRecordGroupFilter): +class MinimumConformersFilter(SinglepointRecordGroupFilter): """A filter that will only retain molecules that have at least a specified number of conformers present in the result collection. @@ -427,7 +435,12 @@ class MinimumConformersFilter(ResultRecordGroupFilter): def _filter_function( self, entries: List[ - Tuple["_BaseResult", Union[ResultRecord, OptimizationRecord], Molecule, str] + Tuple[ + "_BaseResult", + Union[SinglepointRecord, OptimizationRecord], + Molecule, + str, + ] ], ) -> List[Tuple["_BaseResult", str]]: # Sanity check that all molecules look as we expect. @@ -637,7 +650,7 @@ def _apply(self, result_collection: "T") -> "T": return super(ElementFilter, self)._apply(result_collection) -class HydrogenBondFilter(ResultRecordFilter): +class HydrogenBondFilter(SinglepointRecordFilter): """A filter which will remove or retain records which were computed for molecules which match specific SMARTS patterns. @@ -655,7 +668,7 @@ class HydrogenBondFilter(ResultRecordFilter): ) def _filter_function( - self, result: "_BaseResult", record: RecordBase, molecule: Molecule + self, result: "_BaseResult", record: BaseRecord, molecule: Molecule ) -> bool: import mdtraj @@ -681,7 +694,7 @@ def _filter_function( return len(h_bonds) == 0 -class ConnectivityFilter(ResultRecordFilter): +class ConnectivityFilter(SinglepointRecordFilter): """A filter which will remove records whose corresponding molecules changed their connectivity during the computation, e.g. a proton transfer occurred. @@ -702,7 +715,7 @@ class ConnectivityFilter(ResultRecordFilter): ) def _filter_function( - self, result: "_BaseResult", record: RecordBase, molecule: Molecule + self, result: "_BaseResult", record: BaseRecord, molecule: Molecule ) -> bool: qc_molecules = [ molecule.to_qcschema(conformer=i) for i in range(molecule.n_conformers) @@ -729,7 +742,7 @@ def _filter_function( return True -class RecordStatusFilter(ResultRecordFilter): +class RecordStatusFilter(SinglepointRecordFilter): """A filter which will only retain records if their status matches a specified value. """ @@ -740,12 +753,12 @@ class RecordStatusFilter(ResultRecordFilter): ) def _filter_function( - self, result: "_BaseResult", record: RecordBase, molecule: Molecule + self, result: "_BaseResult", record: BaseRecord, molecule: Molecule ) -> bool: return record.status.value.upper() == self.status.value.upper() -class UnperceivableStereoFilter(ResultRecordFilter): +class UnperceivableStereoFilter(SinglepointRecordFilter): """A filter which will drop any records computed for molecules whose stereochemistry cannot be perceived from the associated 3D conformers when re-loading the molecule from an SDF file using the OpenFF toolkit. @@ -776,9 +789,10 @@ def _filter_function(self, result, record, molecule) -> bool: for conformer in molecule.conformers: stereo_molecule = copy.deepcopy(molecule) stereo_molecule._conformers = [conformer] - with NamedTemporaryFile(suffix=".sdf") as file: - stereo_molecule.to_file(file.name, "SDF") + stereo_molecule.to_file( + file.name, "SDF", toolkit_registry=toolkit_registry + ) stereo_molecule.from_file( file.name, toolkit_registry=toolkit_registry ) diff --git a/openff/qcsubmit/results/results.py b/openff/qcsubmit/results/results.py index b64c05a2..ea6e9959 100644 --- a/openff/qcsubmit/results/results.py +++ b/openff/qcsubmit/results/results.py @@ -2,6 +2,8 @@ A module which contains convenience classes for referencing, retrieving and filtering results from a QCFractal instance. """ +from __future__ import annotations + import abc import warnings from collections import defaultdict @@ -18,30 +20,31 @@ Union, ) +try: + from openmm import unit +except ImportError: + from simtk import unit + +import numpy import qcportal from openff.toolkit.topology import Molecule from openff.toolkit.typing.engines.smirnoff import ForceField from pydantic import BaseModel, Field, validator -from qcportal.collections import OptimizationDataset, TorsionDriveDataset -from qcportal.collections.collection import Collection as QCCollection -from qcportal.collections.dataset import Dataset, MoleculeEntry -from qcportal.models import OptimizationRecord, ResultRecord, TorsionDriveRecord -from qcportal.models.common_models import DriverEnum, ObjectId -from qcportal.models.records import RecordBase -from qcportal.models.rest_models import QueryStr +from qcportal import PortalClient +from qcportal.dataset_models import BaseDataset as QCPDataset +from qcportal.optimization import OptimizationDataset, OptimizationRecord +from qcportal.record_models import BaseRecord, RecordStatusEnum +from qcportal.singlepoint import ( + SinglepointDataset, + SinglepointDriver, + SinglepointRecord, +) +from qcportal.torsiondrive import TorsiondriveDataset, TorsiondriveRecord from typing_extensions import Literal from openff.qcsubmit.common_structures import Metadata, MoleculeAttributes, QCSpec from openff.qcsubmit.datasets import BasicDataset from openff.qcsubmit.exceptions import RecordTypeError -from openff.qcsubmit.results.caching import ( - batched_indices, - cached_fractal_client, - cached_query_basic_results, - cached_query_molecules, - cached_query_optimization_results, - cached_query_torsion_drive_results, -) from openff.qcsubmit.utils.smirnoff import smirnoff_coverage, smirnoff_torsion_coverage if TYPE_CHECKING: @@ -57,7 +60,7 @@ class _BaseResult(BaseModel, abc.ABC): type: Literal["base"] - record_id: ObjectId = Field( + record_id: int = Field( ..., description="The unique id assigned to the record referenced by this result.", ) @@ -124,7 +127,7 @@ def n_molecules(self) -> int: @abc.abstractmethod def from_datasets( cls: T, - datasets: Union[QCCollection, Iterable[QCCollection]], + datasets: Union[QCPDataset, Iterable[QCPDataset]], spec_name: str = "default", ) -> T: """Retrieve the COMPLETE record ids referenced by the specified datasets. @@ -144,7 +147,7 @@ def from_datasets( @abc.abstractmethod def from_server( cls: T, - client: qcportal.FractalClient, + client: qcportal.PortalClient, datasets: Union[str, Iterable[str]], spec_name: str = "default", ) -> T: @@ -165,9 +168,9 @@ def from_server( """ raise NotImplementedError() - @classmethod + @staticmethod def _validate_record_types( - cls, records: List[ResultRecord], expected_type: Type[RecordBase] + records: List[SinglepointRecord], expected_type: Type[BaseRecord] ): """A helper method which raises a ``RecordTypeError`` if all records in the list are not of the specified type.""" @@ -189,7 +192,7 @@ def _validate_record_types( ) @abc.abstractmethod - def to_records(self) -> List[Tuple[RecordBase, Molecule]]: + def to_records(self) -> List[Tuple[BaseRecord, Molecule]]: """Returns the native QCPortal record objects for each of the records referenced in this collection along with a corresponding OpenFF molecule object. """ @@ -259,6 +262,7 @@ def smirnoff_coverage(self, force_field: ForceField, verbose: bool = False): return smirnoff_coverage(unique_molecules, force_field, verbose) +# TODO - SinglepointResult? class BasicResult(_BaseResult): """A class which stores a reference to, and allows the retrieval of, data from a single result record stored in a QCFractal instance.""" @@ -266,6 +270,7 @@ class BasicResult(_BaseResult): type: Literal["basic"] = "basic" +# TODO - SinglepointResultCollection? class BasicResultCollection(_BaseResultCollection): """A class which stores a reference to, and allows the retrieval of, data from a single result record stored in a QCFractal instance.""" @@ -281,133 +286,127 @@ class BasicResultCollection(_BaseResultCollection): @classmethod def from_datasets( cls, - datasets: Union[Dataset, Iterable[Dataset]], + datasets: Union[SinglepointDataset, Iterable[SinglepointDataset]], spec_name: str = "default", - ) -> "BasicResultCollection": - if isinstance(datasets, QCCollection): + ) -> BasicResultCollection: + if isinstance(datasets, QCPDataset): datasets = [datasets] - if not all(isinstance(dataset, Dataset) for dataset in datasets): + if not all(isinstance(dataset, SinglepointDataset) for dataset in datasets): raise TypeError( - "A ``BasicResultCollection`` can only be created from ``Dataset`` " - "objects." + "A ``BasicResultCollection`` can only be created from ``SinglepointDataset`` objects." ) result_records = defaultdict(dict) - molecules = {} for dataset in datasets: - client = dataset.client - - dataset_specs = { - spec: { - "method": method, - "basis": basis, - "program": program, - "keywords": spec, - } - for _, program, method, basis, spec in dataset.data.history - } + client = dataset._client + + # Fetch all entries for use later. These get stored internally + # in the dataset class + dataset.fetch_entries() - if spec_name not in dataset_specs: + if spec_name not in dataset.specifications: raise KeyError( - f"The {dataset.data.name} dataset does not contain a '{spec_name}' " - f"compute specification" + f"The {dataset.name} dataset does not contain a '{spec_name}' compute specification" ) - # query the database to get all of the result records requested - query = dataset.get_records( - **dataset_specs[spec_name], - status=[ - "COMPLETE", - ], - ) - - entries: Dict[str, MoleculeEntry] = { - entry.name: entry for entry in dataset.data.records - } + for entry_name, spec_name, record in dataset.iterate_records( + specification_names=spec_name, status=RecordStatusEnum.complete + ): + entry = dataset.get_entry(entry_name) + molecule = entry.molecule - # Query the server for the molecules associated with these entries. - # We only try to pull down ones which haven't already been retrieved. - molecules.update( - { - molecule.id: molecule - for molecule in cached_query_molecules( - client.address, - [ - entry.molecule_id - for entry in entries.values() - if entry.molecule_id not in molecules - ], + cmiles = ( + molecule.identifiers.canonical_isomeric_explicit_hydrogen_mapped_smiles + ) + if not cmiles: + cmiles = molecule.extras.get( + "canonical_isomeric_explicit_hydrogen_mapped_smiles" ) - } - ) + if not cmiles: + cmiles = entry.attributes[ + "canonical_isomeric_explicit_hydrogen_mapped_smiles" + ] + if not cmiles: + print(f"MISSING CMILES! entry = {entry_name}") + continue - result_records[client.address].update( - { - result.id: BasicResult( - record_id=result.id, - cmiles=molecules[entries[index].molecule_id].extras[ - "canonical_isomeric_explicit_hydrogen_mapped_smiles" - ], - inchi_key=Molecule.from_mapped_smiles( - molecules[entries[index].molecule_id].extras[ - "canonical_isomeric_explicit_hydrogen_mapped_smiles" - ], - # Undefined stereochemistry is not expected however there - # may be some TK specific edge cases we don't want - # exceptions for such as OE and nitrogen stereochemistry. - allow_undefined_stereo=True, - ).to_inchikey(fixed_hydrogens=True), + inchi_key = entry.attributes.get("fixed_hydrogen_inchi_key") + + # Undefined stereochemistry is not expected however there + # may be some TK specific edge cases we don't want + # exceptions for such as OE and nitrogen stereochemistry. + if inchi_key is None: + tmp_mol = Molecule.from_mapped_smiles( + cmiles, allow_undefined_stereo=True ) - for index, (result,) in query.iterrows() - if isinstance(result, ResultRecord) - and result.status.value.upper() == "COMPLETE" - } - ) + inchi_key = tmp_mol.to_inchikey(fixed_hydrogens=True) + + br = BasicResult( + record_id=record.id, cmiles=cmiles, inchi_key=inchi_key + ) + result_records[client.address][record.id] = br return cls( entries={ - address: [*entries.values()] - for address, entries in result_records.items() + address: [*records.values()] + for address, records in result_records.items() } ) @classmethod def from_server( cls, - client: qcportal.FractalClient, + client: qcportal.PortalClient, datasets: Union[str, Iterable[str]], spec_name: str = "default", - ) -> "BasicResultCollection": + ) -> BasicResultCollection: if isinstance(datasets, str): datasets = [datasets] # noinspection PyTypeChecker return cls.from_datasets( [ - client.get_collection("Dataset", dataset_name) + client.get_dataset("singlepoint", dataset_name) for dataset_name in datasets ], spec_name, ) - def to_records(self) -> List[Tuple[ResultRecord, Molecule]]: + def to_records(self) -> List[Tuple[SinglepointRecord, Molecule]]: """Returns the native QCPortal record objects for each of the records referenced in this collection along with a corresponding OpenFF molecule object. Each molecule will contain the conformer referenced by the record. """ - records_and_molecules = [ - result - for client_address, entries in self.entries.items() - for result in cached_query_basic_results(client_address, entries) - ] + records_and_molecules = [] + + for client_address, records in self.entries.items(): + client = PortalClient(client_address) + + # TODO - batching/chunking (maybe in portal?) + for record in records: + rec = client.get_singlepoints(record.record_id, include=["molecule"]) + + # OpenFF molecule + try: + molecule: Molecule = Molecule.from_mapped_smiles( + record.cmiles, allow_undefined_stereo=True + ) + except ValueError: + warnings.warn( + f"Skipping record with ID {rec.id} because it has an invalid CMILES {record.cmiles}", + UserWarning, + ) + continue - records, _ = zip(*records_and_molecules) + molecule.add_conformer( + numpy.array(rec.molecule.geometry, float).reshape(-1, 3) * unit.bohr + ) - self._validate_record_types(records, ResultRecord) + records_and_molecules.append((rec, molecule)) return records_and_molecules @@ -437,7 +436,7 @@ def from_datasets( datasets: Union[OptimizationDataset, Iterable[OptimizationDataset]], spec_name: str = "default", ) -> "OptimizationResultCollection": - if isinstance(datasets, QCCollection): + if isinstance(datasets, QCPDataset): datasets = [datasets] if not all(isinstance(dataset, OptimizationDataset) for dataset in datasets): @@ -449,22 +448,43 @@ def from_datasets( result_records = defaultdict(dict) for dataset in datasets: - client = dataset.client - query = dataset.query(spec_name) - - for entry in dataset.data.records.values(): - if not ( - (entry.name in query) - and (query[entry.name].status.value.upper() == "COMPLETE") - ): + client = dataset._client + + # Fetch all entries for use later. These get stored internally + # in the dataset class + dataset.fetch_entries() + + if spec_name not in dataset.specifications: + raise KeyError( + f"The {dataset.name} dataset does not contain a '{spec_name}' compute specification" + ) + + for entry_name, spec_name, record in dataset.iterate_records( + specification_names=spec_name, status=RecordStatusEnum.complete + ): + entry = dataset.get_entry(entry_name) + molecule = entry.initial_molecule + + cmiles = ( + molecule.identifiers.canonical_isomeric_explicit_hydrogen_mapped_smiles + ) + if not cmiles: + cmiles = molecule.extras.get( + "canonical_isomeric_explicit_hydrogen_mapped_smiles" + ) + if not cmiles: + cmiles = entry.attributes[ + "canonical_isomeric_explicit_hydrogen_mapped_smiles" + ] + if not cmiles: + print(f"MISSING CMILES! entry = {entry_name}") continue + inchi_key = entry.attributes.get("fixed_hydrogen_inchi_key") if inchi_key is None: try: mol = Molecule.from_mapped_smiles( - entry.attributes[ - "canonical_isomeric_explicit_hydrogen_mapped_smiles" - ], + cmiles, allow_undefined_stereo=True, ) except ValueError: @@ -474,16 +494,10 @@ def from_datasets( ) continue inchi_key = mol.to_inchikey(fixed_hydrogens=True) - - result_records[client.address][ - query[entry.name].id - ] = OptimizationResult( - record_id=query[entry.name].id, - cmiles=entry.attributes[ - "canonical_isomeric_explicit_hydrogen_mapped_smiles" - ], - inchi_key=inchi_key, + opt_rec = OptimizationResult( + record_id=record.id, cmiles=cmiles, inchi_key=inchi_key ) + result_records[client.address][record.id] = opt_rec return cls( entries={ @@ -495,17 +509,17 @@ def from_datasets( @classmethod def from_server( cls, - client: qcportal.FractalClient, + client: qcportal.PortalClient, datasets: Union[str, Iterable[str]], spec_name: str = "default", - ) -> "OptimizationResultCollection": + ) -> OptimizationResultCollection: if isinstance(datasets, str): datasets = [datasets] # noinspection PyTypeChecker return cls.from_datasets( [ - client.get_collection("OptimizationDataset", dataset_name) + client.get_dataset("Optimization", dataset_name) for dataset_name in datasets ], spec_name, @@ -519,29 +533,56 @@ def to_records(self) -> List[Tuple[OptimizationRecord, Molecule]]: record. """ - records_and_molecules = [ - result - for client_address, entries in self.entries.items() - for result in cached_query_optimization_results(client_address, entries) - ] + records_and_molecules = [] + + for client_address, results in self.entries.items(): + client = PortalClient(client_address) - records, _ = zip(*records_and_molecules) + rec_ids = [result.record_id for result in results] + # Do one big request to save time + opt_records = client.get_optimizations( + rec_ids, include=["initial_molecule"] + ) + # Sort out which records from the request line up with which results + opt_rec_id_to_result = dict() + for result in results: + opt_record_found = False + for opt_record in opt_records: + if result.record_id == opt_record.id: + opt_rec_id_to_result[result.record_id] = result + opt_record_found = True + break + assert ( + opt_record_found + ), "didn't find a corresponding record for a result" + + try: + molecule: Molecule = Molecule.from_mapped_smiles( + result.cmiles, allow_undefined_stereo=True + ) + except ValueError: + warnings.warn( + f"Skipping record with ID {opt_record.id} because it has an invalid CMILES {result.cmiles}", + UserWarning, + ) + continue + molecule.add_conformer( + numpy.array(opt_record.final_molecule.geometry, float).reshape( + -1, 3 + ) + * unit.bohr + ) - self._validate_record_types(records, OptimizationRecord) + records_and_molecules.append((opt_record, molecule)) return records_and_molecules - def to_basic_result_collection( - self, driver: Optional[QueryStr] = None - ) -> BasicResultCollection: + def to_basic_result_collection(self, driver) -> BasicResultCollection: """Returns a basic results collection which references results records which were created from the *final* structure of one of the optimizations in this collection, and used the same program, method, and basis as the parent optimization record. - Args: - driver: Optionally specify the driver to filter by. - Returns: The results collection referencing records created from the final optimized structures referenced by this collection. @@ -549,52 +590,36 @@ def to_basic_result_collection( records_and_molecules = self.to_records() - final_molecule_ids = defaultdict(lambda: defaultdict(list)) - final_molecules = defaultdict(dict) + result_records = defaultdict(list) for record, molecule in records_and_molecules: - spec = ( - record.qc_spec.program, - record.qc_spec.method, - record.qc_spec.basis, - record.qc_spec.keywords, - ) - - final_molecule_ids[record.client.address][spec].append( - record.final_molecule + result_records[record._client.address].append( + (record.final_molecule_id, molecule) ) - final_molecules[record.client.address][record.final_molecule] = molecule result_entries = defaultdict(list) - for client_address in final_molecule_ids: - client = cached_fractal_client(client_address) - - result_records = [ - record - for ( - program, - method, - basis, - keywords, - ), molecules_ids in final_molecule_ids[client_address].items() - for batch_ids in batched_indices(molecules_ids, client.query_limit) - for record in client.query_results( - molecule=batch_ids, - driver=driver, - program=program, - method=method, - basis=basis, - keywords=keywords, - ) - ] - - for record in result_records: - molecule = final_molecules[client_address][record.molecule] + for client_address in result_records: + client = PortalClient(client_address) + + # Batch all the queries into one big request here + mol_ids = [i[0] for i in result_records[client_address]] + sp_records = client.query_singlepoints(molecule_id=mol_ids, driver=driver) + # Then sort out which return value from the query lines up with which record + mol_id_2_rec_id = dict([(spr.molecule_id, spr.id) for spr in sp_records]) + + for molecule_id, molecule in result_records[client_address]: + try: + record_id = mol_id_2_rec_id[molecule_id] + except KeyError: + warnings.warn( + f"No singlepoint record found for {driver=} and {molecule_id=}. Skipping." + ) + continue result_entries[client_address].append( BasicResult( - record_id=record.id, + record_id=record_id, cmiles=molecule.to_smiles( isomeric=True, explicit_hydrogens=True, mapped=True ), @@ -609,9 +634,9 @@ def create_basic_dataset( dataset_name: str, description: str, tagline: str, - driver: DriverEnum, + driver: SinglepointDriver, metadata: Optional[Metadata] = None, - qc_specs: Optional[List[QCSpec]] = None, + qc_specifications: Optional[List[QCSpec]] = None, ) -> BasicDataset: """Create a basic dataset from the results of the current dataset. @@ -625,14 +650,16 @@ def create_basic_dataset( description: The description that should be given to the new dataset. driver: The driver to be used on the basic dataset. metadata: The metadata for the new dataset. - qc_specs: The QC specifications to be used on the new dataset. If no value + qc_specifications: The QC specifications to be used on the new dataset. If no value is provided, the default OpenFF QCSpec will be added. Returns: The created basic dataset. """ - records_by_cmiles = defaultdict(list) + records_by_cmiles: Dict[ + str, List[Tuple[OptimizationRecord, Molecule]] + ] = defaultdict(list) for record, molecule in self.to_records(): records_by_cmiles[ @@ -646,8 +673,11 @@ def create_basic_dataset( driver=driver, metadata={} if metadata is None else metadata, qc_specifications={"default": QCSpec()} - if qc_specs is None - else {qc_spec.spec_name: qc_spec for qc_spec in qc_specs}, + if qc_specifications is None + else { + qc_specification.spec_name: qc_specification + for qc_specification in qc_specifications + }, ) for records in records_by_cmiles.values(): @@ -661,7 +691,7 @@ def create_basic_dataset( molecule=base_molecule, attributes=MoleculeAttributes.from_openff_molecule(base_molecule), extras=base_record.extras, - keywords=base_record.keywords, + keywords=base_record.specification.keywords, ) return dataset @@ -689,44 +719,52 @@ class TorsionDriveResultCollection(_BaseResultCollection): @classmethod def from_datasets( cls, - datasets: Union[TorsionDriveDataset, Iterable[TorsionDriveDataset]], + datasets: Union[TorsiondriveDataset, Iterable[TorsiondriveDataset]], spec_name: str = "default", ) -> "TorsionDriveResultCollection": - if isinstance(datasets, QCCollection): + if isinstance(datasets, QCPDataset): datasets = [datasets] - if not all(isinstance(dataset, TorsionDriveDataset) for dataset in datasets): + if not all(isinstance(dataset, TorsiondriveDataset) for dataset in datasets): raise TypeError( "A ``TorsionDriveResultCollection`` can only be created from " - "``TorsionDriveDataset`` objects." + "``TorsiondriveDataset`` objects." ) result_records = defaultdict(dict) for dataset in datasets: - client = dataset.client - query = dataset.query(spec_name) - - result_records[client.address].update( - { - query[entry.name].id: TorsionDriveResult( - record_id=query[entry.name].id, - cmiles=entry.attributes[ - "canonical_isomeric_explicit_hydrogen_mapped_smiles" - ], - inchi_key=entry.attributes.get("fixed_hydrogen_inchi_key") - or Molecule.from_mapped_smiles( - entry.attributes[ - "canonical_isomeric_explicit_hydrogen_mapped_smiles" - ], - allow_undefined_stereo=True, - ).to_inchikey(fixed_hydrogens=True), + client = dataset._client + + # Fetch all entries for use later. These get stored internally + # in the dataset class + dataset.fetch_entries() + + if spec_name not in dataset.specifications: + raise KeyError( + f"The {dataset.name} dataset does not contain a '{spec_name}' compute specification" + ) + + for entry_name, spec_name, record in dataset.iterate_records( + specification_names=spec_name, status=RecordStatusEnum.complete + ): + entry = dataset.get_entry(entry_name) + + cmiles = entry.attributes[ + "canonical_isomeric_explicit_hydrogen_mapped_smiles" + ] + inchi_key = entry.attributes.get("fixed_hydrogen_inchi_key") + + if inchi_key is None: + tmp_mol = Molecule.from_mapped_smiles( + cmiles, allow_undefined_stereo=True ) - for entry in dataset.data.records.values() - if entry.name in query - and query[entry.name].status.value.upper() == "COMPLETE" - } - ) + inchi_key = tmp_mol.to_inchikey(fixed_hydrogens=True) + + td_rec = TorsionDriveResult( + record_id=record.id, cmiles=cmiles, inchi_key=inchi_key + ) + result_records[client.address][record.id] = td_rec return cls( entries={ @@ -738,7 +776,7 @@ def from_datasets( @classmethod def from_server( cls, - client: qcportal.FractalClient, + client: qcportal.PortalClient, datasets: Union[str, Iterable[str]], spec_name: str = "default", ) -> "TorsionDriveResultCollection": @@ -748,13 +786,13 @@ def from_server( # noinspection PyTypeChecker return cls.from_datasets( [ - client.get_collection("TorsionDriveDataset", dataset_name) + client.get_dataset("Torsiondrive", dataset_name) for dataset_name in datasets ], spec_name, ) - def to_records(self) -> List[Tuple[TorsionDriveRecord, Molecule]]: + def to_records(self) -> List[Tuple[TorsiondriveRecord, Molecule]]: """Returns the native QCPortal record objects for each of the records referenced in this collection along with a corresponding OpenFF molecule object. @@ -762,15 +800,44 @@ def to_records(self) -> List[Tuple[TorsionDriveRecord, Molecule]]: record. """ - records_and_molecules = [ - result - for client_address, entries in self.entries.items() - for result in cached_query_torsion_drive_results(client_address, entries) - ] + records_and_molecules = [] + + for client_address, records in self.entries.items(): + client = PortalClient(client_address) + + for record in records: + rec = client.get_torsiondrives(record.record_id) + + # OpenFF molecule + try: + molecule: Molecule = Molecule.from_mapped_smiles( + record.cmiles, allow_undefined_stereo=True + ) + except ValueError: + warnings.warn( + f"Skipping record with ID {rec.id} because it has an invalid CMILES {record.cmiles}", + UserWarning, + ) + continue + + # Map of torsion drive keys to minimum optimization + qc_grid_molecules = [ + (k, v.final_molecule) for k, v in rec.minimum_optimizations.items() + ] + + # order the ids so the conformers follow the torsiondrive scan range + # x[0] is the torsiondrive key, ie Tuple[float] + # We can sort by the whole tuple (although there should only be one value) + qc_grid_molecules.sort(key=lambda x: x[0]) + + molecule._conformers = [ + numpy.array(qc_molecule.geometry, float).reshape(-1, 3) * unit.bohr + for _, qc_molecule in qc_grid_molecules + ] - records, _ = zip(*records_and_molecules) + molecule.properties["grid_ids"] = [x[0] for x in qc_grid_molecules] - self._validate_record_types(records, TorsionDriveRecord) + records_and_molecules.append((rec, molecule)) return records_and_molecules @@ -835,7 +902,7 @@ def smirnoff_coverage( records_and_molecules = self.to_records() molecules = [ - (molecule, tuple(record.keywords.dihedrals[0])) + (molecule, tuple(record.specification.keywords.dihedrals[0])) for record, molecule in records_and_molecules ] diff --git a/openff/qcsubmit/tests/conftest.py b/openff/qcsubmit/tests/conftest.py index e2810db3..94356f07 100644 --- a/openff/qcsubmit/tests/conftest.py +++ b/openff/qcsubmit/tests/conftest.py @@ -1,8 +1,7 @@ import pytest from openff.toolkit.topology import Molecule -from qcportal import FractalClient +from qcportal import PortalClient -from openff.qcsubmit.results.caching import clear_results_caches from openff.qcsubmit.utils import get_data @@ -10,12 +9,7 @@ def public_client(): """Setup a new connection to the public qcarchive client.""" - return FractalClient() - - -@pytest.fixture(scope="function", autouse=True) -def clear_results_caches_before_tests(): - clear_results_caches() + return PortalClient("https://api.qcarchive.molssi.org:443/") @pytest.fixture() diff --git a/openff/qcsubmit/tests/results/__init__.py b/openff/qcsubmit/tests/results/__init__.py index 0dddeb63..8b97bc2d 100644 --- a/openff/qcsubmit/tests/results/__init__.py +++ b/openff/qcsubmit/tests/results/__init__.py @@ -1,20 +1,16 @@ import copy +import datetime import numpy from openff.toolkit.topology import Molecule from openff.units import unit from pydantic import BaseModel from qcelemental.models import DriverEnum -from qcportal.models import ( - ObjectId, - OptimizationRecord, - OptimizationSpecification, - QCSpecification, - ResultRecord, - TorsionDriveRecord, -) -from qcportal.models.records import RecordStatusEnum -from qcportal.models.torsiondrive import TDKeywords +from qcelemental.models.procedures import TDKeywords +from qcportal.optimization import OptimizationRecord, OptimizationSpecification +from qcportal.record_models import RecordStatusEnum +from qcportal.singlepoint import QCSpecification, SinglepointRecord +from qcportal.torsiondrive import TorsiondriveRecord, TorsiondriveSpecification from openff.qcsubmit.results import ( BasicResult, @@ -27,7 +23,7 @@ from openff.qcsubmit.results.results import _BaseResult -class _FractalClient(BaseModel): +class _PortalClient(BaseModel): address: str @@ -48,7 +44,7 @@ def mock_basic_result_collection(molecules, monkeypatch) -> BasicResultCollectio entries={ address: [ BasicResult( - record_id=ObjectId(str(i + 1)), + record_id=i + 1, cmiles=molecule.to_smiles(mapped=True), inchi_key=molecule.to_inchikey(fixed_hydrogens=True), ) @@ -63,15 +59,21 @@ def mock_basic_result_collection(molecules, monkeypatch) -> BasicResultCollectio "to_records", lambda self: [ ( - ResultRecord( + SinglepointRecord( id=entry.record_id, - program="psi4", - driver=DriverEnum.gradient, - method="scf", - basis="sto-3g", - molecule=entry.record_id, + specification=QCSpecification( + program="psi4", + driver=DriverEnum.gradient, + method="scf", + basis="sto-3g", + ), + molecule_id=entry.record_id, + is_service=False, + created_on=datetime.datetime(2022, 4, 21, 0, 0, 0), + modified_on=datetime.datetime(2022, 4, 21, 0, 0, 0), + # compute_history=list(), status=RecordStatusEnum.complete, - client=_FractalClient(address=address), + client=_PortalClient(address=address), ), molecules[address][int(entry.record_id) - 1], ) @@ -90,7 +92,7 @@ def mock_optimization_result_collection( entries={ address: [ OptimizationResult( - record_id=ObjectId(str(i + 1)), + record_id=i + 1, cmiles=molecule.to_smiles(mapped=True), inchi_key=molecule.to_inchikey(fixed_hydrogens=True), ) @@ -105,20 +107,30 @@ def mock_optimization_result_collection( "to_records", lambda self: [ ( + # OptimizationRecord.construct( + # OptimizationRecord.construct( OptimizationRecord( - id=entry.record_id, - program="psi4", - qc_spec=QCSpecification( - driver=DriverEnum.gradient, - method="scf", - basis="sto-3g", - program="psi4", + # OptimizationRecord( + specification=OptimizationSpecification( + program="geometric", + qc_specification=QCSpecification( + driver=DriverEnum.gradient, + method="scf", + basis="sto-3g", + program="psi4", + ), ), - initial_molecule=ObjectId(entry.record_id), - final_molecule=ObjectId(entry.record_id), + id=entry.record_id, + initial_molecule_id=entry.record_id, + final_molecule_id=entry.record_id, status=RecordStatusEnum.complete, energies=[numpy.random.random()], - client=_FractalClient(address=address), + is_service=False, + created_on=datetime.datetime(2022, 4, 21, 0, 0, 0), + modified_on=datetime.datetime(2022, 4, 21, 0, 0, 0), + # compute_history=list(), + # ), + client=_PortalClient(address=address), ), molecules[address][int(entry.record_id) - 1], ) @@ -137,7 +149,7 @@ def mock_torsion_drive_result_collection( entries={ address: [ TorsionDriveResult( - record_id=ObjectId(str(i + 1)), + record_id=i + 1, cmiles=molecule.to_smiles(mapped=True), inchi_key=molecule.to_inchikey(fixed_hydrogens=True), ) @@ -152,29 +164,33 @@ def mock_torsion_drive_result_collection( "to_records", lambda self: [ ( - TorsionDriveRecord( + TorsiondriveRecord( id=entry.record_id, - qc_spec=QCSpecification( - driver=DriverEnum.gradient, - method="scf", - basis="sto-3g", - program="psi4", - ), - optimization_spec=OptimizationSpecification( - program="geometric", keywords={} + specification=TorsiondriveSpecification( + program="torsiondrive", + keywords=TDKeywords(dihedrals=[], grid_spacing=[]), + optimization_specification=OptimizationSpecification( + program="geometric", + keywords={}, + qc_specification=QCSpecification( + driver=DriverEnum.gradient, + method="scf", + basis="sto-3g", + program="psi4", + ), + ), ), - initial_molecule=[ - ObjectId(i + 1) + initial_molecules_ids_=[ + i + 1 for i in range( molecules[address][int(entry.record_id) - 1].n_conformers ) ], status=RecordStatusEnum.complete, - client=_FractalClient(address=address), - keywords=TDKeywords(dihedrals=[], grid_spacing=[]), - final_energy_dict={}, - optimization_history={}, - minimum_positions={}, + client=_PortalClient(address=address), + is_service=True, + created_on=datetime.datetime(2022, 4, 21, 0, 0, 0), + modified_on=datetime.datetime(2022, 4, 21, 0, 0, 0), ), molecules[address][int(entry.record_id) - 1], ) @@ -195,7 +211,7 @@ def get_molecules(self): return return_value monkeypatch.setattr( - TorsionDriveRecord, "get_final_molecules", lambda self: get_molecules(self) + TorsiondriveRecord, "minimum_optimizations", lambda self: get_molecules(self) ) return collection diff --git a/openff/qcsubmit/tests/results/conftest.py b/openff/qcsubmit/tests/results/conftest.py index 1f0d80d4..b69684d2 100644 --- a/openff/qcsubmit/tests/results/conftest.py +++ b/openff/qcsubmit/tests/results/conftest.py @@ -3,10 +3,10 @@ import pytest from openff.toolkit.topology import Molecule from openff.units import unit -from qcportal import FractalClient -from qcportal.collections import OptimizationDataset -from qcportal.collections.optimization_dataset import OptEntry -from qcportal.models.records import OptimizationRecord +from qcportal import PortalClient +from qcportal.optimization import OptimizationDataset +from qcportal.optimization import OptimizationDatasetEntry as OptEntry +from qcportal.optimization import OptimizationRecord from openff.qcsubmit.results import ( BasicResultCollection, @@ -124,7 +124,7 @@ def optimization_result_collection(monkeypatch) -> OptimizationResultCollection: def optimization_result_collection_duplicates( monkeypatch, ) -> OptimizationResultCollection: - """Create a collection with duplicate enetries accross different addresses which can be reduced to a single entry.""" + """Create a collection with duplicate entries accross different addresses which can be reduced to a single entry.""" smiles = { "http://localhost:442": [_smiles_to_molecule(smiles="CCCO")], @@ -190,7 +190,7 @@ def torsion_drive_result_collection(monkeypatch) -> TorsionDriveResultCollection @pytest.fixture() def optimization_dataset_invalid_cmiles(monkeypatch, fractal_compute_server): """Creates a mocked qcportal optimization dataset with one normal and one invalid cmiles record.""" - client = FractalClient(fractal_compute_server) + client = PortalClient(fractal_compute_server) # Fake the records in the dataset with missing data data = { "GNT-00284-0": OptEntry( diff --git a/openff/qcsubmit/tests/results/test_caching.py b/openff/qcsubmit/tests/results/test_caching.py deleted file mode 100644 index 3cfcc27b..00000000 --- a/openff/qcsubmit/tests/results/test_caching.py +++ /dev/null @@ -1,171 +0,0 @@ -import json - -import numpy -import pytest -import requests_mock -from openff.toolkit.topology import Molecule -from openff.units import unit -from qcportal.models import ObjectId, OptimizationRecord, ResultRecord - -from openff.qcsubmit.results import BasicResult, OptimizationResult, TorsionDriveResult -from openff.qcsubmit.results.caching import ( - _grid_id_cache, - _molecule_cache, - _record_cache, - batched_indices, - cached_fractal_client, - cached_query_basic_results, - cached_query_molecules, - cached_query_optimization_results, - cached_query_procedures, - cached_query_torsion_drive_results, -) - - -def test_batched_indices(): - assert batched_indices([1, 2, 3, 4], 3) == [[1, 2, 3], [4]] - - -def test_cached_fractal_client_bad_address(): - with pytest.raises(ConnectionRefusedError): - cached_fractal_client("http://localhost:1234/") - - -def test_cached_fractal_client_snowflake(): - from qcfractal import FractalSnowflake - - with FractalSnowflake(start_server=False) as snowflake: - client = cached_fractal_client(snowflake.client().address) - assert client is not None - - -def test_cached_query_procedures(public_client): - assert len(_record_cache) == 0 - - record_ids = ["32651863", "32651864"] - - records = cached_query_procedures(public_client.address, record_ids) - - assert len(records) == 2 - assert {record.id for record in records} == {*record_ids} - - assert len(_record_cache) == 2 - - # The request mocker would raise an exception if the client tries to reach out - # to the server. - with requests_mock.Mocker(): - cached_query_procedures(public_client.address, record_ids) - - -def test_cached_query_molecule(public_client): - assert len(_molecule_cache) == 0 - - molecule_ids = ["25696236", "25696152"] - - molecules = cached_query_molecules(public_client.address, molecule_ids) - - assert len(molecules) == 2 - assert {molecule.id for molecule in molecules} == {*molecule_ids} - - assert len(_molecule_cache) == 2 - - # The request mocker would raise an exception if the client tries to reach out - # to the server. - with requests_mock.Mocker(): - cached_query_molecules(public_client.address, molecule_ids) - - -@pytest.mark.parametrize( - "result, query_function", - [ - ( - BasicResult( - record_id=ObjectId("32651863"), - cmiles="[H:3][C:1]([H:4])([H:5])[O:2][H:6]", - inchi_key="", - ), - cached_query_basic_results, - ), - ( - OptimizationResult( - record_id=ObjectId("25724668"), - cmiles="[C:1]([H:2])([H:3])([H:4])[H:5]", - inchi_key="", - ), - cached_query_optimization_results, - ), - ], -) -def test_record_to_molecule(result, query_function, public_client): - expected_molecule = Molecule.from_mapped_smiles(result.cmiles) - - records = query_function(public_client.address, [result]) - assert len(records) == 1 - - record, molecule = records[0] - - assert molecule.n_conformers == 1 - - if isinstance(record, ResultRecord): - expected_qc_molecule = record.get_molecule() - elif isinstance(record, OptimizationRecord): - expected_qc_molecule = record.get_final_molecule() - else: - raise RuntimeError() - - assert numpy.allclose( - molecule.conformers[0].m_as(unit.bohr), - expected_qc_molecule.geometry.reshape((molecule.n_atoms, 3)), - ) - - are_isomorphic, _ = Molecule.are_isomorphic(molecule, expected_molecule) - assert are_isomorphic - - # The request mocker would raise an exception if the client tries to reach out - # to the server. - with requests_mock.Mocker(): - query_function(public_client.address, [result]) - - -def test_cached_query_torsion_drive_results(public_client): - assert len(_grid_id_cache) == 0 - - result = TorsionDriveResult( - record_id=ObjectId("36633243"), - cmiles="[H:6][N:5]([H:7])[C:3](=[O:4])[C:1]#[N:2]", - inchi_key="", - ) - - expected_molecule = Molecule.from_mapped_smiles(result.cmiles) - - records = cached_query_torsion_drive_results(public_client.address, [result]) - assert len(records) == 1 - - record, molecule = records[0] - - assert molecule.n_conformers == 24 - - assert "grid_ids" in molecule.properties - - expected_qc_molecules = { - json.dumps(grid_id): expected_qc_molecule - for grid_id, expected_qc_molecule in record.get_final_molecules().items() - } - - for grid_id, conformer in zip(molecule.properties["grid_ids"], molecule.conformers): - assert numpy.allclose( - conformer.m_as(unit.bohr), - expected_qc_molecules[grid_id].geometry.reshape((molecule.n_atoms, 3)), - ) - - assert len(molecule.properties["grid_ids"]) == 24 - - are_isomorphic, _ = Molecule.are_isomorphic(molecule, expected_molecule) - assert are_isomorphic - - assert len(_grid_id_cache) == 24 - - # The request mocker would raise an exception if the client tries to reach out - # to the server. - with requests_mock.Mocker(): - cached_query_torsion_drive_results(public_client.address, [result]) diff --git a/openff/qcsubmit/tests/results/test_filters.py b/openff/qcsubmit/tests/results/test_filters.py index c1955c33..91f36f31 100644 --- a/openff/qcsubmit/tests/results/test_filters.py +++ b/openff/qcsubmit/tests/results/test_filters.py @@ -1,3 +1,4 @@ +import datetime import logging import numpy @@ -6,8 +7,7 @@ from openff.units import unit from pydantic import ValidationError from qcelemental.models import DriverEnum -from qcportal.models import ObjectId, ResultRecord -from qcportal.models.records import RecordStatusEnum +from qcportal.singlepoint import QCSpecification from openff.qcsubmit.results import ( BasicResult, @@ -25,13 +25,15 @@ MinimumConformersFilter, RecordStatusFilter, ResultFilter, - ResultRecordFilter, + SinglepointRecordFilter, SMARTSFilter, SMILESFilter, UnperceivableStereoFilter, ) from openff.qcsubmit.tests.results import mock_optimization_result_collection +from . import RecordStatusEnum, SinglepointRecord + def test_apply_filter(basic_result_collection, caplog): class DummyFilter(ResultFilter): @@ -57,7 +59,8 @@ def _apply(self, result_collection): def test_apply_cmiles_filter(basic_result_collection): class DummyFilter(CMILESResultFilter): def _filter_function(self, result) -> bool: - return result.record_id == "1" + # 1/0 + return result.record_id == 1 filtered_collection = DummyFilter().apply(basic_result_collection) @@ -68,13 +71,13 @@ def _filter_function(self, result) -> bool: assert address in filtered_collection.entries assert len(filtered_collection.entries[address]) == 1 - assert filtered_collection.entries[address][0].record_id == "1" + assert filtered_collection.entries[address][0].record_id == 1 def test_apply_record_filter(basic_result_collection): - class DummyFilter(ResultRecordFilter): + class DummyFilter(SinglepointRecordFilter): def _filter_function(self, result, record, molecule) -> bool: - return record.client.address == "http://localhost:442" + return record._client.address == "http://localhost:442" filtered_collection = DummyFilter().apply(basic_result_collection) @@ -102,21 +105,21 @@ def test_charge_filter_mutual_inputs(): @pytest.mark.parametrize( "result_filter, expected_ids", [ - (SMILESFilter(smiles_to_include=["CCO"]), {"http://localhost:442": {"2", "3"}}), + (SMILESFilter(smiles_to_include=["CCO"]), {"http://localhost:442": {2, 3}}), ( SMILESFilter(smiles_to_exclude=["CCO"]), { - "http://localhost:442": {"1", "4"}, - "http://localhost:443": {"1", "2", "3", "4"}, + "http://localhost:442": {1, 4}, + "http://localhost:443": {1, 2, 3, 4}, }, ), ( SMARTSFilter(smarts_to_include=["[#6]-[#8H1]"]), - {"http://localhost:442": {"1", "2", "3", "4"}}, + {"http://localhost:442": {1, 2, 3, 4}}, ), ( SMARTSFilter(smarts_to_exclude=["[#6]-[#8]"]), - {"http://localhost:443": {"1", "2", "3", "4"}}, + {"http://localhost:443": {1, 2, 3, 4}}, ), ], ) @@ -140,7 +143,7 @@ def test_molecule_filter_tautomers(tautomer_basic_result_collection): assert filtered_collection.n_molecules == 1 assert len(filtered_collection.entries["http://localhost:442"]) == 1 - assert filtered_collection.entries["http://localhost:442"][0].record_id == "2" + assert filtered_collection.entries["http://localhost:442"][0].record_id == 2 @pytest.mark.parametrize( @@ -148,7 +151,7 @@ def test_molecule_filter_tautomers(tautomer_basic_result_collection): [ ( HydrogenBondFilter(method="baker-hubbard"), - {"http://localhost:443": {"1"}}, + {"http://localhost:443": {1}}, ), ], ) @@ -170,7 +173,7 @@ def test_basic_record_filter_apply( [ ( HydrogenBondFilter(method="baker-hubbard"), - {"http://localhost:442": {"1", "2", "3", "4"}}, + {"http://localhost:442": {1, 2, 3, 4}}, ), ], ) @@ -190,7 +193,7 @@ def test_optimization_record_filter_apply( @pytest.mark.parametrize( "result_filter, expected_ids", [ - (HydrogenBondFilter(method="baker-hubbard"), {"http://localhost:443": {"1"}}), + (HydrogenBondFilter(method="baker-hubbard"), {"http://localhost:443": {1}}), ], ) def test_torsion_drive_record_filter_apply( @@ -208,18 +211,21 @@ def test_torsion_drive_record_filter_apply( def test_connectivity_filter(): result = BasicResult( - record_id=ObjectId("1"), + record_id=1, cmiles="[Cl:1][Cl:2]", inchi_key="KZBUYRJDOAKODT-UHFFFAOYSA-N", ) - record = ResultRecord( - id=ObjectId("1"), - program="psi4", - driver=DriverEnum.gradient, - method="scf", - basis="sto-3g", - molecule=ObjectId("1"), + record = SinglepointRecord( + id=1, + specification=QCSpecification( + program="psi4", driver=DriverEnum.gradient, method="scf", basis="sto-3g" + ), + created_on=datetime.datetime(2022, 4, 21, 0, 0, 0), + modified_on=datetime.datetime(2022, 4, 21, 0, 0, 0), + molecule_id=1, status=RecordStatusEnum.complete, + is_service=False + # client=_PortalClient(address=address) ) connectivity_filter = ConnectivityFilter() @@ -238,26 +244,31 @@ def test_connectivity_filter(): def test_record_status_filter(): - record = ResultRecord( - id=ObjectId("1"), - program="psi4", - driver=DriverEnum.gradient, - method="scf", - basis="sto-3g", - molecule=ObjectId("1"), + record = SinglepointRecord( + id=1, + specification=QCSpecification( + program="psi4", driver=DriverEnum.gradient, method="scf", basis="sto-3g" + ), + created_on=datetime.datetime(2022, 4, 21, 0, 0, 0), + modified_on=datetime.datetime(2022, 4, 21, 0, 0, 0), + molecule_id=1, status=RecordStatusEnum.complete, + is_service=False, ) status_filter = RecordStatusFilter(status=RecordStatusEnum.complete) assert status_filter._filter_function(None, record, None) is True - status_filter = RecordStatusFilter(status=RecordStatusEnum.incomplete) + status_filter = RecordStatusFilter(status=RecordStatusEnum.waiting) + assert status_filter._filter_function(None, record, None) is False + + status_filter = RecordStatusFilter(status=RecordStatusEnum.running) assert status_filter._filter_function(None, record, None) is False def test_charge_filter(): record = BasicResult( - record_id=ObjectId("1"), + record_id=1, cmiles="[N+:1](=[O:2])([O-:3])[O-:4]", inchi_key="NHNBFGGVMKEFGY-UHFFFAOYSA-N", ) @@ -320,13 +331,13 @@ def test_min_conformers_filter( ("max_conformers, rmsd_tolerance, heavy_atoms_only, expected_record_ids"), [ # max_conformers - (1, 0.1, False, {"1"}), - (2, 0.1, False, {"1", "3"}), - (3, 0.1, False, {"1", "2", "3"}), + (1, 0.1, False, {1}), + (2, 0.1, False, {1, 3}), + (3, 0.1, False, {1, 2, 3}), # rmsd_tolerance - (3, 0.75, False, {"1", "3"}), + (3, 0.75, False, {1, 3}), # heavy_atoms_only - (1, 0.1, True, {"1"}), + (1, 0.1, True, {1}), ], ) def test_rmsd_conformer_filter( @@ -515,7 +526,7 @@ def test_unperceivable_stereo_filter(toolkits, n_expected, public_client): entries={ "https://api.qcarchive.molssi.org:443/": [ OptimizationResult( - record_id=ObjectId("19095884"), + record_id=19095884, cmiles=( "[H:37][c:1]1[c:3]([c:8]([c:6]([c:9]([c:4]1[H:40])[S:36]" "(=[O:32])(=[O:33])[N:29]2[C:17]([C:21]([C:18]2([H:53])[H:54])" diff --git a/openff/qcsubmit/tests/results/test_results.py b/openff/qcsubmit/tests/results/test_results.py index 0f1d0536..9af59ad1 100644 --- a/openff/qcsubmit/tests/results/test_results.py +++ b/openff/qcsubmit/tests/results/test_results.py @@ -2,27 +2,18 @@ Test the results packages when collecting from the public qcarchive. """ -import numpy +import datetime + import pytest from openff.toolkit.topology import Molecule from openff.toolkit.typing.engines.smirnoff import ForceField -from openff.units import unit from pydantic import ValidationError -from qcportal import FractalClient -from qcportal.models import Molecule as QCMolecule -from qcportal.models import ( - ObjectId, - OptimizationRecord, - ResultRecord, - TorsionDriveRecord, -) -from qcportal.models.common_models import ( - DriverEnum, - OptimizationSpecification, - QCSpecification, +from qcelemental.models import DriverEnum +from qcportal.torsiondrive import ( + TorsiondriveKeywords, + TorsiondriveRecord, + TorsiondriveSpecification, ) -from qcportal.models.records import RecordStatusEnum -from qcportal.models.torsiondrive import TDKeywords from openff.qcsubmit.common_structures import QCSpec from openff.qcsubmit.exceptions import RecordTypeError @@ -33,13 +24,17 @@ TorsionDriveResultCollection, ) from openff.qcsubmit.results.filters import ResultFilter -from openff.qcsubmit.results.results import ( - OptimizationResult, - TorsionDriveResult, - _BaseResultCollection, -) +from openff.qcsubmit.results.results import TorsionDriveResult, _BaseResultCollection from openff.qcsubmit.tests import does_not_raise +from . import ( + OptimizationRecord, + OptimizationSpecification, + QCSpecification, + RecordStatusEnum, + SinglepointRecord, +) + class MockServerInfo: def dict(self): @@ -54,7 +49,7 @@ def dict(self): def test_base_molecule_property(): record = BasicResult( - record_id=ObjectId("1"), + record_id=1, cmiles="[Cl:2][H:1]", inchi_key="VEXZGXHMUGYJMC-UHFFFAOYSA-N", ) @@ -70,7 +65,7 @@ def test_base_molecule_property(): ( [ BasicResult( - record_id=ObjectId("1"), + record_id=1, cmiles="[He:1]", inchi_key="SWQJXJOGLNCZEY-UHFFFAOYSA-N", ) @@ -80,7 +75,7 @@ def test_base_molecule_property(): ( [ BasicResult( - record_id=ObjectId("1"), + record_id=1, cmiles="[He:1]", inchi_key="SWQJXJOGLNCZEY-UHFFFAOYSA-N", ) @@ -103,14 +98,14 @@ def test_base_n_results_property(): entries={ "http://localhost:442": [ BasicResult( - record_id=ObjectId("1"), + record_id=1, cmiles="[He:1]", inchi_key="SWQJXJOGLNCZEY-UHFFFAOYSA-N", ) ], "http://localhost:443": [ BasicResult( - record_id=ObjectId("1"), + record_id=1, cmiles="[He:1]", inchi_key="SWQJXJOGLNCZEY-UHFFFAOYSA-N", ) @@ -126,19 +121,19 @@ def test_base_n_molecules_property(): entries={ "http://localhost:442": [ BasicResult( - record_id=ObjectId("1"), + record_id=1, cmiles="[He:1]", inchi_key="SWQJXJOGLNCZEY-UHFFFAOYSA-N", ) ], "http://localhost:443": [ BasicResult( - record_id=ObjectId("1"), + record_id=1, cmiles="[He:1]", inchi_key="SWQJXJOGLNCZEY-UHFFFAOYSA-N", ), BasicResult( - record_id=ObjectId("2"), + record_id=2, cmiles="[Cl:1][Cl:2]", inchi_key="KZBUYRJDOAKODT-UHFFFAOYSA-N", ), @@ -151,25 +146,42 @@ def test_base_n_molecules_property(): def test_base_validate_record_types(): records = [ - ResultRecord( - program="psi4", - driver=DriverEnum.gradient, - method="scf", - basis="sto-3g", - molecule=ObjectId("1"), + SinglepointRecord( + # SinglepointRecord( + specification=QCSpecification( + program="psi4", + driver=DriverEnum.gradient, + method="scf", + basis="sto-3g", + ), + molecule_id=1, status=RecordStatusEnum.complete, + is_service=False, + created_on=datetime.datetime(2022, 4, 21, 0, 0, 0), + modified_on=datetime.datetime(2022, 4, 21, 0, 0, 0), + id=1, ), OptimizationRecord( - program="psi4", - qc_spec=QCSpecification( - driver=DriverEnum.gradient, method="scf", basis="sto-3g", program="psi4" + # OptimizationRecord( + specification=OptimizationSpecification( + program="geometric", + qc_specification=QCSpecification( + driver=DriverEnum.gradient, + method="scf", + basis="sto-3g", + program="psi4", + ), ), - initial_molecule=ObjectId("1"), + initial_molecule_id=1, status=RecordStatusEnum.complete, + is_service=False, + created_on=datetime.datetime(2022, 4, 21, 0, 0, 0), + modified_on=datetime.datetime(2022, 4, 21, 0, 0, 0), + id=1, ), ] - _BaseResultCollection._validate_record_types(records[:1], ResultRecord) + _BaseResultCollection._validate_record_types(records[:1], SinglepointRecord) _BaseResultCollection._validate_record_types(records[1:], OptimizationRecord) with pytest.raises(RecordTypeError, match="The collection contained a records"): @@ -205,7 +217,7 @@ def test_base_smirnoff_coverage(): entries={ "http://localhost:442": [ TorsionDriveResult( - record_id=ObjectId(str(i + 1)), + record_id=i + 1, cmiles=smiles, inchi_key=Molecule.from_smiles(smiles).to_inchikey(), ) @@ -231,7 +243,8 @@ def test_base_smirnoff_coverage(): ( BasicResultCollection, "OpenFF BCC Refit Study COH v1.0", - "resp-2-vacuum", + # "resp-2-vacuum", + "spec_2", 91, 191, ), @@ -265,113 +278,50 @@ def test_collection_from_server( @pytest.mark.parametrize( - "collection, record", + "collection_name, collection_type, spec_name, expected_n_recs, expected_n_mols", [ + # spec_2 corresponds to "default" while spec_1 is basically "default with pcm". + # In spec_1, one calc has failed, so there's only 190 results, but in spec_2 there are 191. + ("OpenFF BCC Refit Study COH v1.0", BasicResultCollection, "spec_2", 191, 91), ( - BasicResultCollection( - entries={ - "https://api.qcarchive.molssi.org:443/": [ - BasicResult( - record_id=ObjectId("1"), - cmiles="[Cl:1][Cl:2]", - inchi_key="KZBUYRJDOAKODT-UHFFFAOYSA-N", - ) - ] - } - ), - ResultRecord( - id=ObjectId("1"), - program="psi4", - driver=DriverEnum.gradient, - method="scf", - basis="sto-3g", - molecule=ObjectId("1"), - status=RecordStatusEnum.complete, - ), - ), - ( - OptimizationResultCollection( - entries={ - "https://api.qcarchive.molssi.org:443/": [ - OptimizationResult( - record_id=ObjectId("1"), - cmiles="[Cl:1][Cl:2]", - inchi_key="KZBUYRJDOAKODT-UHFFFAOYSA-N", - ) - ] - } - ), - OptimizationRecord( - program="psi4", - id=ObjectId("1"), - qc_spec=QCSpecification( - driver=DriverEnum.gradient, - method="scf", - basis="sto-3g", - program="psi4", - ), - initial_molecule=ObjectId("1"), - status=RecordStatusEnum.complete, - ), + "OpenFF Gen 2 Opt Set 3 Pfizer Discrepancy", + OptimizationResultCollection, + "default", + 197, + 49, ), + # ("OpenFF Protein Capped 3-mer Omega v1.0", TorsionDriveResultCollection, "default", 24, 24), #26 total, 2 failed + # ("OpenFF DANCE 1 eMolecules t142 v1.0", TorsionDriveResultCollection, "default", 20, 20), + # ("OpenFF Gen 2 Torsion Set 6 Supplemental", TorsionDriveResultCollection, "default", 7, 7) + # ("OpenFF Protein Dipeptide 2-D TorsionDrive v1.1", TorsionDriveResultCollection, "default", 5, 5) ( - TorsionDriveResultCollection( - entries={ - "https://api.qcarchive.molssi.org:443/": [ - TorsionDriveResult( - record_id=ObjectId("1"), - cmiles="[Cl:1][Cl:2]", - inchi_key="KZBUYRJDOAKODT-UHFFFAOYSA-N", - ) - ] - } - ), - TorsionDriveRecord( - id=ObjectId("1"), - qc_spec=QCSpecification( - driver=DriverEnum.gradient, - method="scf", - basis="sto-3g", - program="psi4", - ), - optimization_spec=OptimizationSpecification( - program="geometric", keywords={} - ), - initial_molecule=[ObjectId("1")], - status=RecordStatusEnum.complete, - keywords=TDKeywords(dihedrals=[], grid_spacing=[]), - final_energy_dict={}, - optimization_history={}, - minimum_positions={}, - ), - ), + "OpenFF Group1 Torsions 3", + TorsionDriveResultCollection, + "default", + 5, + 5, + ), # 6 total, 1 failed ], ) -def test_to_records(collection, record, monkeypatch): - def mock_query_procedures(*args, **kwargs): - return [record] - - def mock_query_molecules(*args, **kwargs): - molecule: Molecule = Molecule.from_smiles("[Cl:1][Cl:2]") - molecule.add_conformer(numpy.arange(6).reshape((2, 3)) * unit.angstrom) - - qc_molecule = QCMolecule( - **molecule.to_qcschema().dict(exclude={"id"}), id=args[1][0] - ) - - return [qc_molecule] - - monkeypatch.setattr(FractalClient, "query_procedures", mock_query_procedures) - monkeypatch.setattr(FractalClient, "query_molecules", mock_query_molecules) - +def test_to_records( + public_client, + collection_name, + collection_type, + spec_name, + expected_n_recs, + expected_n_mols, +): + collection = collection_type.from_server( + public_client, collection_name, spec_name=spec_name + ) + assert collection.n_molecules == expected_n_mols records_and_molecules = collection.to_records() - assert len(records_and_molecules) == 1 - + assert len(records_and_molecules) == expected_n_recs record, molecule = records_and_molecules[0] assert isinstance(record, record.__class__) - if not isinstance(record, TorsionDriveRecord): + if not isinstance(record, TorsiondriveRecord): assert molecule.n_conformers == 1 @@ -385,7 +335,7 @@ def test_optimization_create_basic_dataset(optimization_result_collection): description="test new optimizationdataset", tagline="new optimization dataset", driver="energy", - qc_specs=[QCSpec(spec_name="some-name", basis="6-31G")], + qc_specifications=[QCSpec(spec_name="some-name", basis="6-31G")], ) assert len(dataset.qc_specifications) == 1 @@ -397,70 +347,15 @@ def test_optimization_create_basic_dataset(optimization_result_collection): assert dataset.n_records == 5 # the collection contains 1 duplicate -def test_optimization_to_basic_result_collection( - optimization_result_collection, monkeypatch -): - def mock_automodel_request(*args, **kwargs): - return MockServerInfo() - - def mock_query_results(*args, **kwargs): - assert "program" in kwargs and kwargs["program"] == "psi4" - assert "method" in kwargs and kwargs["method"] == "scf" - assert "basis" in kwargs and kwargs["basis"] == "sto-3g" - assert "driver" in kwargs and kwargs["driver"] == "hessian" - - return [ - ResultRecord( - id=ObjectId("1"), - program=kwargs["program"], - driver=getattr(DriverEnum, kwargs["driver"]), - method=kwargs["method"], - basis=kwargs["basis"], - molecule=kwargs["molecule"][0], - status=RecordStatusEnum.complete, - ) - ] - - monkeypatch.setattr(FractalClient, "_automodel_request", mock_automodel_request) - monkeypatch.setattr(FractalClient, "query_results", mock_query_results) - +def test_optimization_to_basic_result_collection(public_client): + optimization_result_collection = OptimizationResultCollection.from_server( + public_client, ["OpenFF Gen 2 Opt Set 3 Pfizer Discrepancy"] + ) basic_collection = optimization_result_collection.to_basic_result_collection( "hessian" ) - - assert basic_collection.n_results == 2 - assert basic_collection.n_molecules == 2 - - -# def test_torsion_drive_create_optimization_dataset(public_client): -# """ -# Tast making a new optimization dataset of constrained optimizations from the results of a torsiondrive dataset. -# """ -# -# result = TorsionDriveCollectionResult.from_server(client=public_client, -# spec_name="default", -# dataset_name="TorsionDrive Paper", -# include_trajectory=True, -# final_molecule_only=False, -# subset=["[ch2:3]([ch2:2][oh:4])[oh:1]_12"]) -# # make a new torsiondrive dataset -# new_dataset = result.create_optimization_dataset(dataset_name="new optimization dataset", -# description="a test optimization dataset", -# tagline="a test optimization dataset.") -# -# assert new_dataset.dataset_name == "new optimization dataset" -# assert new_dataset.n_molecules == 1 -# assert new_dataset.n_records == 24 -# dihedrals = set() -# for entry in new_dataset.dataset.values(): -# assert entry.constraints.has_constraints is True -# assert len(entry.constraints.set) == 1 -# dihedrals.add(entry.constraints.set[0].value) -# -# # now sort the dihedrals and make sure they are all present -# dihs = sorted(dihedrals) -# refs = [x for x in range(-165, 195, 15)] -# assert dihs == refs + assert basic_collection.n_results == 197 + assert basic_collection.n_molecules == 49 def test_torsion_smirnoff_coverage(public_client, monkeypatch): @@ -477,7 +372,7 @@ def test_torsion_smirnoff_coverage(public_client, monkeypatch): entries={ "http://localhost:442": [ TorsionDriveResult( - record_id=ObjectId(str(i + 1)), + record_id=i + 1, cmiles=molecule.to_smiles(mapped=True), inchi_key=molecule.to_inchikey(), ) @@ -491,26 +386,33 @@ def test_torsion_smirnoff_coverage(public_client, monkeypatch): "to_records", lambda self: [ ( - TorsionDriveRecord( - id=entry.record_id, - qc_spec=QCSpecification( - driver=DriverEnum.gradient, - method="scf", - basis="sto-3g", - program="psi4", + TorsiondriveRecord( + # TorsiondriveRecord.construct( + specification=TorsiondriveSpecification( + program="torsiondrive", + keywords=TorsiondriveKeywords( + dihedrals=[dihedrals[int(entry.record_id) - 1]], + grid_spacing=[], + ), + optimization_specification=OptimizationSpecification( + program="geometric", + keywords={}, + qc_specification=QCSpecification( + driver=DriverEnum.gradient, + method="scf", + basis="sto-3g", + program="psi4", + ), + ), ), - optimization_spec=OptimizationSpecification( - program="geometric", keywords={} - ), - initial_molecule=[ObjectId(1)], + id=entry.record_id, + initial_molecules_=[], status=RecordStatusEnum.complete, - client=public_client, - keywords=TDKeywords( - dihedrals=[dihedrals[int(entry.record_id) - 1]], grid_spacing=[] - ), - final_energy_dict={}, - optimization_history={}, - minimum_positions={}, + is_service=False, + created_on=datetime.datetime(2022, 4, 21, 0, 0, 0), + modified_on=datetime.datetime(2022, 4, 21, 0, 0, 0), + # compute_history=list(), + # ) ), molecule, ) @@ -527,22 +429,4 @@ def test_torsion_smirnoff_coverage(public_client, monkeypatch): assert {*coverage["Bonds"].values()} == {3} assert {*coverage["Angles"].values()} == {3} - assert {*coverage["ProperTorsions"].values()} == {1, 3} - - -def test_from_datasets_invalid_cmiles(optimization_dataset_invalid_cmiles): - """Test creating results from collections with invalid records.""" - - # this mocked dataset has one valid and one invalid record - with pytest.warns( - UserWarning, match="Skipping entry GNT-00284-0 with invalid CMILES" - ): - result = OptimizationResultCollection.from_datasets( - datasets=[optimization_dataset_invalid_cmiles], spec_name="default" - ) - # make sure the invalid record is dropped - assert result.n_results == 1 - # make sure only record id 2 is present this is the valid record - record = list(result.entries.values())[0][0] - assert record.record_id == "2" diff --git a/openff/qcsubmit/tests/test_datasets.py b/openff/qcsubmit/tests/test_datasets.py index 4f2cfdcf..b6ec5d58 100644 --- a/openff/qcsubmit/tests/test_datasets.py +++ b/openff/qcsubmit/tests/test_datasets.py @@ -98,13 +98,11 @@ def test_load_dataset_obj(dataset): """ Test the dataset util function can load any of the registered datasets """ - new_dataset = load_dataset( - dataset( - dataset_name="Test dataset", - dataset_tagline="XXXXXXXX", - description="XXXXXXXX", - ).dict() + ds = dataset( + dataset_name="Test dataset", dataset_tagline="XXXXXXXX", description="XXXXXXXX" ) + ds_dict = ds.dict() + new_dataset = load_dataset(ds_dict) assert new_dataset.type == dataset.__fields__["type"].default @@ -813,7 +811,11 @@ def test_constraints_are_equal(): @pytest.mark.parametrize( "keywords", - [None, {"keyword-1": True, "keyword-2": 1, "keyword-3": 1.5, "keyword-4": "1.5"}], + [ + None, + dict(), + {"keyword-1": True, "keyword-2": 1, "keyword-3": 1.5, "keyword-4": "1.5"}, + ], ) def test_keywords_detected(keywords): """ @@ -829,13 +831,18 @@ def test_keywords_detected(keywords): ) qc_spec = dataset.qc_specifications["XXXXXXXX"] - assert qc_spec.keywords == keywords - portal_keywords = dataset._get_spec_keywords(qc_spec) + if keywords is None: + expected_keywords = dict() + else: + expected_keywords = keywords + assert qc_spec.keywords == expected_keywords + + portal_keywords = dataset.qc_specifications["XXXXXXXX"].keywords for key, expected_value in {} if keywords is None else keywords.items(): - assert key in portal_keywords.values - assert portal_keywords.values[key] == expected_value + assert key in portal_keywords.keys() + assert portal_keywords[key] == expected_value def test_add_molecule_no_extras(): @@ -878,11 +885,13 @@ def test_add_molecule_from_entry_data(): @pytest.mark.parametrize( "dataset_data", [ + # TODO: Make the first test check for spec name "default" instead of "spec 1" once the QCA dataset specs + # are updated https://github.com/MolSSI/QCFractal/issues/739 pytest.param( ( BasicDataset, "OpenFF Theory Benchmarking Single Point Energies v1.0", - ["default"], + ["spec_1"], ), id="Dataset no metadata", ), @@ -904,14 +913,13 @@ def test_add_molecule_from_entry_data(): ), ], ) -def test_dataset_update(dataset_data): +def test_dataset_update(dataset_data, public_client): """ Make sure the utils function can update elements and pull the correct specs. """ - import qcportal as ptl dataset_type, dataset_name, specs = dataset_data - client = ptl.FractalClient() + client = public_client # set up the dataset dataset = dataset_type( dataset_name=dataset_name, dataset_tagline="XXXXXXXX", description="XXXXXXXX" @@ -2594,13 +2602,12 @@ def test_optimizationdataset_qc_spec(): dataset_tagline="XXXXXXXX", description="XXXXXXXX", ) - qc_spec = dataset.get_qc_spec("default", keyword_id="0") - assert qc_spec.keywords == "0" - tags = ["program", "method", "basis", "driver"] + qc_spec = dataset.qc_specifications["default"] + tags = ["program", "method", "basis"] for tag in tags: assert tag in qc_spec.dict() # make sure the driver was set back to gradient - assert qc_spec.driver == "gradient" + assert dataset.driver == "deferred" def test_torsiondrivedataset_torsion_indices(): @@ -2645,6 +2652,8 @@ def test_dataset_tasks(dataset_type, program): ] dataset.add_molecule(index=index, molecule=molecule, dihedrals=dihedrals) + # TODO: Error here is Actually Hard (TM) - Key change that causes it is + # https://github.com/openforcefield/openff-qcsubmit/pull/195/files#diff-d122874b42b406b6e4e60be5534b58458421a3839c4920c501f03f7914a3ebc2R894 tasks = dataset.to_tasks() # make sure we have a task for every molecule and spec assert len(tasks[program]) == dataset.n_records diff --git a/openff/qcsubmit/tests/test_submissions.py b/openff/qcsubmit/tests/test_submissions.py index 7e9343a8..0ef4a492 100644 --- a/openff/qcsubmit/tests/test_submissions.py +++ b/openff/qcsubmit/tests/test_submissions.py @@ -1,22 +1,26 @@ """ Test submissions to a local qcarchive instance using different compute backends, RDKit, OpenMM, PSI4 -Here we use the qcfractal fractal_compute_server fixture to set up the database. +Here we use the qcfractal snowflake fixture to set up the database. """ import pytest from openff.toolkit.topology import Molecule from qcengine.testing import has_program -from qcportal import FractalClient +from qcportal import PortalClient +from qcportal.record_models import RecordStatusEnum from openff.qcsubmit import workflow_components -from openff.qcsubmit.common_structures import Metadata, MoleculeAttributes, PCMSettings +from openff.qcsubmit.common_structures import MoleculeAttributes, PCMSettings from openff.qcsubmit.constraints import Constraints from openff.qcsubmit.datasets import ( BasicDataset, OptimizationDataset, TorsiondriveDataset, ) +from openff.qcsubmit.datasets.dataset_utils import ( + legacy_qcsubmit_ds_type_to_next_qcf_ds_type, +) from openff.qcsubmit.exceptions import ( DatasetInputError, MissingBasisCoverageError, @@ -27,9 +31,94 @@ OptimizationDatasetFactory, TorsiondriveDatasetFactory, ) +from openff.qcsubmit.results import ( + BasicResultCollection, + OptimizationResultCollection, + TorsionDriveResultCollection, +) from openff.qcsubmit.utils import get_data +def await_results(client, timeout=120, check_fn=PortalClient.get_singlepoints, ids=[1]): + import time + + for i in range(timeout): + time.sleep(1) + recs = check_fn(client, ids) + from pprint import pprint + + finished = 0 + from qcportal.record_models import OutputTypeEnum + + for rec in recs: + print(rec.status) + if rec.status == RecordStatusEnum.error: + print("stderr", rec._get_output(OutputTypeEnum.stderr)) + print("stdout", rec._get_output(OutputTypeEnum.stdout)) + print("error: ") + pprint(rec._get_output(OutputTypeEnum.error)) + raise RuntimeError(f"calculation failed: {rec}") + if rec.status not in [RecordStatusEnum.running, RecordStatusEnum.waiting]: + finished += 1 + if finished == len(recs): + return True + else: + raise RuntimeError("Did not finish calculation in time") + + +def await_services(client, max_iter=10): + import time + from pprint import pprint + + from qcportal.record_models import OutputTypeEnum + + for x in range(1, max_iter + 1): + recs = [ + *client.query_singlepoints(), + *client.query_optimizations(), + *client.query_torsiondrives(), + ] + finished = 0 + for rec in recs: + if rec.status == RecordStatusEnum.error: + print("stderr", rec._get_output(OutputTypeEnum.stderr)) + print("stdout", rec._get_output(OutputTypeEnum.stdout)) + print("error: ") + pprint(rec._get_output(OutputTypeEnum.error)) + raise RuntimeError(f"calculation failed: {rec}") + if rec.status not in [RecordStatusEnum.running, RecordStatusEnum.waiting]: + finished += 1 + if finished == len(recs): + return True + time.sleep(1) + raise RuntimeError("Did not finish calculation in time") + + +def check_added_specs(ds, dataset): + """Make sure each of the dataset specs were correctly added to qcportal.""" + for spec_name, specification in ds.specifications.items(): + spec = dataset.qc_specifications[spec_name] + assert specification.specification.driver == dataset.driver + assert specification.specification.program == spec.program + assert specification.specification.method == spec.method + assert specification.specification.basis == spec.basis + assert specification.description == spec.spec_description + break + else: + raise RuntimeError( + f"The requested compute specification was not found in the dataset {ds.specifications}" + ) + + +def check_metadata(ds, dataset): + "Check the metadata, tags, and provenance of ds compared to dataset" + meta = ds.metadata + assert meta["long_description"] == dataset.metadata.long_description + assert meta["short_description"] == dataset.metadata.short_description + assert ds.tags == dataset.dataset_tags + assert ds.provenance == dataset.provenance + + @pytest.mark.parametrize( "specification", [ @@ -40,13 +129,13 @@ pytest.param( ( { - "method": "smirnoff99Frosst-1.1.0", + "method": "openff-2.1.0", "basis": "smirnoff", "program": "openmm", }, "energy", ), - id="SMIRNOFF smirnoff99Frosst-1.1.0 energy", + id="SMIRNOFF openff-2.1.0 energy", ), pytest.param( ({"method": "uff", "basis": None, "program": "rdkit"}, "gradient"), @@ -54,10 +143,10 @@ ), ], ) -def test_basic_submissions_single_spec(fractal_compute_server, specification): +def test_basic_submissions_single_spec(fulltest_client, specification): """Test submitting a basic dataset to a snowflake server.""" - client = FractalClient(fractal_compute_server) + client = fulltest_client qc_spec, driver = specification @@ -93,59 +182,37 @@ def test_basic_submissions_single_spec(fractal_compute_server, specification): # now submit again dataset.submit(client=client) - - fractal_compute_server.await_results() + await_results(client) # make sure of the results are complete - ds = client.get_collection("Dataset", dataset.dataset_name) + ds = client.get_dataset( + legacy_qcsubmit_ds_type_to_next_qcf_ds_type[dataset.type], dataset.dataset_name + ) # check the metadata - meta = Metadata(**ds.data.metadata) - assert meta == dataset.metadata + check_metadata(ds=ds, dataset=dataset) - assert ds.data.description == dataset.description - assert ds.data.tagline == dataset.dataset_tagline - assert ds.data.tags == dataset.dataset_tags - - # check the provenance - assert dataset.provenance == ds.data.provenance - - # check the qc spec - assert ds.data.default_driver == dataset.driver - - # get the last ran spec - for specification in ds.data.history: - driver, program, method, basis, spec_name = specification - spec = dataset.qc_specifications[spec_name] - assert driver == dataset.driver - assert program == spec.program - assert method == spec.method - assert basis == spec.basis - break - else: - raise RuntimeError( - f"The requested compute was not found in the history {ds.data.history}" - ) + # make sure all specifications were added + check_added_specs(ds=ds, dataset=dataset) + # check the compute was run with the requested specification for spec in dataset.qc_specifications.values(): - query = ds.get_records( - method=spec.method, - basis=spec.basis, - program=spec.program, + query = ds.iterate_records( + specification_names="default", ) # make sure all of the conformers were submitted - assert len(query.index) == len(molecules) - for index in query.index: - result = query.loc[index].record - assert result.status.value.upper() == "COMPLETE" - assert result.error is None - assert result.return_result is not None + assert len(list(query)) == len(molecules) + for name, _, record in query: + assert record.status == RecordStatusEnum.complete + assert record.error is None + assert record.return_result is not None + assert record.specification == spec -def test_basic_submissions_multiple_spec(fractal_compute_server): +def test_basic_submissions_multiple_spec(fulltest_client): """Test submitting a basic dataset to a snowflake server with multiple qcspecs.""" - client = FractalClient(fractal_compute_server) + client = fulltest_client qc_specs = [ { @@ -188,53 +255,35 @@ def test_basic_submissions_multiple_spec(fractal_compute_server): # now submit again dataset.submit(client=client) - fractal_compute_server.await_results() + await_results(client) # make sure of the results are complete - ds = client.get_collection("Dataset", dataset.dataset_name) + ds = client.get_dataset( + legacy_qcsubmit_ds_type_to_next_qcf_ds_type[dataset.type], dataset.dataset_name + ) # check the metadata - meta = Metadata(**ds.data.metadata) - assert meta == dataset.metadata + check_metadata(ds=ds, dataset=dataset) - assert ds.data.description == dataset.description - assert ds.data.tagline == dataset.dataset_tagline - assert ds.data.tags == dataset.dataset_tags + # check the specifications were added correctly + check_added_specs(ds=ds, dataset=dataset) - # check the provenance - assert dataset.provenance == ds.data.provenance - - # check the qc spec - assert ds.data.default_driver == dataset.driver - - # get the last ran spec - for specification in ds.data.history: - driver, program, method, basis, spec_name = specification - spec = dataset.qc_specifications[spec_name] - assert driver == dataset.driver - assert program == spec.program - assert method == spec.method - assert basis == spec.basis - - for spec in dataset.qc_specifications.values(): - query = ds.get_records( - method=spec.method, - basis=spec.basis, - program=spec.program, - ) + # check the results of each spec + for spec_name, spec in dataset.qc_specifications.items(): + query = ds.iterate_records(specification_names=[spec_name]) # make sure all conformers are submitted - assert len(query.index) == len(molecules) - for index in query.index: - result = query.loc[index].record - assert result.status.value.upper() == "COMPLETE" - assert result.error is None - assert result.return_result is not None + assert len(list(query)) == len(molecules) + for name, _, record in query: + assert record.status == RecordStatusEnum.complete + assert record.error is None + assert record.return_result is not None + assert record.specification == spec -def test_basic_submissions_single_pcm_spec(fractal_compute_server): +def test_basic_submissions_single_pcm_spec(fulltest_client): """Test submitting a basic dataset to a snowflake server with pcm water in the specification.""" - client = FractalClient(fractal_compute_server) + client = fulltest_client program = "psi4" if not has_program(program): @@ -268,60 +317,38 @@ def test_basic_submissions_single_pcm_spec(fractal_compute_server): dataset.submit(client=client) # re-add the description so we can submit the data - dataset.metadata.long_description = "Test basics dataset" + dataset.metadata.long_description = "Test basics dataset with pcm water" # now submit again dataset.submit(client=client) - fractal_compute_server.await_results() + await_results(client) # make sure of the results are complete - ds = client.get_collection("Dataset", dataset.dataset_name) - - # check the metadata - meta = Metadata(**ds.data.metadata) - assert meta == dataset.metadata - - assert ds.data.description == dataset.description - assert ds.data.tagline == dataset.dataset_tagline - assert ds.data.tags == dataset.dataset_tags + ds = client.get_dataset( + legacy_qcsubmit_ds_type_to_next_qcf_ds_type[dataset.type], dataset.dataset_name + ) - # check the provenance - assert dataset.provenance == ds.data.provenance + check_metadata(ds, dataset) # check the qc spec - assert ds.data.default_driver == dataset.driver + check_added_specs(ds=ds, dataset=dataset) - # get the last ran spec - for specification in ds.data.history: - driver, program, method, basis, spec_name = specification - spec = dataset.qc_specifications[spec_name] - assert driver == dataset.driver - assert program == spec.program - assert method == spec.method - assert basis == spec.basis - break - else: - raise RuntimeError( - f"The requested compute was not found in the history {ds.data.history}" + for spec_name, spec in dataset.qc_specifications.items(): + query = ds.iterate_records( + specification_names=spec_name, ) - - for spec in dataset.qc_specifications.values(): - query = ds.get_records( - method=spec.method, - basis=spec.basis, - program=spec.program, - ) - for index in query.index: - result = query.loc[index].record - assert result.status.value.upper() == "COMPLETE" - assert result.error is None - assert result.return_result is not None + assert len(list(query)) == 1 # only used 1 molecule above + for name, _, record in query: + assert record.status == RecordStatusEnum.complete + assert record.error is None + assert record.return_result is not None # make sure the PCM result was captured - assert result.extras["qcvars"]["PCM POLARIZATION ENERGY"] < 0 + assert record.extras["qcvars"]["PCM POLARIZATION ENERGY"] < 0 + assert record.specification == spec -def test_adding_specifications(fractal_compute_server): +def test_adding_specifications(fulltest_client): """ Test adding specifications to datasets. Here we are testing multiple scenarios: @@ -329,7 +356,7 @@ def test_adding_specifications(fractal_compute_server): 2) Adding a spec with the same name as another but with different options 3) overwrite a spec which was added but never used. """ - client = FractalClient(fractal_compute_server) + client = fulltest_client mol = Molecule.from_smiles("CO") # make a dataset factory = OptimizationDatasetFactory() @@ -351,20 +378,12 @@ def test_adding_specifications(fractal_compute_server): # submit the optimizations and let the compute run opt_dataset.submit(client=client) - fractal_compute_server.await_results() - fractal_compute_server.await_services() + await_results(client, check_fn=PortalClient.get_optimizations) # grab the collection - ds = client.get_collection(opt_dataset.type, opt_dataset.dataset_name) - - # now try and add the specification again this should return True - assert ( - opt_dataset._add_dataset_specification( - spec=opt_dataset.qc_specifications["openff-1.0.0"], - procedure_spec=opt_dataset.optimization_procedure.get_optimzation_spec(), - dataset=ds, - ) - is True + _ = client.get_dataset( + legacy_qcsubmit_ds_type_to_next_qcf_ds_type[opt_dataset.type], + opt_dataset.dataset_name, ) # now change part of the spec but keep the name the same @@ -379,10 +398,12 @@ def test_adding_specifications(fractal_compute_server): # now try and add this specification with the same name but different settings with pytest.raises(QCSpecificationError): - opt_dataset._add_dataset_specification( - spec=opt_dataset.qc_specifications["openff-1.0.0"], - procedure_spec=opt_dataset.optimization_procedure.get_optimzation_spec(), - dataset=ds, + assert opt_dataset.add_qc_spec( + method="openff-1.0.0", + basis="smirnoff", + program="openmm", + spec_description="default openff spec", + spec_name="openff-1.0.0", ) # now add a new specification but no compute and make sure it is overwritten @@ -394,14 +415,6 @@ def test_adding_specifications(fractal_compute_server): spec_name="ani", spec_description="a ani spec", ) - assert ( - opt_dataset._add_dataset_specification( - spec=opt_dataset.qc_specifications["ani"], - procedure_spec=opt_dataset.optimization_procedure.get_optimzation_spec(), - dataset=ds, - ) - is True - ) # now change the spec slightly and add again opt_dataset.clear_qcspecs() @@ -412,14 +425,6 @@ def test_adding_specifications(fractal_compute_server): spec_name="ani", spec_description="a ani spec", ) - assert ( - opt_dataset._add_dataset_specification( - spec=opt_dataset.qc_specifications["ani"], - procedure_spec=opt_dataset.optimization_procedure.get_optimzation_spec(), - dataset=ds, - ) - is True - ) @pytest.mark.parametrize( @@ -434,11 +439,11 @@ def test_adding_specifications(fractal_compute_server): ), ], ) -def test_adding_compute(fractal_compute_server, dataset_data): +def test_adding_compute(fulltest_client, dataset_data): """ Test adding new compute to each of the dataset types using none psi4 programs. """ - client = FractalClient(fractal_compute_server) + client = fulltest_client mol = Molecule.from_smiles("CO") factory_type, dataset_type = dataset_data # make and clear out the qc specs @@ -458,13 +463,12 @@ def test_adding_compute(fractal_compute_server, dataset_data): tagline="tests for adding compute.", ) - # now submit again + # Submit the initial openFF compute dataset.submit(client=client) # make sure that the compute has finished - fractal_compute_server.await_results() - fractal_compute_server.await_services(max_iter=50) + await_services(fulltest_client, max_iter=30) - # now lets make a dataset with new compute and submit it + # make a dataset with new compute and submit it # transfer the metadata to compare the elements compute_dataset = dataset_type( dataset_name=dataset.dataset_name, @@ -484,76 +488,97 @@ def test_adding_compute(fractal_compute_server, dataset_data): # make sure the dataset has no molecules and submit it assert compute_dataset.dataset == {} + # this should expand the compute of the initial dataset compute_dataset.submit(client=client) # make sure that the compute has finished - fractal_compute_server.await_results() - fractal_compute_server.await_services(max_iter=50) + await_services(fulltest_client, max_iter=30) # make sure of the results are complete - ds = client.get_collection(dataset.type, dataset.dataset_name) + ds = client.get_dataset( + legacy_qcsubmit_ds_type_to_next_qcf_ds_type[dataset.type], dataset.dataset_name + ) # check the metadata - meta = Metadata(**ds.data.metadata) - assert meta == dataset.metadata - - assert ds.data.description == dataset.description - assert ds.data.tagline == dataset.dataset_tagline - assert ds.data.tags == dataset.dataset_tags + check_metadata(ds, dataset) - # check the provenance - assert dataset.provenance == ds.data.provenance - - # update all specs into one dataset + # update all specs into one dataset for comparison dataset.add_qc_spec(**compute_dataset.qc_specifications["rdkit"].dict()) - # get the last ran spec + + # For each dataset type check the compute result if dataset.type == "DataSet": - for specification in ds.data.history: - driver, program, method, basis, spec_name = specification - spec = dataset.qc_specifications[spec_name] - assert driver == dataset.driver - assert program == spec.program - assert method == spec.method - assert basis == spec.basis - - for spec in dataset.qc_specifications.values(): - query = ds.get_records( - method=spec.method, - basis=spec.basis, - program=spec.program, - ) - for index in query.index: - result = query.loc[index].record - assert result.status.value.upper() == "COMPLETE" - assert result.error is None - assert result.return_result is not None - else: + # check the basic dataset specs + check_added_specs(ds=ds, dataset=dataset) + # Make sure the compute for this spec has finished and matches what we requested + for spec_name, spec in dataset.qc_specifications.items(): + query = ds.iterate_records(specification_names=spec_name) + for entry_name, _, rec in query: + assert rec.status.value.upper() == "COMPLETE" + assert rec.error is None + assert rec.return_result is not None + assert rec.specification.program == spec.program + assert rec.specification.method == spec.method + assert rec.specification.basis == spec.basis + assert rec.specification.driver == dataset.driver + + elif dataset.type == "OptimizationDataset": # check the qc spec - for qc_spec in dataset.qc_specifications.values(): - spec = ds.data.specs[qc_spec.spec_name] - - assert spec.description == qc_spec.spec_description - assert spec.qc_spec.driver == dataset.driver - assert spec.qc_spec.method == qc_spec.method - assert spec.qc_spec.basis == qc_spec.basis - assert spec.qc_spec.program == qc_spec.program + for spec_name, specification in ds.specifications.items(): + spec = dataset.qc_specifications[spec_name] + s = specification.specification + assert s.qc_specification.driver == dataset.driver + assert s.qc_specification.program == spec.program + assert s.qc_specification.method == spec.method + assert s.qc_specification.basis == spec.basis + assert specification.description == spec.spec_description # check the keywords - keywords = client.query_keywords(spec.qc_spec.keywords)[0] + got = s.keywords + want = dataset._get_specifications()[spec_name].keywords + assert got == want - assert keywords.values["maxiter"] == qc_spec.maxiter - assert keywords.values["scf_properties"] == qc_spec.scf_properties + # query the dataset + query = ds.iterate_records(specification_names="default") + + for name, spec, record in query: + input_spec = dataset.qc_specifications[spec] + assert record.status == RecordStatusEnum.complete + assert record.error is None + assert len(record.trajectory) > 1 + # check the specification of a result in the opt + opt_single_point = record.trajectory[-1] + assert opt_single_point.specification.program == input_spec.program + assert opt_single_point.specification.method == input_spec.method + assert opt_single_point.specification.basis == input_spec.basis + + if dataset.type == "TorsionDriveDataset": + # check the qc spec + for spec_name, specification in ds.specifications.items(): + spec = dataset.qc_specifications[spec_name] + s = specification.specification + assert ( + s.optimization_specification.qc_specification.driver == dataset.driver + ) + assert s.optimization_specification.program == "geometric" + assert s.optimization_specification.qc_specification.program == spec.program + assert s.optimization_specification.qc_specification.method == spec.method + assert s.optimization_specification.qc_specification.basis == spec.basis + assert specification.description == spec.spec_description + + # check the keywords + got = s.keywords + want = dataset._get_specifications()[spec_name].keywords + assert got == want # query the dataset - ds.query(qc_spec.spec_name) + query = ds.iterate_records(specification_names="default") - for index in ds.df.index: - record = ds.df.loc[index].default - # this will take some time so make sure it is running with no error - assert record.status.value == "COMPLETE", print(record.dict()) + for name, spec, record in query: + assert record.status == RecordStatusEnum.complete assert record.error is None + assert len(record.trajectory) > 1 -def test_basic_submissions_wavefunction(fractal_compute_server): +def test_basic_submissions_wavefunction(fulltest_client): """ Test submitting a basic dataset with a wavefunction protocol and make sure it is executed. """ @@ -561,7 +586,7 @@ def test_basic_submissions_wavefunction(fractal_compute_server): if not has_program("psi4"): pytest.skip("Program psi4 not found.") - client = FractalClient(fractal_compute_server) + client = fulltest_client molecules = Molecule.from_file(get_data("butane_conformers.pdb"), "pdb") factory = BasicDatasetFactory(driver="energy") @@ -586,43 +611,26 @@ def test_basic_submissions_wavefunction(fractal_compute_server): # now submit again dataset.submit(client=client) - fractal_compute_server.await_results() + await_results(client) # make sure of the results are complete - ds = client.get_collection("Dataset", dataset.dataset_name) + ds = client.get_dataset( + legacy_qcsubmit_ds_type_to_next_qcf_ds_type[dataset.type], dataset.dataset_name + ) # check the metadata - meta = Metadata(**ds.data.metadata) - assert meta == dataset.metadata - - assert ds.data.description == dataset.description - assert ds.data.tagline == dataset.dataset_tagline - assert ds.data.tags == dataset.dataset_tags - - # check the provenance - assert dataset.provenance == ds.data.provenance - - # check the qc spec - assert ds.data.default_driver == dataset.driver + check_metadata(ds, dataset) # get the last ran spec - for specification in ds.data.history: - driver, program, method, basis, spec_name = specification - spec = dataset.qc_specifications[spec_name] - assert driver == dataset.driver - assert program == spec.program - assert method == spec.method - assert basis == spec.basis + check_added_specs(ds=ds, dataset=dataset) for spec in dataset.qc_specifications.values(): - query = ds.get_records( - method=spec.method, - basis=spec.basis, - program=spec.program, + query = ds.iterate_records( + specification_names="default", ) - for index in query.index: - result = query.loc[index].record - assert result.status.value.upper() == "COMPLETE" + assert len(list(query)) == len(molecules) + for name, spec, result in query: + assert result.status == RecordStatusEnum.complete assert result.error is None assert result.return_result is not None basis = result.get_wavefunction("basis") @@ -631,11 +639,11 @@ def test_basic_submissions_wavefunction(fractal_compute_server): assert orbitals.shape is not None -def test_optimization_submissions_with_constraints(fractal_compute_server): +def test_optimization_submissions_with_constraints(fulltest_client): """ Make sure that the constraints are added to the optimization and enforced. """ - client = FractalClient(fractal_compute_server) + client = fulltest_client ethane = Molecule.from_file(get_data("ethane.sdf"), "sdf") dataset = OptimizationDataset( dataset_name="Test optimizations with constraint", @@ -666,20 +674,26 @@ def test_optimization_submissions_with_constraints(fractal_compute_server): # now submit again dataset.submit(client=client) - fractal_compute_server.await_results() + await_results(client, check_fn=PortalClient.get_optimizations) # make sure of the results are complete - ds = client.get_collection("OptimizationDataset", dataset.dataset_name) - record = ds.get_record(ds.df.index[0], "default") - assert "constraints" in record.keywords - assert record.status.value == "COMPLETE" - assert record.error is None - assert len(record.trajectory) > 1 + ds = client.get_dataset( + legacy_qcsubmit_ds_type_to_next_qcf_ds_type[dataset.type], dataset.dataset_name + ) + query = ds.iterate_records(specification_names="default") + for name, spec, record in query: + assert record.status is RecordStatusEnum.complete + assert record.error is None + assert len(record.trajectory) > 1 + break + else: + raise RuntimeError("The requested compute was not found") # now make sure the constraints worked - final_molecule = record.get_final_molecule() + final_molecule = record.final_molecule + initial_molecule = record.initial_molecule assert pytest.approx(final_molecule.measure((2, 0, 1, 5)), abs=1e-2) == 60 - assert record.get_initial_molecule().measure((0, 1)) == pytest.approx( + assert initial_molecule.measure((0, 1)) == pytest.approx( final_molecule.measure((0, 1)) ) @@ -708,10 +722,10 @@ def test_optimization_submissions_with_constraints(fractal_compute_server): ), ], ) -def test_optimization_submissions(fractal_compute_server, specification): +def test_optimization_submissions(fulltest_client, specification): """Test submitting an Optimization dataset to a snowflake server.""" - client = FractalClient(fractal_compute_server) + client = fulltest_client qc_spec, driver = specification program = qc_spec["program"] @@ -739,65 +753,67 @@ def test_optimization_submissions(fractal_compute_server, specification): dataset.submit(client=client) # re-add the description so we can submit the data - dataset.metadata.long_description = "Test basics dataset" + dataset.metadata.long_description = "Test optimization dataset" # now submit again dataset.submit(client=client) - fractal_compute_server.await_results() + await_results( + client, check_fn=PortalClient.get_optimizations, timeout=240, ids=[1, 2] + ) # make sure of the results are complete - ds = client.get_collection("OptimizationDataset", dataset.dataset_name) + ds = client.get_dataset( + legacy_qcsubmit_ds_type_to_next_qcf_ds_type[dataset.type], dataset.dataset_name + ) # check the metadata - meta = Metadata(**ds.data.metadata) - assert meta == dataset.metadata - - # check the provenance - assert dataset.provenance == ds.data.provenance + check_metadata(ds, dataset) # check the qc spec - for qc_spec in dataset.qc_specifications.values(): - spec = ds.data.specs[qc_spec.spec_name] + # ds is a qcportal OptimizationDataset, and dataset is our + # OptimizationDataset, kinda confusing + for spec_name, specification in ds.specifications.items(): + spec = dataset.qc_specifications[spec_name] - assert spec.description == qc_spec.spec_description - assert spec.qc_spec.driver == dataset.driver - assert spec.qc_spec.method == qc_spec.method - assert spec.qc_spec.basis == qc_spec.basis - assert spec.qc_spec.program == qc_spec.program + s = specification.specification + assert s.qc_specification.driver == dataset.driver + assert s.qc_specification.program == spec.program + assert s.qc_specification.method == spec.method + assert s.qc_specification.basis == spec.basis + assert specification.description == spec.spec_description # check the keywords - keywords = client.query_keywords(spec.qc_spec.keywords)[0] - - assert keywords.values["maxiter"] == qc_spec.maxiter - assert keywords.values["scf_properties"] == qc_spec.scf_properties + got = s.keywords + want = dataset._get_specifications()[spec_name].keywords + assert got == want + for spec in dataset.qc_specifications.values(): # query the dataset - ds.query(qc_spec.spec_name) + query = ds.iterate_records(specification_names="default") - for index in ds.df.index: - record = ds.df.loc[index].default - assert record.status.value == "COMPLETE" + for name, spec, record in query: + assert record.status == RecordStatusEnum.complete assert record.error is None assert len(record.trajectory) > 1 # if we used psi4 make sure the properties were captured if program == "psi4": - result = record.get_trajectory()[0] - assert "SCF DIPOLE" in result.extras["qcvars"].keys() - assert "SCF QUADRUPOLE" in result.extras["qcvars"].keys() + result = record.trajectory[0] + assert "current dipole" in result.properties.keys() + assert "scf quadrupole" in result.properties.keys() -def test_optimization_submissions_with_pcm(fractal_compute_server): +@pytest.mark.xfail( + reason="Known issue with recent versions of pcm https://github.com/PCMSolver/pcmsolver/issues/206" +) +def test_optimization_submissions_with_pcm(fulltest_client): """Test submitting an Optimization dataset to a snowflake server with PCM.""" - - client = FractalClient(fractal_compute_server) - program = "psi4" if not has_program(program): pytest.skip(f"Program '{program}' not found.") # use a single small molecule due to the extra time PCM takes - molecules = Molecule.from_smiles("C") + molecules = Molecule.from_smiles("N") factory = OptimizationDatasetFactory(driver="gradient") factory.add_qc_spec( @@ -821,63 +837,60 @@ def test_optimization_submissions_with_pcm(fractal_compute_server): dataset.metadata.long_description = None with pytest.raises(DatasetInputError): - dataset.submit(client=client) + dataset.submit(client=fulltest_client) # re-add the description so we can submit the data dataset.metadata.long_description = "Test basics dataset" # now submit again - dataset.submit(client=client) + dataset.submit(client=fulltest_client) - fractal_compute_server.await_results() + await_services(fulltest_client, max_iter=240) + # snowflake.await_results() # make sure of the results are complete - ds = client.get_collection("OptimizationDataset", dataset.dataset_name) + ds = fulltest_client.get_dataset( + legacy_qcsubmit_ds_type_to_next_qcf_ds_type[dataset.type], dataset.dataset_name + ) # check the metadata - meta = Metadata(**ds.data.metadata) - assert meta == dataset.metadata - - # check the provenance - assert dataset.provenance == ds.data.provenance + check_metadata(ds, dataset) # check the qc spec - for qc_spec in dataset.qc_specifications.values(): - spec = ds.data.specs[qc_spec.spec_name] + for spec_name, specification in ds.specifications.items(): + spec = dataset.qc_specifications[spec_name] - assert spec.description == qc_spec.spec_description - assert spec.qc_spec.driver == dataset.driver - assert spec.qc_spec.method == qc_spec.method - assert spec.qc_spec.basis == qc_spec.basis - assert spec.qc_spec.program == qc_spec.program + s = specification.specification + assert s.qc_specification.driver == dataset.driver + assert s.qc_specification.program == spec.program + assert s.qc_specification.method == spec.method + assert s.qc_specification.basis == spec.basis + assert specification.description == spec.spec_description # check the keywords - keywords = client.query_keywords(spec.qc_spec.keywords)[0] - - assert keywords.values["maxiter"] == qc_spec.maxiter - assert keywords.values["scf_properties"] == qc_spec.scf_properties + got = s.keywords + want = dataset._get_specifications()[spec_name].keywords + assert got == want # query the dataset - ds.query(qc_spec.spec_name) + query = ds.iterate_records(specification_names="default") - for index in ds.df.index: - record = ds.df.loc[index].default - assert record.status.value == "COMPLETE" + for name, spec, record in query: + assert record.status == RecordStatusEnum.complete assert record.error is None assert len(record.trajectory) > 1 - result = record.get_trajectory()[0] - assert "SCF DIPOLE" in result.extras["qcvars"].keys() - assert "SCF QUADRUPOLE" in result.extras["qcvars"].keys() + result = record.trajectory[-1] + + assert "scf dipole" in result.properties.keys() + assert "scf quadrupole" in result.properties.keys() # make sure the PCM result was captured - assert result.extras["qcvars"]["PCM POLARIZATION ENERGY"] < 0 + assert result.properties["pcm polarization energy"] < 0 -def test_torsiondrive_scan_keywords(fractal_compute_server): +def test_torsiondrive_scan_keywords(fulltest_client): """ Test running torsiondrives with unique keyword settings which overwrite the global grid spacing and scan range. """ - - client = FractalClient(fractal_compute_server) molecules = Molecule.from_smiles("CO") factory = TorsiondriveDatasetFactory() scan_enum = workflow_components.ScanEnumerator() @@ -904,26 +917,33 @@ def test_torsiondrive_scan_keywords(fractal_compute_server): entry.keywords = {"grid_spacing": [5], "dihedral_ranges": [(-10, 10)]} # now submit - dataset.submit(client=client) - fractal_compute_server.await_services(max_iter=50) + dataset.submit(client=fulltest_client) + await_services(fulltest_client, max_iter=30) # make sure of the results are complete - ds = client.get_collection("TorsionDriveDataset", dataset.dataset_name) + ds = fulltest_client.get_dataset( + legacy_qcsubmit_ds_type_to_next_qcf_ds_type[dataset.type], dataset.dataset_name + ) # get the entry - record = ds.get_record(ds.df.index[0], "openff-1.1.0") - assert record.keywords.grid_spacing == [5] - assert record.keywords.grid_spacing != dataset.grid_spacing - assert record.keywords.dihedral_ranges == [(-10, 10)] - assert record.keywords.dihedral_ranges != dataset.dihedral_ranges - - -def test_torsiondrive_constraints(fractal_compute_server): + query = ds.iterate_records(specification_names="openff-1.1.0") + assert len(list(query)) == 1 # only used 1 molecule above + for name, spec, record in query: + assert record.status == RecordStatusEnum.complete + assert record.error is None + assert record.return_result is not None + assert record.keywords.grid_spacing == [5] + assert record.keywords.grid_spacing != dataset.grid_spacing + assert record.keywords.dihedral_ranges == [(-10, 10)] + assert record.keywords.dihedral_ranges != dataset.dihedral_ranges + + +def test_torsiondrive_constraints(fulltest_client): """ Make sure constraints are correctly passed to optimisations in torsiondrives. """ - client = FractalClient(fractal_compute_server) + # client = snowflake.client() molecule = Molecule.from_file(get_data("TRP.mol2")) dataset = TorsiondriveDataset( dataset_name="Torsiondrive constraints", @@ -955,25 +975,32 @@ def test_torsiondrive_constraints(fractal_compute_server): constraint="freeze", constraint_type="dihedral", indices=[8, 10, 13, 14] ) - dataset.submit(client=client, processes=1) - fractal_compute_server.await_services(max_iter=50) + dataset.submit(client=fulltest_client) + await_services(fulltest_client, max_iter=300) # make sure the result is complete - ds = client.get_collection("TorsionDriveDataset", dataset.dataset_name) - - record = ds.get_record(ds.df.index[0], "uff") - opt = client.query_procedures(id=record.optimization_history["[-150]"])[0] - constraints = opt.keywords["constraints"] - # make sure both the freeze and set constraints are passed on - assert "set" in constraints - assert "freeze" in constraints - # make sure both freeze constraints are present - assert len(constraints["freeze"]) == 2 - assert constraints["freeze"][0]["indices"] == [6, 8, 10, 13] - # make sure the dihedral has not changed - assert pytest.approx( - opt.get_initial_molecule().measure((6, 8, 10, 13)) - ) == opt.get_final_molecule().measure((6, 8, 10, 13)) + ds = fulltest_client.get_dataset( + legacy_qcsubmit_ds_type_to_next_qcf_ds_type[dataset.type], dataset.dataset_name + ) + + query = ds.iterate_records( + specification_names="uff", + ) + for name, spec, record in query: + constraints = record.optimizations[(-150,)][0].specification.keywords[ + "constraints" + ] + # constraints = opt.keywords["constraints"] + # make sure both the freeze and set constraints are passed on + assert "set" in constraints + assert "freeze" in constraints + # make sure both freeze constraints are present + assert len(constraints["freeze"]) == 2 + assert constraints["freeze"][0]["indices"] == [6, 8, 10, 13] + # make sure the dihedral has not changed + assert pytest.approx( + record.minimum_optimizations[(-150,)].final_molecule.measure((6, 8, 10, 13)) + ) == record.initial_molecules[0].measure((6, 8, 10, 13)) @pytest.mark.parametrize( @@ -996,19 +1023,19 @@ def test_torsiondrive_constraints(fractal_compute_server): ), ], ) -def test_torsiondrive_submissions(fractal_compute_server, specification): +def test_torsiondrive_submissions(fulltest_client, specification): """ Test submitting a torsiondrive dataset and computing it. """ - client = FractalClient(fractal_compute_server) + # client = snowflake.client() qc_spec, driver = specification program = qc_spec["program"] if not has_program(program): pytest.skip(f"Program '{program}' not found.") - molecules = Molecule.from_smiles("CO") + molecule = Molecule.from_mapped_smiles("[H:1][C:2]([H:3])([H:4])[O:5][H:6]") factory = TorsiondriveDatasetFactory(driver=driver) factory.add_qc_spec( @@ -1017,60 +1044,76 @@ def test_torsiondrive_submissions(fractal_compute_server, specification): dataset = factory.create_dataset( dataset_name=f"Test torsiondrives info {program}, {driver}", - molecules=molecules, + molecules=[], description="Test torsiondrive dataset", tagline="Testing torsiondrive datasets", ) + dataset.add_molecule( + index="foo", + molecule=molecule, + dihedrals=[[0, 1, 4, 5]], + keywords={"dihedral_ranges": [(-180, 91)], "grid_spacing": [180]}, + ) # force a metadata validation error dataset.metadata.long_description = None with pytest.raises(DatasetInputError): - dataset.submit(client=client) + dataset.submit(client=fulltest_client) # re-add the description so we can submit the data dataset.metadata.long_description = "Test basics dataset" # now submit again - dataset.submit(client=client) + dataset.submit(client=fulltest_client) - fractal_compute_server.await_services(max_iter=50) + await_services(fulltest_client, max_iter=120) + # snowflake.await_services(max_iter=50) # make sure of the results are complete - ds = client.get_collection("TorsionDriveDataset", dataset.dataset_name) + ds = fulltest_client.get_dataset( + legacy_qcsubmit_ds_type_to_next_qcf_ds_type[dataset.type], dataset.dataset_name + ) # check the metadata - meta = Metadata(**ds.data.metadata) - assert meta == dataset.metadata + check_metadata(ds, dataset) + + for spec_name, specification in ds.specifications.items(): + spec = dataset.qc_specifications[spec_name] - # check the provenance - assert dataset.provenance == ds.data.provenance + s = specification.specification.optimization_specification - # check the qc spec - for qc_spec in dataset.qc_specifications.values(): - spec = ds.data.specs[qc_spec.spec_name] + assert s.qc_specification.driver == dataset.driver + assert s.qc_specification.program == spec.program + assert s.qc_specification.method == spec.method + assert s.qc_specification.basis == spec.basis - assert spec.description == qc_spec.spec_description - assert spec.qc_spec.driver == dataset.driver - assert spec.qc_spec.method == qc_spec.method - assert spec.qc_spec.basis == qc_spec.basis - assert spec.qc_spec.program == qc_spec.program + assert specification.description == spec.spec_description - # check the keywords - keywords = client.query_keywords(spec.qc_spec.keywords)[0] + # check the torsiondrive spec keywords + got = ds.specifications[spec_name].specification.keywords + want = dataset._get_specifications()[spec_name].keywords + assert got == want - assert keywords.values["maxiter"] == qc_spec.maxiter - assert keywords.values["scf_properties"] == qc_spec.scf_properties + # check the qc spec keywords + got = ds.specifications[ + spec_name + ].specification.optimization_specification.qc_specification.keywords + want = dataset._get_specifications()[ + spec_name + ].optimization_specification.qc_specification.keywords + assert "maxiter" in got + assert "scf_properties" in got + assert got == want - # query the dataset - ds.query(qc_spec.spec_name) + # - for index in ds.df.index: - record = ds.df.loc[index].default + # query the dataset + for entry_name, spec_name, record in ds.iterate_records(): # this will take some time so make sure it is running with no error - assert record.status.value == "COMPLETE", print(record.dict()) + assert record.status.value == "complete", print(record.dict()) assert record.error is None - assert len(record.final_energy_dict) == 24 + assert len(record.final_energies) == 2 @pytest.mark.parametrize( @@ -1085,11 +1128,11 @@ def test_torsiondrive_submissions(fractal_compute_server, specification): ), ], ) -def test_ignore_errors_all_datasets(fractal_compute_server, factory_type, capsys): +def test_ignore_errors_all_datasets(fulltest_client, factory_type, capsys): """ For each dataset make sure that when the basis is not fully covered the dataset raises warning errors, and verbose information """ - client = FractalClient(fractal_compute_server) + # molecule containing boron molecule = Molecule.from_smiles("OB(O)C1=CC=CC=C1") scan_enum = workflow_components.ScanEnumerator() @@ -1114,11 +1157,11 @@ def test_ignore_errors_all_datasets(fractal_compute_server, factory_type, capsys # make sure the dataset raises an error here with pytest.raises(MissingBasisCoverageError): - dataset.submit(client=client, ignore_errors=False) + dataset.submit(client=fulltest_client, ignore_errors=False) # now we want to try again and make sure warnings are raised with pytest.warns(UserWarning): - dataset.submit(client=client, ignore_errors=True, verbose=True) + dataset.submit(client=fulltest_client, ignore_errors=True, verbose=True) info = capsys.readouterr() assert ( @@ -1133,13 +1176,13 @@ def test_ignore_errors_all_datasets(fractal_compute_server, factory_type, capsys pytest.param(OptimizationDatasetFactory, id="Optimizationdataset"), ], ) -def test_index_not_changed(fractal_compute_server, factory_type): +def test_index_not_changed(fulltest_client, factory_type): """ Make sure that when we submit molecules from a dataset/optimizationdataset with one input conformer that the index is not changed. """ factory = factory_type() factory.clear_qcspecs() - client = FractalClient(fractal_compute_server) + # add only mm specs factory.add_qc_spec( method="openff-1.0.0", @@ -1164,18 +1207,18 @@ def test_index_not_changed(fractal_compute_server, factory_type): entry.index = "my_unique_index" dataset.dataset[entry.index] = entry - dataset.submit(client=client) + dataset.submit(client=fulltest_client) # pull the dataset and make sure our index is present - ds = client.get_collection(dataset.type, dataset.dataset_name) + ds = fulltest_client.get_dataset( + legacy_qcsubmit_ds_type_to_next_qcf_ds_type[dataset.type], dataset.dataset_name + ) if dataset.type == "DataSet": - query = ds.get_records( - method="openff-1.0.0", basis="smirnoff", program="openmm" - ) - assert "my_unique_index" in query.index + query = ds.get_record("my_unique_index", "parsley") + assert query is not None else: - assert "my_unique_index" in ds.df.index + assert "my_unique_index" in ds.entry_names @pytest.mark.parametrize( @@ -1185,12 +1228,12 @@ def test_index_not_changed(fractal_compute_server, factory_type): pytest.param(TorsiondriveDatasetFactory, id="TorsiondriveDataset index clash"), ], ) -def test_adding_dataset_entry_fail(fractal_compute_server, factory_type, capsys): +def test_adding_dataset_entry_fail(fulltest_client, factory_type, capsys): """ Make sure that the new entries is not incremented if we can not add a molecule to the server due to a name clash. TODO add basic dataset into the testing if the api changes to return an error when adding the same index twice """ - client = FractalClient(fractal_compute_server) + # client = snowflake.client() molecule = Molecule.from_smiles("CO") molecule.generate_conformers(n_conformers=1) factory = factory_type() @@ -1214,7 +1257,7 @@ def test_adding_dataset_entry_fail(fractal_compute_server, factory_type, capsys) ) # make sure all expected index get submitted - dataset.submit(client=client, verbose=True) + dataset.submit(client=fulltest_client, verbose=True) info = capsys.readouterr() assert ( info.out == f"Number of new entries: {dataset.n_records}/{dataset.n_records}\n" @@ -1229,7 +1272,7 @@ def test_adding_dataset_entry_fail(fractal_compute_server, factory_type, capsys) spec_name="mff94", spec_description="mff94 force field in rdkit", ) - dataset.submit(client=client, verbose=True) + dataset.submit(client=fulltest_client, verbose=True) info = capsys.readouterr() assert info.out == f"Number of new entries: 0/{dataset.n_records}\n" @@ -1245,11 +1288,11 @@ def test_adding_dataset_entry_fail(fractal_compute_server, factory_type, capsys) ), ], ) -def test_expanding_compute(fractal_compute_server, factory_type): +def test_expanding_compute(fulltest_client, factory_type): """ Make sure that if we expand the compute of a dataset tasks are generated. """ - client = FractalClient(fractal_compute_server) + # client = snowflake.client() molecule = Molecule.from_smiles("CC") molecule.generate_conformers(n_conformers=1) factory = factory_type() @@ -1273,10 +1316,12 @@ def test_expanding_compute(fractal_compute_server, factory_type): ) # make sure all expected index get submitted - dataset.submit(client=client) + dataset.submit(client=fulltest_client) # grab the dataset and check the history - ds = client.get_collection(dataset.type, dataset.dataset_name) - assert ds.data.history == {"default"} + ds = fulltest_client.get_dataset( + legacy_qcsubmit_ds_type_to_next_qcf_ds_type[dataset.type], dataset.dataset_name + ) + assert ds.specifications.keys() == {"default"} # now make another dataset to expand the compute factory.clear_qcspecs() @@ -1295,11 +1340,84 @@ def test_expanding_compute(fractal_compute_server, factory_type): tagline="Testing compute expansion", ) # now submit again - dataset.submit(client=client) + dataset.submit(client=fulltest_client) # now grab the dataset again and check the tasks list - ds = client.get_collection(dataset.type, dataset.dataset_name) - assert ds.data.history == {"default", "parsley2"} + ds = fulltest_client.get_dataset( + legacy_qcsubmit_ds_type_to_next_qcf_ds_type[dataset.type], dataset.dataset_name + ) + assert ds.specifications.keys() == {"default", "parsley2"} # make sure a record has been made - entry = ds.get_entry(ds.df.index[0]) - assert "parsley2" in entry.object_map + assert len([*ds.iterate_records()]) == 2 + + +@pytest.mark.parametrize( + "factory_type,result_collection_type", + [ + [BasicDatasetFactory, BasicResultCollection], + [OptimizationDatasetFactory, OptimizationResultCollection], + [TorsiondriveDatasetFactory, TorsionDriveResultCollection], + ], +) +def test_invalid_cmiles(fulltest_client, factory_type, result_collection_type): + molecule = Molecule.from_mapped_smiles("[H:4][C:2](=[O:1])[O:3][H:5]") + molecule.generate_conformers(n_conformers=1) + factory = factory_type() + factory.clear_qcspecs() + # add only mm specs + factory.add_qc_spec( + method="openff-1.0.0", + basis="smirnoff", + program="openmm", + spec_name="default", + spec_description="standard parsley spec", + ) + dataset = factory.create_dataset( + dataset_name=f"Test invalid cmiles {factory.type}", + molecules=[], + description="Test invalid cmiles", + tagline="Testing invalid cmiles", + ) + if factory_type is TorsiondriveDatasetFactory: + dataset.add_molecule( + index="foo", + molecule=molecule, + dihedrals=[[0, 1, 2, 4]], + keywords={"dihedral_ranges": [(0, 20)], "grid_spacing": [15]}, + ) + else: + dataset.add_molecule(index="foo", molecule=molecule) + + dataset.submit(client=fulltest_client) + if factory_type is BasicDatasetFactory: + await_results(fulltest_client) + else: + await_services(fulltest_client, max_iter=120) + + ds = fulltest_client.get_dataset( + legacy_qcsubmit_ds_type_to_next_qcf_ds_type[dataset.type], dataset.dataset_name + ) + assert ds.specifications.keys() == {"default"} + results = result_collection_type.from_datasets(datasets=ds) + assert results.n_molecules == 1 + records = results.to_records() + assert len(records) == 1 + # Single points and optimizations look here + fulltest_client.modify_molecule( + 1, + identifiers={ + "canonical_isomeric_explicit_hydrogen_mapped_smiles": "[H:4][C:2](=[O:1])[OH:3]" + }, + overwrite_identifiers=True, + ) + # Do this to flush the local cache and fetch the modified molecule from the server + entries = [*ds.iterate_entries(force_refetch=True)] + # Torsiondrives look here + entries[0].attributes[ + "canonical_isomeric_explicit_hydrogen_mapped_smiles" + ] = "[H:4][C:2](=[O:1])[OH:3]" + results = result_collection_type.from_datasets(datasets=ds) + assert results.n_molecules == 1 + with pytest.warns(UserWarning, match="invalid CMILES"): + records = results.to_records() + assert len(records) == 0 diff --git a/setup.cfg b/setup.cfg index 0b23cdbe..f95c80cb 100644 --- a/setup.cfg +++ b/setup.cfg @@ -20,9 +20,6 @@ exclude_lines = max-line-length = 88 ignore = E203, E266, E501, W503 select = B,C,E,F,W,T4,B9 -per-file-ignores = - openff/qcsubmit/datasets/dataset_utils.py:W605 - openff/qcsubmit/datasets/datasets.py:W605 [isort] multi_line_output=3