Ligand-only morgan 1024 experiment

In this notebook we will run an experiment using KinoML. In this case we will focus on ligands that have affinity for the kinase EGFR. To run this experiments we will use kinoml.features.ligand.MorganFingerprintFeaturizer, which means that we will only use ligand information to train our model and run our experiments. This notebook is divided into two parts, the first part is about featurizing the dataset and the second part is the actual experiment.

1. Featurize the dataset

Any machine learning model will expect tensorial representations of the chemical data. This notebooks provides a workflow to achieve such goal.

kinoml.dataset.DatasetProvider objects need to be available to deal with your collection of raw measurements for protein:ligand systems. These objects are, roughly, a list of kinoml.core.BaseMeasurement, each containing a set of .values and a some extra metadata, like the system objects to be featurized here.

In ligand-based models, protein information is only considered marginally, and most of the action happens at the ligand level. Usually starting with a string representation such as SMILES, or a database identifier such as a PubChem ID, these are promoted to (usually) RDKit objects and then transformed into a tensor of some form (e.g. fingerprints, molecular graph as an adjacency matrix, etc).

Available featurizers can be found under kinoml.features.

# If this is the template file (and not a copy) and you are introducing changes,
# update VERSION with the current date (YYYY.MM.DD)
VERSION = "2023.11.06"

#fuction to obtain current working path to ouput results
def main():
    parameters["HERE"] = str(nbout.parent.resolve())

HERE = _dh[-1] #current path

✏ Define hyper parameters

Now we will define the parameters of our featurization pipeline. Note that you can adapt these parameters to your data and any experiments you want to run. If you use a different dataset, please make sure it is processed (e.g. no empty values, repeated entries, etc…)

# Parameters
DATASET_CLS = "kinoml.datasets.chembl.ChEMBLDatasetProvider"
DATASET_KWARGS = {
    "path_or_url": "../data/filtered_dataset_EGFR.csv", #your dataset
    "measurement_types": ["pIC50", "pKd", "pKi"], #the type of measurements you are interested in
    "uniprot_ids": ["P00533"], #the kinase
    "sample": 3000, #number of samples you want to work with, to run the notebook faster you can pick a smaller number
}
PIPELINES = {
    "ligand": [
        [
            "kinoml.features.ligand.MorganFingerprintFeaturizer",
            {"nbits": 1024, "radius": 2},
        ]
    ]
}
PIPELINES_AGG = "kinoml.features.core.TupleOfArrays"
PIPELINES_AGG_KWARGS = {}
FEATURIZE_KWARGS = {"keep": False}
GROUPS = [
    [
        "kinoml.datasets.groups.CallableGrouper",
        {"function": "lambda measurement: type(measurement).__name__"},
    ]
]
TRAIN_TEST_VAL_KWARGS = {"idx_train": 0.8, "idx_test": 0.1, "idx_val": 0.1}
#HERE = "."

⚠ If you are adapting this notebook to your own dataset, you should not need to modify anything from here 🤞

---

Define key paths for data and outputs:

from pathlib import Path

HERE = Path(HERE)
for parent in HERE.parents:
    if next(parent.glob(".github/"), None):
        REPO = parent
        break

# Generate paths for this pipeline
featurizer_path = []
for name, branch in PIPELINES.items():
    featurizer_path.append(name)
    for clsname, kwargs in branch:
        clsname = clsname.rsplit(".", 1)[1]
        kwargs = [f"{k}={''.join(c for c in str(v) if c.isalnum())}" for k,v in kwargs.items()]
        featurizer_path.append("_".join([clsname] + kwargs))

OUT = HERE / "_output"  / "__".join(featurizer_path) / DATASET_CLS.rsplit('.', 1)[1]
OUT.mkdir(parents=True, exist_ok=True)

print(f"This notebook:           HERE = {HERE}")
print(f"This repo:               REPO = {REPO}")
print(f"Outputs in:               OUT = {OUT}")

This notebook:           HERE = /home/raquellrdc/Desktop/postdoc/kinoml_tech_paper_final/kinoml/examples/experiments/ligand-only-morgan1024-EGFR
This repo:               REPO = /home/raquellrdc/Desktop/postdoc/kinoml_tech_paper_final/kinoml
Outputs in:               OUT = /home/raquellrdc/Desktop/postdoc/kinoml_tech_paper_final/kinoml/examples/experiments/ligand-only-morgan1024-EGFR/_output/ligand__MorganFingerprintFeaturizer_nbits=1024_radius=2/ChEMBLDatasetProvider

# Nasty trick: save all-caps local variables (CONSTANTS working as hyperparametrs) so far in a dict to save it later
_hparams = {key: value for key, value in locals().items() if key.upper() == key and not key.startswith(("_", "OE_"))}

Setup is finished, start working

from warnings import warn
import os
import sys
from pathlib import Path
from datetime import datetime

import numpy as np
import awkward as ak

from kinoml.utils import seed_everything, import_object
seed_everything();
print("Run started at", datetime.now())

Run started at 2023-11-06 10:51:16.674245

Load raw data

This import_object function allows us to take a str containing a Python import path (e.g. kinoml.datasets.chembl.ChEMBLDatasetProvider) and obtain the imported object directly. That’s how we can encode classes in JSON-only papermill inputs.

See the help message import_object? for more info. Note that you need an OE license

dataset = import_object(DATASET_CLS).from_source(**DATASET_KWARGS)
dataset

/home/raquellrdc/anaconda3/envs/kinoml_env/lib/python3.9/site-packages/pandas/core/computation/expressions.py:21: UserWarning: Pandas requires version '2.8.0' or newer of 'numexpr' (version '2.7.3' currently installed).
  from pandas.core.computation.check import NUMEXPR_INSTALLED

<ChEMBLDatasetProvider with 3000 measurements (pIC50Measurement=2826, pKdMeasurement=53, pKiMeasurement=121), and 3000 systems (KLIFSKinase=1, Ligand=3000)>

#visualise your dataset!

df = dataset.to_dataframe()
df

	Systems	n_components	Measurement	MeasurementType
0	P00533 & CC(=O)c1ccccc1-n1c(-c2ccccc2)nc2cc(Cl...	2	6.142668	pIC50Measurement
1	P00533 & COc1cc(C=O)ccc1-c1cc2c(NCc3ccccc3)ncn...	2	8.221849	pIC50Measurement
2	P00533 & O=C(CCN1CCCCC1)Nc1ccc2ncnc(Nc3cccc(Br...	2	9.568636	pIC50Measurement
3	P00533 & C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc...	2	8.397940	pIC50Measurement
4	P00533 & N#Cc1cnc(Nc2cccc(Br)c2)c2cc(NC(=O)CCN...	2	5.161151	pIC50Measurement
...	...	...	...	...
2995	P00533 & CN1CCN(c2ccc(NC(=O)c3c(NCCc4cccc(Cl)c...	2	7.366532	pKiMeasurement
2996	P00533 & C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc...	2	8.835647	pKiMeasurement
2997	P00533 & Cc1ccc(CNc2nc(N)nc3[nH]c4cc(C)c(O)cc4...	2	5.246417	pKiMeasurement
2998	P00533 & COC1CCN(c2nccc(Nc3cc4[nH]c(-c5cn[nH]c...	2	7.119186	pKiMeasurement
2999	P00533 & Nc1nc(NCc2ccc(Cl)cc2)c2c(n1)[nH]c1ccc...	2	7.096910	pKiMeasurement

3000 rows × 4 columns

Featurize

Now, let’s convert the data set into somehting that is ML-readable!

# build pipeline
from kinoml.features.core import Pipeline

pipelines = []
for key, pipeline_instructions in PIPELINES.items():
    print(f"Building featurizer `{key}` with instructions:")
    featurizers = []
    for featurizer_import_str, kwargs in pipeline_instructions:
        kwargs = kwargs or {}  # make sure empty values (None, "") turn into {} so we can do **kwargs below
        print(f"  Instantiating `{featurizer_import_str}` with options `{kwargs}`")
        featurizers.append(import_object(featurizer_import_str)(**kwargs))
    pipelines.append(Pipeline(featurizers))
print("Resulting pipelines:", *pipelines)
aggregated_pipeline = import_object(PIPELINES_AGG)(pipelines, **PIPELINES_AGG_KWARGS)
print("Aggregated pipelines:", aggregated_pipeline)

Building featurizer `ligand` with instructions:
  Instantiating `kinoml.features.ligand.MorganFingerprintFeaturizer` with options `{'nbits': 1024, 'radius': 2}`
Resulting pipelines: <Pipeline([MorganFingerprintFeaturizer])>
Aggregated pipelines: <TupleOfArrays([Pipeline([MorganFingerprintFeaturizer])])>

%%capture --no-display
# to hide warnings

aggregated_pipeline.featurize(dataset.systems, **FEATURIZE_KWARGS);

[<ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CS(=O)(=O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(C(=O)/C=C/C(=O)NCCCN(C)C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C1>)>,
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 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ccc(-n2cc3c(-c4c[nH]c(-c5ccccc5)c4-c4ccccc4)nnc(O)c3n2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C1COc2cc3ncnc(Nc4cccc(F)c4)c3cc2N1CCCN1CCOCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCC(C)n1cnc2cnc(Nc3ccnc(N4CCC(OC)CC4)n3)cc21>)>,
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 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCN1CCN(CC/C=C/c2ccc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c(C#N)cnc3c2)CC1>)>,
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 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(C)c1ccc(Nc2nc(NC(=O)C(C)(C)C)nc3[nH]c4cccc(Cl)c4c23)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCOc1ccc(C(=O)Nc2nccc(-c3cccnc3)n2)cc1NC(=O)/C=C/CN(C)C>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C[C@@H](Nc1ncnc2[nH]c(-c3ccc(F)cc3)cc12)c1ccc(F)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Clc1ccc(COC(c2cccs2)c2cc3ccccc3nc2Cl)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CNC(=O)c1c([Se][Se]c2[nH]c3ccccc3c2C(=O)NC)[nH]c2ccccc12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C#Cc1cccc(Nc2ncnc3cc(OC4CCOCC4)c4c(c23)OCCO4)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=N#CC(C#N)=C(N)/C(C#N)=C/c1ccc(O)c([N+](=O)[O-])c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=N#C/C(=C\c1cc(O)c(O)c(CSCc2ccccc2)c1)C(N)=O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(Br)cc(-c2nn(C(C)C)c3ncnc(N)c23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cc(C)c(O)c(CN(Cc2ccc(O)cc2)C(=S)Nc2ccccc2)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=NS(=O)(=O)c1ccc(Nc2nc3ncnc(Nc4ccc(N5CCOCC5)c(Cl)c4)c3s2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=C(CN(C)C)C(=O)c1ccc(OS(=O)(=O)c2ccc(C(=O)O)c(O)c2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cccc(-n2c(=O)c(=O)n(C(C)C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccc(Cl)cc3Cl)[nH]c2n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(Nc1ccc2nccc(Nc3cccc(Cl)c3)c2c1)C1CCC2(CC1)OCC1(OO2)C2CC3CC(C2)CC1C3>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCn4cnnn4)cc3)ncc2[N+](=O)[O-])c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCCC2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCCCCCCCCCCCCCNC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCC(=O)NCCSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(C)n1nc(-c2ccc3cnccc3c2)c2c(N)ncnc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCOCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cc2c(Nc3ccc(F)c(C#N)c3)ncnc2cc1O[C@H]1CCOC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN(C)C/C=C/C(=O)Nc1ccc2c(C#N)cnc(Nc3cccc(Br)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CCCCC5)c(C)c4)nc32)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CO[C@H]1[C@@H](N(C)C(=O)c2cccc(Cl)c2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4>)>,
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 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CNC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCCN(CC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1)CCC>)>,
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 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=S=C(Nc1ccc(Cl)cc1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1>)>,
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 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCC(=O)N[C@H]1CC[C@@H](n2c(=O)c(-c3ccccc3Cl)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)CC1>)>,
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 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCCCCCC(=O)NO>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc(NN=C(C#N)C#N)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=[N+]([O-])c1cccc(Oc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)NC1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C)ccc32)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)/C=C/CN(C)C4CC4)cc23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN(C)c1ccc(CCCCCn2c3c(c4cc(OCCc5ccc(O)cc5)ccc42)CC(N)CC3)cc1.Cl.Cl>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCOc1cc2ncnc(N[C@@H](C)c3ccccc3)c2cc1NC(=O)[C@@H]1COC(=O)N1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cl.Clc1cccc(Nc2ncnc3ccccc23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(N2CCC(N3CCN(S(C)(=O)=O)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(Nc1cccc(Oc2ccc(Nc3ncnc4ccn(CCOCCO)c34)cc2Cl)c1)NC1CCCCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cccc(Nc2ncnc3cc4c(cc23)N(CCCN2CCCCC2)C(=O)CO4)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(/C=C/c1ccc(Br)cc1)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc(/C=C/C(=O)c2ccc(NC(=O)c3cc4cc5ccccc5nc4s3)cc2)cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncc(C#N)c(Nc3cccc(C(N)=O)c3)c2cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=S=C(NNc1nncc2ccccc12)Nc1ccccc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)C(c3ccc(Cl)cc3)C2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(C)n1nc(-c2cccc3[nH]ccc23)c2c(N)ncnc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cc(Nc2ncc3c(n2)N([C@H]2CCN(C(=O)CN(C)C)C2)C(=O)N(c2ccccc2Cl)C3)ccc1N1CCN(C)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(CCCCCCn1cc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)nn1)NO>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN1CCN([C@H]2CC[C@H](n3nc(-c4ccc(Nc5nc6cccc(Cl)c6o5)c(F)c4)c4c(N)ncnc43)CC2)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(N(C)CCN(C)C)c(NC(=O)C=C(C)C)cc1Nc1nc2c(c(-c3cn(C)c4ccc(F)cc34)n1)CS(=O)(=O)CC2>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCc1c(C(=O)NC(CO)Cc2ccccc2)[nH]c2ccc(C(F)(F)F)cc12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CO/N=C/c1c(N)ncnc1Nc1ccc2[nH]c(Cc3cccc(F)c3)nc2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=NC(=S)N1N=C(c2ccc(F)cc2)CC1c1ccc2ccccc2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cccc(Cl)c1NC(=O)c1cnc(NC(=O)C2CC2)s1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(C)n1nc(-c2ccc3nc(NN)ccc3c2)c2c(N)ncnc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCOc1cc2ncnc(Nc3cccc(-c4ccco4)c3)c2cc1OCC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(=O)N1CC[C@H](Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)c3ncn(C(C)C)c3n2)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(CCl)Nc1ccc2ncnc(Nc3cccc(I)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Clc1ccc(Nc2cc(Nc3cccc(Cl)n3)ncn2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC1CCC(n2nc(-c3ccc(F)c(O)c3)c3c(N)ncnc32)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCCCCCCCCCCCCCCCCCCCNC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(NC3CC3c3ccccc3)c2cc1OCCCN(C)C>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COC[C@H]6CNCCO6)c45)ccc32)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCOC(=O)CCCC(=O)Nc1cc(Nc2cccc(Cl)c2)ncn1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=C(C)C(=O)Cc1ccc2ncnc(Nc3cccc(Br)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cc2cc(Nc3ccnc4cc(-c5ccc(CNCCO)cc5)sc34)ccc2[nH]1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/NCC(F)(F)F>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cccc(-c2c[nH]c3nccc(-c4[nH]c(CCCO)nc4C(F)(F)F)c23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=N#Cc1cnc2ccc(-c3ccc(CN)cc3)cc2c1N[C@@H]1C[C@H]1c1ccccc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)N1CCC[C@@H](N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2c(Nc3ccc(C#N)cc3)ncnc2cc1OCCCN1CCC(c2ccccc2)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CN1CCC[C@@H]1C(N)=O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1ccccc1NC(=O)/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc(C(/C=C/c2ccccc2Cl)=N\NC(N)=S)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CNC(=O)c1c(SSc2[nH]c3ccccc3c2C(=O)NC)[nH]c2ccccc12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ncc([N+](=O)[O-])n1CCOC(=O)/C=C/c1ccccc1F>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=N#CC(C#N)=C1CCc2c1ccc(O)c2O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN(/N=N/c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1)C(=O)Oc1ccc([N+](=O)[O-])cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1ccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-n3nccn3)n2)c(OC)cc1N1CCOCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Oc1ccc(CNc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=c1ccc(OCc2nnc(Cc3nc4ccccc4[nH]3)o2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCNC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ccn2ncnc(Nc3ccc4c(cnn4Cc4ccccn4)c3)c12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=c1ccc(Cn2ncc3cc(Nc4ncnn5ccc(COC[C@@H]6CNCCO6)c45)ccc32)nc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cccc(-c2cn(C3CCN(CCO)CC3)c3ncnc(N)c23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN(C)CCN(C)c1c(Br)cccc1Nc1ncnc2ccncc12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=OCCN(CCO)CCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1nn2c(=O)cc(-c3ccccc3)[nH]c2c1/N=N/c1ccc2c(c1)OCO2>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1C.Cl>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCc1c(C(N)=O)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1cccc2c(Nc3cccc(Br)c3)ncnc12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ccc(N(C)C(=O)c2ccccc2)cc1Nc1nccc(-c2cccnc2)n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cccnc34)n2)c(OC)cc1N(C)CCNC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/N1CCOCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=N#CC(C#N)=Cc1cc[nH]n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(OC)cc3)n2-c2ccccc2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C[C@@H](Nc1ncnc2sc(-c3ccc(F)c(C=O)c3)cc12)c1ccccc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=OB(O)c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(C)N(CC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1)C(C)C>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COCC(=O)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Brc1cccc(Nc2ncnc3sc4c(c23)CCCC4)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cc(Nc2ncnc(-c3cn(C)c4ccccc34)c2OC)c(OC)cc1N(C)CCN(C)C>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COCC(C)Oc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2c2c1OCCO2>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COC[C@@H](Nc1ncnc2oc(-c3ccccc3)cc12)c1ccccc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(Cc1ccc(Br)cc1)NS(=O)(=O)c1ccccc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ncc(-c2nn(C(C)C)c3ncnc(N)c23)c(OC)n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C1COc2cc3ncnc(Nc4ccccc4)c3cc2N1CCCN1CCOCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2c(Nc3ccc(NC(=O)[C@@H](c4ccccc4)N4Cc5ccccc5C4=O)cc3F)ncnc2cc1OCC1CCN(C)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(Cc2ccccc2F)nn1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc(C(=O)NCCN(C)C)cc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2s1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cc(Oc2ccc(Nc3ncnc4cc(C#C[C@@H]5C[C@@H](OC(=O)N6CCOCC6)CN5)sc34)cc2Cl)no1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Fc1ccc(COC(c2cccs2)c2cc3ccccc3nc2Cl)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN(C(=O)N(CCCl)N=O)c1ccc2ncnc(Nc3cccc(Br)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC1(C)OOC2(CCC(C(=O)Nc3ccc4ncnc(Nc5cccc(Cl)c5)c4c3)CC2)OO1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C#Cc1cccc(Nc2ncnc3ccc(-c4ccc(CO)o4)cc23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COC[C@H]1Oc2cc3ncnc(Nc4cccc(Cl)c4)c3cc2O[C@@H]1COC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCOC(=O)N1CCN(CCC(=O)Nc2cccc(Oc3nc(Nc4ccc(N5CCN(C)CC5)cc4OC)ncc3Cl)c2)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN(C)CCCOC(=O)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=[O-][S+]1CCN(Cc2ccc(-c3cc4c(Nc5ccc(OCc6cccc(F)c6)cc5)ncnc4cn3)o2)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCN(CC)C/C=C/C(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cn1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCN(C/C=C/C(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1)CCO>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=NP(=O)(OCCCOc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)N(CCCl)CCCl>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(c1ccccc1)c1cccc(NC(=O)c2cc3ccccc3[nH]2)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OC[C@@H]1CCCN(C)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C[C@@H](Nc1[nH]cnc2nc(-c3ccccc3)cc1-2)c1ccccc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cc(NS(=O)(=O)c2ccc(Nc3nncc4ccccc34)cc2)no1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCCC3)c2)n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2c(NCc3ccccc3)ncnc2cc1O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCOC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CC(C)(C)C2)C1c1c(C)nn(-c2ccc(Cl)cc2)c1Cl>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=N#CC(C#N)=C1CCc2cc(O)c(O)cc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCOc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccccc2NC(=O)COCc2ccccc2)n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ccccc1-c1cn(-c2ccccc2)c2ncnc(N)c12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cc(F)cc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cl.c1ccc(Nc2[nH]cnc3c4ccccc4nc2-3)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(Cl)c4)nc32)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=S=C(NCc1ccccc1)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Brc1cccc(Nc2ncnc3cc(NCCCn4ccnc4)ncc23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)ncc2F)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OCCCN1CCNCCNCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCOc1ccc(CNC(C)C)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(=O)NCCNCc1ccc(-c2cc3nccc(Nc4ccc5[nH]ccc5c4)c3s2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCn1nc(-c2ccc(OC)c(O)c2)c2c(N)ncnc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc(NC2CC2)nc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2c(Nc3ccc(NC(=O)Nc4ccc(Cl)cc4)c(Cl)c3)ncnc2cc1OCCCN1CCN(C)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cl.c1ccc(-c2cccc(Nc3ncnc4cc5c(cc34)OCCCO5)c2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cc2c(Cc3ccc(F)c(Cl)c3)ncnc2cc1OCCOCCCCO>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCOC(=O)C(=CNc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1)C(=O)OCC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN1CCN(Cc2ccc(C(=O)Nc3ccc(-c4cncc(C#N)c4Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)cc3)cc2)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(Nc1ccc(CN2CCCCC2)cc1)Nc1ccc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3)Cc3cnc(Nc4ccc(CCN5CCN(C)CC5)cc4)nc32)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C[C@H](COc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)N(C)C(=O)CO>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1ccc2ncnc(Cc3ccc(F)c(Br)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1ccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCCc1c(C(=O)OCC)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccccc2Cl)C3=O)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CS(=O)(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCCCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1Cl>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN(C)C/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)c(C#N)cnc2cn1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=NS(=O)(=O)c1ccc(Nc2nc3ncnc(Nc4c(F)cccc4F)c3s2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(Cc1cc(F)c(F)cc1F)Nc1cccc(Oc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc(C(=O)OC(C)Cn2c([N+](=O)[O-])cnc2C)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(/C=C(\C#N)C(N)=O)cc(CSCc2ccc(Cl)cc2)c1O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=NC(=O)c1cnc2ccc(C(=O)/C=C/c3ccc(Cl)cc3)cc2c1Nc1ccc(Br)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CNC(CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=NC(=O)Nc1ccc(C(=O)Nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(O)C(/N=C1/C=C(O)/C(=N\C(C(=O)O)C(C)O)C=C1O)C(=O)O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3OC)n2)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccccc3)C2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CCN(C(=O)N2CCNCC2)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(CCN1CCCCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(/C=C/CN1CCCC1)Nc1cc2c(Nc3ccc(Cc4ccccn4)cc3)ncnc2cn1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(C)C(CO)Nc1nc(Nc2ccc(N3CCNCC3)cc2)c2ncn(C(C)C)c2n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc(-c2cn(C3CCCC3)c3ncnc(N)c23)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CS(=O)(=O)CCNCc1ccc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3s2)o1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CS(=O)(=O)CCNCc1nc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cs1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CO/N=C/c1c(N)ncnc1Nc1ccc2c(c1)CCN2Cc1cccc(F)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(/C=C/CN1CCC(F)(F)C1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cl.NC1CCc2c(c3cc(OCCc4ccc(O)cc4)ccc3n2CCCCCc2ccccc2)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C[C@@H](Nc1ncnc2sc(-c3ccc(C(=O)O)cc3)cc12)c1ccccc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccc(F)cc34)n2)c(OC)cc1N(C)CC[N+](C)(C)[O-]>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1nc(Nc2cccc(Br)c2)c2ccn(Cc3ccc(Cl)cc3)c2n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OCC)nc32)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(C=O)ccc1-c1cc2c(NCc3ccccc3)ncnc2s1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(C=O)ccc1-c1cc2c(Nc3ccccc3)ncnc2s1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(NS(=O)(=O)c1ccc(F)cc1)c1cncc(Br)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC(=O)NO>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=c1csc(-c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cccc(Nc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(C)C>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=NC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5ccccn5)c4)c23)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(/C=C/c1ccccc1)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCN(CC)[C@@](C)(C#Cc1ncnc2cc(OC)c(OC)cc12)CC1CCCCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(Nc2ncnc3cc(OC)c(OC)cc23)cc(OC)c1.Cl>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCc1ccc(C(=O)/C=C\C(=O)O[C@H](CC=C(C)C)C2=CC(=O)c3c(O)ccc(O)c3C2=O)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COC1(CO)CCN(c2nccc(Nc3cc4c(cn3)nc(C)n4C(C)C)n2)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccccc1Nc1cc[nH]c(=O)c1-c1nc2c(C(C)C)ccc(C)c2[nH]1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)CC4=C(C)/C(=C\c5ccc([S+](C)[O-])cc5)c5ccc(F)cc54)c(OCCOC)cc23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)N1CC[C@@H](Nc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCCCN1CCOCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C#Cc1cccc(Nc2ncnc3ccc(NC(C)=O)cc23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=C(CN1CCNCC1)C(=O)c1ccc(OCc2ccccc2)cc1.Cl>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(=O)Nc1ccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN(C)/N=N/c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1SCCCN(CC)CC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=NS(=O)(=O)c1ccc(Nc2nc3ncnc(Nc4ccccc4)c3s2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ccccc1Nc1nc2cc(F)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ccc(NC(=O)c2ccc(N(CCCl)CCCl)cc2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CCOCC5)c(C)c4)nc32)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Fc1ccc2c(c1)CNc1c(Nc3cccc(Br)c3)ncnc1O2>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCN1CCCCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(CSC2)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CO[C@H]1[C@@H](N(C)C(=O)OC(C)(C)C)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC1CCN(C/C=C/C(=O)N2CCOc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc32)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN(CCO)c1cc2ncnc(Nc3cccc(Br)c3)c2cn1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)N1CC[C@@H](Nc2nc(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)cc23)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cc(F)cc(Nc2cc(NC(=O)Nc3c(Cl)cccc3Cl)ncn2)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(Cc1ccc(Cl)cc1)NS(=O)(=O)c1ccccc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)cc4)c3c2)o1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CO[C@H]1[C@@H](N(C)C(C)=O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1nccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccc(-c5cnn(C)c5)cc4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Fc1cccc(COc2ccc(Nc3ncnc4cc(-c5ccc[nH]5)sc34)cc2Cl)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cc(Nc2nccc(NC(=O)c3ccc(OC)c(OC)c3)n2)c(OC)cc1N1CCN(C)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(NCc3cccc(C)c3)c2cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(Br)c(/C=C2\CC(C)C/C(=C\c3nc(C)c(C)nc3C)C2=O)cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C1CSC(N/N=C/c2ccc(Br)cc2)=N1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C(=O)Nc1ccccc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cccc(Nc2cc(Nc3cccc(Br)c3)ncn2)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC/C=C\C(=O)Nc1cc(Nc2nc(C)cc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCC(=O)Nc1cccc(Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncc(C=O)c(Nc3cccc(Br)c3)c2cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCOCc1ccc2c(c1)nc(NC(=O)c1cccc(C(F)(F)F)c1)n2[C@H]1CC[C@H](O)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCC(=O)N1CCC[C@@H](n2c(=O)c(-c3cc(F)ccc3Cl)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(CCN1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)N(c1ccc(F)c(C)c1)c1ncnc2cc(OC)c(OCCCN3CCOCC3)cc12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc(OC)cc4)c3cc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cccc(/C=N/NC2=NC(=O)CS2)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN2CCCC2)CCO4)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ccc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1ncnc2c1c(-c1ccc(Br)c(O)c1)nn2C1CCCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(Cc2cccc(F)c2)nn1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)N1CCC[C@@H](Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=NP(=O)(OCCCCOc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1)N(CCCl)CCCl>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Oc1cccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(=O)N1N=C(c2ccc(C)c(C)c2)CC1c1ccccc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CNC(=O)c1c([Se][Se]c2c(C(=O)NC)c3ccccc3n2C)n(C)c2ccccc12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1nc(N)c2c(Nc3cccc(Cl)c3)[nH]nc2n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCC(=O)N1CC[C@H](N2C(=O)N(c3cccc(OC)c3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C#Cc1cccc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(Nc1cccc(Nc2cc(Nc3cccc(C(F)(F)F)c3)ncn2)c1)C1CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(Nc1cnn(-c2ccccc2)c1)c1cccc(NS(=O)(=O)c2ccccc2)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)N1CCC(CCO)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=OC[C@@H](Nc1ncnc2sc(-c3ccccc3)cc12)c1ccccc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=N#Cc1cnc(Nc2cccc(Br)c2)c2cc(NC(=O)CCN3CCOCC3)ccc12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=[N+]([O-])/C=C/c1ccc(O)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCCCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1C.Cl>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=N#C/C(=C/c1cc(Cc2ccccc2)c(O)c(Cc2ccccc2)c1)C(N)=O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN(C)C/C=C(\F)C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C/C(=N\Nc1ncc(Cl)c(Nc2cccc(NC(=O)/C=C/CN(C)C)c2)n1)c1ccc(F)cc1F>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1NC(C)CO>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(NS(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)nc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=NCCCCOCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C6COC6)CC5)c(C)c4)nc32)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=c1nc(Nc2ccc3[nH]ccc3c2)c2sccc2n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CCN(C(=O)[C@H](C)O)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(C)(CO)NCc1ccc(-c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1ccc2c(Nc3cccc(C(F)(F)F)c3)ncnc2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2c(Nc3c(F)cc(Cl)cc3F)ncnc2cc1OCC1CCNCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(F)c3)c3c(N)ncnc32)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cccc(NC(=O)Nc2nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3OC)ncc2Cl)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc(OC)c(Cc2cc3c(Nc4ccc(Cl)cc4F)nc(N)nc3[nH]2)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN(C)CCC(=O)c1ccc(OCc2ccccc2)c(O)c1.Cl>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(-n2cc(CN3CCNCC3)nn2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)cc(C(F)(F)F)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCOc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OCC.Cl>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCN(CC)CCNC(=O)c1cc2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2[nH]1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCN4CCOCC4)cc3)ncc2Cl)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CNc1ncc2ncnc(Nc3cccc(C)c3)c2n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ncc([N+](=O)[O-])n1CC(=O)NS(=O)(=O)c1ccccc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Fc1cccc(COc2ccc(Nc3ncnc4sc(-c5ccco5)cc34)cc2Cl)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(=O)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccccc1Cl>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CO>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(Br)c(/C=C2\CC(C)CC(=C\c3nc(C)c(C)nc3C)/C2=N/O)cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Clc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2SC3)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=OCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1ccc2c(c1)CNc1c(Nc3cccc(Br)c3)ncnc1O2>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCOc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1OCC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(-n2cc(CN3C[C@H](C)N[C@H](C)C3)nn2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN(CC(O)CO)c1c(Br)cccc1Nc1ncnc2ccncc12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Clc1cccc(Nc2[nH]nc3ncnc(Nc4cccc(Br)c4)c23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2c(Nc3ccc(C)c(Br)c3)ncnc2cc1OCCOCCNC(=O)Cn1cnc([N+](=O)[O-])n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCC1C(N)=O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCOc1cc2nccc(Nc3cccc(Br)c3)c2cc1NC(=O)/C=C/CN1CCOCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(CCl)OCCn1c(=O)oc2cc3ncnc(Nc4ccc(Oc5cccc(C(F)(F)F)c5)c(Cl)c4)c3cc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(=O)CC)CC4)cc3OC)ncc2SC)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C(=O)NNC(=O)CCN1CCOCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COC(=O)c1ccc(OC)c(-c2cc3c(N[C@H](C)c4ccccc4)ncnc3s2)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CO[C@H]1[C@@H](N(C)C(=O)c2cccc([N+](=O)[O-])c2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCCNCC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Clc1cccc(Nc2ncnc3nc(Nc4ccccc4)sc23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C[C@@H](Nc1ncnc2oc(-c3ccc(NCCN4CCCCC4)cc3)cc12)c1ccccc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Oc1ccc(C2CC(c3ccc(Br)cc3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccccc1NC(=O)/C=C/c1ccccc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(C4CCN(C)CC4)cc3)n2)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ccc(-n2cc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)cn2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CCCCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=C/c1ccc(CNCCS(C)(=O)=O)o1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=N#Cc1cnc(Nc2cccc(Br)c2)c2cc(NC(=O)c3ccco3)ccc12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(/C=C/CN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=c1ccc(CNc2ncnc3oc(-c4ccccc4)cc23)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cc(=O)n2nc(SCc3cccc([N+](=O)[O-])c3)nc2[nH]1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Fc1ccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)cc1Cl>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(C2=C(c3c[nH]c4ccccc34)CNC2=O)cc(OC)c1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC[C@@H](Nc1ncnc2sc3c(c12)CCN(C(=O)/C=C/CN(C)C)C3)c1ccccc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cn1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C1NC(=O)c2cc(Nc3ccc(O)cc3)c(Nc3ccc(O)cc3)cc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=NC(=O)CN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc(CC(=O)NS(=O)(=O)c2ccc(F)cc2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Brc1cccc(Nc2ncnc3c2NCc2ccccc2O3)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2c(Nc3ccc(-c4nc5ccc(Cl)cc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN1CCC(O)(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)o2)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cc(Nc2cc(-c3cn4c5c(cccc35)CCC4)nc(OC)n2)c(OC)cc1N(C)CCN(C)C>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C[C@@H](O)c1nc2cnc(Nc3ccnc(N4CC[C@H](O)[C@H](F)C4)n3)cc2n1[C@H](C)C(F)(F)F>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=OC[C@@H](Nc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12)c1ccccc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(CNC6CCNCC6)c45)ccc32)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Brc1cccc(Oc2ncnc3ccccc23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(/C=C/c1ccccc1)Nc1cc(F)cc(F)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(N)cc3)n2)n[nH]1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C/N=N/Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C[C@H](NC(=O)c1ccc(S(=O)(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2)cc1)C(=O)N[C@@H](C)C(=O)NCCN.Cl>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(C)n1nc(-c2ccc3occc(=O)c3c2)c2c(N)ncnc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(F)c4)nc32)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(=O)OCOC(=O)N(C)/N=N/c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc(C2=NN(C(N)=S)C(c3ccc4ccccc4c3)C2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N(C)CCN(C)C>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cccc(N2NC(=O)/C(=C/c3ccc(-c4ccccc4F)o3)C2=O)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=NC(=S)N/N=C(/C=C/c1ccccc1Br)c1ccccc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)c(Cl)c4)c3c2)cs1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=COC(=O)N(CCN(C)C)/N=N/c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=NC(=S)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1cccc2ccccc12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cccc(-c2nn(C(C)C)c3ncnc(N)c23)c1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(OC)c2c(=O)n(-c3cccc(C(=O)N4CCCCC4)c3)ccc2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(/C=C/c1ccccc1)Nc1cccc(Oc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CS(=O)(=O)Nc1ccc2c(c1)CNc1c(Nc3cccc(Br)c3)ncnc1O2>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=S(=O)(O)CCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1nc2c(c(Nc3cccc(Br)c3)n1)-c1ccccc1C2>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccc4ccccc4c3)[nH]c2n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C1Cc2cccc(Oc3ccc(Nc4ncnc5ccn(CCO)c45)cc3Cl)c2N1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCCCCCCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COC(=O)CN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN(C)c1ccc(Nc2ncnc3ccncc23)c(N)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COCCn1c(=O)oc2cc3ncnc(Nc4ccc(F)c(F)c4)c3cc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN(C)c1cc2ncnc(Nc3cccc(Br)c3)c2cc1[N+](=O)[O-]>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1nc2cnc(Nc3ccnc(N4CCC(S(C)(=O)=O)CC4)n3)cc2n1C(C)C>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(/C=C/CN1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CCN(C(C)=O)CC5)c(C)c4)nc32)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN(CCCl)C(=O)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(F)(F)F)c3)c3c(N)ncnc32)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COCCNCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C#Cc1cccc(Nc2ncnc3cc(OCCOC(=O)CC4=C(C)/C(=C/c5ccc([S+](C)[O-])cc5)c5ccc(F)cc54)c(OCCOC(=O)CC4=C(C)/C(=C/c5ccc([S+](C)[O-])cc5)c5ccc(F)cc54)cc23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1ncnc2c1c(-c1ccc3occc(=O)c3c1)nn2C1CCCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C1CSC(NN=C2CCCCCC2)=N1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CSCCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.Cc1ccc(S(=O)(=O)O)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C#Cc1cccc(Nc2ncnc3cc(OCC4CCCO4)c4c(c23)OCCO4)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=OCCCNCc1ccc(-c2cc3nccc(Nc4ccc5[nH]ccc5c4)c3s2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(Nc3ccccc3)c2cc1OC.Cl>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(C#CCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1nc(N(C)c2ccc(OC(C)C)cc2)c2cc(C)oc2n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCc1cc(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN(C)CCOc1ccc(/C=C/c2cc(-c3cc4c(=O)[nH]cnc4[nH]3)ccn2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc4c(ccn4Cc4ccccc4)c3)c21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCN(CC)[C@@](C)(C#Cc1ncnc2cc(OC)c(OC)cc12)CCc1ccccc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc(CNc2nc(N)nc3[nH]c4ccc(O)cc4c23)cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-c3ccn(C)n3)n2)c(OC)cc1N1CCC(N(C)C)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCNCc1cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2c1CC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C1Cc2ccc(Oc3ccc(Nc4ncnc5ccn(CCO)c45)cc3Cl)cc2N1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(NN2C(=O)/C(=C\c3cccs3)SC2=S)=N1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(/C=C/CNCC1COC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCCCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ncc([N+](=O)[O-])n1C/C(=N/NC(=O)c1ccc(N)cc1)c1ccc(Br)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(=O)OC(Cc1c(SSc2[nH]c3ccccc3c2CC(OC(C)=O)C(=O)NCc2ccccc2)[nH]c2ccccc12)C(=O)NCc1ccccc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCN1CCOCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCN(CC)[C@@](C)(C#Cc1ncnc2cc(OC)c(OC)cc12)Cc1ccncc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(Nc1ccc(Cl)cc1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cc2c(Cc3cccc(Br)c3)ncnc2cc1OCCCn1ccnc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(C)n1nc(-c2ccc(C#N)c(O)c2)c2c(N)ncnc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=N#C/C(=C\c1cc(O)c(O)c(Br)c1)S(=O)(=O)/C(C#N)=C/c1cc(O)c(O)c(Br)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cc2cc(Nc3ccnc4cc(-c5ccc(CNCCOCCO)cc5)sc34)ccc2[nH]1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)N1CCC(N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCCC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cccc(Nc2ncnc3ccc(NC(=O)NCCCl)cc23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CC6(CCN(C)CC6)C5)c(C)c4)nc32)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=FC(F)(F)c1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(/C=C/c1cccs1)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H](O)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCOC(=O)CNc1cccc(Oc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(C)n1nc(-c2cccc(C#N)c2)c2c(N)ncnc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(F)c3)c2cc1OCCCN1CCN(C)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc(-c2cn(-c3ccccc3)c3ncnc(N)c23)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC[N+](C)(C)[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4cncc5ccccc45)ccc23)c(OC)cc1N(C)CCN(C)C>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cccc(-n2c3nc(Nc4ccc(N5CCN(NC)CC5)cc4OC)ncc3c(=O)n3ccnc23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC1(C)OCc2c(Nc3n[nH]c(Cl)c3Cl)nc(-c3cn[nH]c3)nc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN1CCN(c2ccc(NC(=O)c3c(Nc4ccccc4Cl)cc[nH]c3=O)cc2)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=COC(=O)N(C)/N=N/c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN(C)CCOc1ccc(Nc2ncc3nc(Sc4ccc(F)cc4)n(C4CCOCC4)c3n2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCC(=O)N1CC[C@H](N2C(=O)N(c3ccc(F)cc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2[C@@H]1CCNC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=c1c(-c2cccc(Cl)c2)coc2cc(O)cc(O)c12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)N1CCC[C@@H](n2nc(C3CC3)c3c(N)ncnc32)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1C.Cl>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ccc(C(=O)NS(=O)(=O)c2ccc(Br)cc2)c(Cl)n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=C/c1ccc(CNCCS(C)(=O)=O)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)N1CC[C@@H](N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)C(F)(F)O4)n2)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)Cc6ccccc6)c5)nc5sccn45)n3)cc2)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cn1nc(-c2ccc(Br)c(O)c2)c2c(N)ncnc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)NNc4ccccc4)cc32)c(C)c1CCC(=O)O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CNC1CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cccc(Oc2nc(Nc3n[nH]c4ccccc34)cc(N3CCN(C(C)=O)CC3)n2)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ccc(Oc2ccc(Nc3ncnc4[nH]nc(OCCN5CCC(O)CC5)c34)cc2F)cn1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CCn1nc(-c2ccc(OCC)c(OC)c2)c2c(N)ncnc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COCCOc1cc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OCCOC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Fc1ccc(Nc2ncnc3ccc(-c4cnn(C5CCNCC5)c4)cc23)cc1Cl>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CO[C@H]1[C@@H](N(C)C(=O)C(F)(F)F)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CCN(C)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=OCCn1ccc2ncnc(Nc3ccc(Oc4cccc5[nH]ccc45)c(Cl)c3)c21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cccc(-c2cc3c(N[C@H](C)c4ccccc4)ncnc3s2)c1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1nc(Nc2ccc(Cl)cc2F)c2cc(CCc3ccccc3)[nH]c2n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cccc(-c2cn(C3CC(C(=O)NCCO)C3)c3ncnc(N)c23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(I)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CS(=O)(=O)O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(Nc1nccs1)[C@@H](c1cc(F)ccc1O)N1Cc2ccccc2C1=O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C1CSC(N/N=C/c2cccc(O)c2)=N1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN(C)C1CCN(c2ccc(Nc3cc4c(N5CCC(CO)CC5)nc(Nc5ccc(F)cc5)nc4cn3)nc2)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(NC(=O)CO)cc2)n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN1CCN(/N=C/c2c(N)ncnc2Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN(CCO)CCO>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccccc1/C=C/C(=N/NC(N)=S)c1ccccc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(Nc1nccs1)Nc1cc(-c2cccnc2)ccc1OC(F)(F)F>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(CN1CCC(CCO)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cn1ncc([N+](=O)[O-])c1C[N+](C)(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.[Br-]>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=NCCCSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCC(=O)Nc1cc2c(Nc3ccc(NS(=O)(=O)c4ccccc4)nc3)ncnc2cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(CCC1C(S)=Nc2ccccc21)NCc1ccccc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=N#CC1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)C1c1cc2ccccc2n2nnnc12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCCCCCCNC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1[nH]c2ncnc(NCc3ccccc3)c2c1C>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C1CSC(N2N=C(c3ccc(Cl)cc3)CC2c2ccc(Cl)cc2)=N1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ccc(C2=NN(C3=NC(c4ccccc4)CS3)C(c3cccc4ccccc34)C2)cc1C>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Oc1ccc(CN(Cc2cc(Br)cc(Br)c2O)C(=S)Nc2ccccc2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COCCOc1cc2ncnc(Nc3cccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c3)c2cc1OCCOC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC[C@H](O)CN1CCOCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(CO)c3)nc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC1(C)OCc2c(Nc3nsc4ccccc34)nc(-c3cn[nH]c3)nc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccccc1CNc1nc(N)nc2[nH]c3cc(C)c(O)cc3c12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc2c(c1)Oc1ncnc(Nc3ccc(F)c(Cl)c3)c1NC2>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(Br)c(Br)c(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2SC3)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCOc1cc2ncnc(Nc3cccc(-c4nc[nH]n4)c3)c2cc1OCC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COCCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(/C=C(\C#N)C(N)=O)cc(SCCCC(=O)O)c1O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COC1CCN(c2nccc(Nc3cc4c(ccc(=O)n4C(C)C)cn3)n2)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cccc(CN(Cc2ccc(F)cc2)C(=O)Nc2ccccc2)c1O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCCCCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(/C=C/c1cccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1)NO>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cccc(-c2cn(C3CCN(CC(=O)N(C)C)CC3)c3ncnc(N)c23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=N#Cc1cnc2cc(OC[C@H](O)CO)c(NC(=O)C3CSSC3)cc2c1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCOc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)[C@H]1COC(=O)N1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(C(=O)NCCN(C)C)ccc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2s1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc(N(CCCl)CCN/N=N/c2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)ncn1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1nc2c(Cc3ccc(F)c(Cl)c3)ncnc2cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCS(=O)(=O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(F)ccc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2s1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CNC(=O)[C@@H](C)N(C)Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COC(=O)CN(C)[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC1(C)OCc2c(Nc3n[nH]c4c(Cl)cc(F)cc34)nc(-c3cn[nH]c3)nc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COCCN(CCOC)S(=O)(=O)c1ccc(Nc2nc3ncnc(Nc4ccc(F)c(Cl)c4)c3s2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN(C)C/C=C/C(=O)NCCSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(Nc1ccncc1)Nc1cc(-c2cccnc2)ccc1OC(F)(F)F>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1ncnc2c1c(-c1ccc3cn[nH]c3c1)nn2C1CCCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1ccc2ncnc(Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN(C)c1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(N/N=C/c1cccs1)N1CCc2ncnc(Nc3ccc(F)c(Cl)c3)c2C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc(Nc2cc(NC(=O)c3ccccc3)ncn2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Fc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc3[nH]ccc23)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COC[C@@H](Nc1ncnc2oc(-c3ccc(OC)cc3)cc12)c1ccccc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C1N=C(N2CCC[C@H]2C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)S/C1=C/c1cccnc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CSc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C)ns2)n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cc(C)cc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)N1CC[C@H](Nc2nc(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)cc23)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C#Cc1cccc(Nc2ncnc3ccc(OCCCCNCCS(C)(=O)=O)cc23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN1CCN(c2ccc(Nc3ncc4nc(Sc5ccccc5)n([C@H]5CC[C@H](O)CC5)c4n3)cc2)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCOc1ccc(Nc2cc(NC(=O)c3ccccc3)ncn2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=N#CC(C#N)=C(C#N)c1cc(O)c(O)c(O)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(Nc1ccc(F)cc1)c1ccc(N(CCCl)CCCl)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCCCC3)c2)n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cccc(C)c1Nc1ncc(-c2ccc(OCC3CCCN(C)C3)cc2)n2cncc12.Cl>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C1CSC(N2N=C(c3ccc(Br)cc3)CC2c2ccc(Br)cc2)=N1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=NCCOCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc(-c2nn(C3CNC3)c3ncnc(N)c23)cc1O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN(C)CCCNC/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCc1c(C(=O)NC)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCn1ccnc1[N+](=O)[O-]>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN1C(=O)C(=C(C#N)C#N)c2cc(O)ccc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN(CC(O)C(O)C(O)C(O)CO)c1cc2ncnc(Nc3cccc(Br)c3)c2cn1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=c1csc(-c2nnc(Cc3nc4ccccc4[nH]3)o2)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Fc1ccc(-c2ncn(CCN3CCOCC3)c2-c2ccc3[nH]ncc3c2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COCOc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1Br>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc5c(ccn5CCc5ccccc5)c4)c3s2)C1)N1CCOCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CNC(=O)c1ccc(Sc2cccc(NC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)nc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc2c(c1)CNc1c(NCc3ccccc3)ncnc1O2>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(C=C(C#N)C#N)cc(C)c1O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCc1c(C(=O)NCCCn2ccnc2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC1(C)OCc2c(Nc3n[nH]c4c(C(F)(F)F)cccc34)nc(-c3cn[nH]c3)nc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cn1c(=O)c2[nH]c(SC/C(=N/O)c3ccc(Br)cc3)nc2n(C)c1=O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ccc(-c2csc(=N)n2CC(=O)N2CCOCC2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cl.O=[N+]([O-])c1ccc2sc3c(Nc4cccc(Br)c4)ncnc3c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc2c(Nc3cccc(Br)c3)ncnc2n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1ncnc2ncn(CC(=O)c3c[nH]c4ccccc34)c12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(-c2cc(C/C(=N/O)C(=O)NCCc3ccc(O)c(Br)c3)cc(Br)c2O)c1)=N\O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=OCCN(CCO)CCCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1nc2cnc(Nc3ccnc(N4CCC(C)(C(N)=O)C4)n3)cc2n1C(C)C>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN(C)C1CCN(c2ccc(Nc3cc4c(N5CCOCC5)nc(Nc5ccc(F)cc5)nc4cn3)nc2)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1C>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc(Nc2ncnn3ccc(CN4CCC(N)CC4)c23)cc1Cl>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Clc1cc(Nc2ncnc3[nH]nc(OCCN4CCCC4)c23)ccc1OCc1ccccn1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C[C@@H](Nc1ncnc2sc(Br)cc12)c1ccccc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCC(=O)N1CC[C@H](N2C(=O)N(c3cccc(OC(F)(F)F)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C1=CC2=C(Cc3nnc(Cc4nc5ccccc5[nH]4)o3)CNC2C=C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(C)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN(C)CCCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=C/c1ccc(CNC(C)C)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1ccc2ncnc(Nc3ccc(S(N)(=O)=O)cc3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3nc(SC)n(C)c3-c3ccc(F)cc3)ccn2)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)NCc1cccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc4[nH]c(-c5ccccc5)cc34)[nH]2)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C/N=N/Nc1ccc2ncnc(NCc3ccccc3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Oc1cccc(Nc2ccnc3[nH]c4ccccc4c23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C[C@@H](COc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)N(C)C(=O)CO>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cccc(Nc2ncnc3[nH]c(C)c(C)c23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C#Cc1cccc(Nc2ncnc3cc4oc(=O)n(CCCN5CCOCC5)c4cc23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3C)c2)cnc1N>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCCCCCCCNC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ccc(S(=O)(=O)NC(=O)c2ccc(C)nc2Cl)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCNc1ncc(C(=O)Nc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cn1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C[C@H](Nc1ncnc2c1sc1ccccc12)c1ccccc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2c(cc1OC)Nc1ncn(C)c(=O)c1C2>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CN4CCOCC4)cc3OC)ncc2Cl)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCc1ccc(Nc2ncnc3[nH]c(C)c(C)c23)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4ccc(F)cc4)ccc23)c(OC)cc1N(C)CCN(C)C>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1.Cl>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC/C=C\C(=O)Nc1cc(Nc2nc(C)cc(-c3cn(C)c4ccc(F)cc34)n2)c(OC)cc1N(C)CCN(C)C>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cccc(Nc2ncnc3ccncc23)c1NCCCN1CCOCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC1CCCCN1C/C=C/C(=O)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(C)n1nc(-c2ccc(O)cc2)c2c(N)ncnc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc(-c2nn(C[C@H](C)CO)c3ncnc(N)c23)cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=N#Cc1cc2c(N)ncnc2nc1NCCO>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(O)c1ccccc1-c1nnc(Cc2nc3ccccc3[nH]2)o1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cccc(-c2cn(C3CCC3)c3ncnc(N)c23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(-c3c[nH]c4ccc(Br)cc34)c2cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2c(cc1O)NC(=O)C2=C(C#N)C#N>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccc(-c4ccccc4)cc3)[nH]c2n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(=O)c1cccc(-c2nn(C(C)C)c3ncnc(N)c23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Fc1ccc(Nc2ncnc3ccc(C#Cc4cccs4)cc23)cc1Cl>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCCCN(CC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1)CCCC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(/C=C(\C#N)C(=O)O)ccc1O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Brc1cccc(Nc2[nH]cnc3nc4ccccc4c2-3)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2c(Nc3ccc(NC(=O)Nc4ccc(C)c(C)c4)c(Cl)c3)ncnc2cc1OCCN1CCCCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncc(C#N)c(Nc3cc(Cl)c(O)c(Cl)c3)c2cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(Nc2ncnc3[nH]nc(OCCN4CCC(O)CC4)c23)ccc1OCc1cccc(F)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=FC(F)(F)c1cccc(Nc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(NC3CC3c3ccccc3)c2cc1O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccccc1-c1cc2c(NCc3cccs3)ncnc2s1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1c(Br)cccc1Nc1ncnc2ccncc12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(O[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c3s2)C1)N1CCOCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ccc(C2=NN(C(N)=S)C(c3ccc(O)cc3)C2)cc1C>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Oc4cccc(COc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)c4)n3)c(OC)c2)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCC(=O)N1CCC[C@@H](n2c(=O)c(-c3ccccc3Cl)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=c1oc2cc3ncnc(Nc4ccc(OCc5ccccn5)cc4)c3cc2n1CCCN1CCOCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OCCOC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=N#CC(C#N)=Cc1ccc(C=O)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN(C)C/C=C/C(=O)N1CCc2c(sc3ncnc(NCCO)c23)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCC/C=C\C(=O)Nc1cc(Nc2nc(C)cc(-c3cn(C)c4ccc(F)cc34)n2)c(OC)cc1N(C)CCN(C)C>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCOC(C)Oc1cc2ncnc(Nc3ccc(F)c(C#N)c3)c2c2c1OCCO2>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(Nc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1)Nc1cccc(Br)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COCC(=O)Nc1ccc2ncnc(Nc3cccc(I)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2c(Oc3ccc(C4SCC(=O)N4NC(=O)Nc4ccc(F)c(F)c4F)cc3)ccnc2cc1OCCCN1CCOCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(C)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C1NCc2cccc(Oc3ccc(Nc4ncnc5ccn(CCO)c45)cc3Cl)c21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1B1OC(C)(C)C(C)(C)O1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCCCCCCCCNC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cccnc3n2C)c(C(=O)Nc2ccccc2)c2cccnc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=N#CC(C#N)=Cc1ccc(NC(=O)CCC(=O)O)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(C)n1nc(-c2cc3ccccc3nc2Cl)c2c(N)ncnc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cccc(N2C(=O)C(Cc3ccc(F)cc3)N(C)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(/C=C/CNCc1ncccn1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1nc2c(c(Nc3ccc(F)cc3)n1)-c1ccccc1C2>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Fc1ccc(Nc2ncnc3nc(Nc4ccc(CN5CCCCC5)cc4)sc23)cc1Cl>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OCCC)nc32)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc(Cl)cc3)C2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2nc(Cl)nc(Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c2cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2cc(OC)c(OC)cc12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C[C@@H](c1ccccc1)n1ncc2cc(Nc3ncnn4ccc(COC[C@@H]5CNCCO5)c34)ccc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=c1ccc(CCNc2ccnc3oc4ccccc4c23)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1nc2cnc(Nc3ccnc(N4CC[C@H](O)C(F)(F)C4)n3)cc2n1C(C)C>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CS(=O)(=O)N1CCC[C@@H]1Cn1cc(-c2ccc3c(c2)OCO3)c2c(N)ncnc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1ncnc2c1c(-c1ccc3[nH]c(=O)ccc3c1)nn2C1CCCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=C=CCCCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(OC2CCOC2)c2c(Nc3ccc(F)c(Cl)c3)ncnc2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN(C)CCCCNc1c(Br)cccc1Nc1ncnc2ccncc12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(N=[N+]=[N-])cc2)n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(-c5ccsc5)ccc4F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COC(=O)c1ccc(CNC(=O)c2c(SSc3c(C(=O)NCc4ccc(C(=O)OC)cc4)c4ccccc4n3C)n(C)c3ccccc23)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cn1c(SSc2c(C(=O)NCC(=O)O)c3ccccc3n2C)c(C(=O)NCC(=O)O)c2ccccc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN1C(=S)C(C(=O)Nc2ccccc2)c2ccccc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc2[nH]ncc2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCOCC2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COC(=O)CNC(=O)c1ccc(Nc2ncnc3cc(OCCN4CCCCC4)c(OC)cc23)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cccc(Nc2ncnc3ccc(NC(=O)N(C)CCCl)cc23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=OCC(O)CNc1c(Br)cccc1Nc1ncnc2ccncc12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cccc(-c2cn(C3CCN(CCN(C)CCO)CC3)c3ncnc(N)c23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CNCC(O)COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Fc1ccc(C2=NN(c3ccccc3)C(c3cccc4ccccc34)C2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(O)CCc1c(SSc2[nH]c3ccccc3c2CCC(=O)O)[nH]c2ccccc12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccc(O)cc2)c1O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCN1CCN(C)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=N#C/C(=C/c1cc(O)ccc1O)C(=O)O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCOC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)C1c1cc2cc(C)ccc2n2nnnc12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(NC(=O)Nc2nccs2)cc(-c2cn(C)cn2)c1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCOC(C)Oc1cc2ncnc(Nc3ccc(C)c([N+](=O)[O-])c3)c2c2c1OCCO2>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(NCCCN1CCOC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2c(Nc3cccc(F)c3)ncnc2cc1OCCOCCNC(=O)Cn1cnc([N+](=O)[O-])n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccccc1-c1cc2c(NCc3ccncc3)ncnc2s1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1c(C(=O)NCCCN2CCN(C)CC2)[nH]c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=NS(=O)(=O)c1ccc(Nc2nc3ncnc(Nc4ccc(F)c(Cl)c4)c3s2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=OCCn1ccc2ncnc(Nc3ccc(Oc4cccc5[nH]ncc45)c(Cl)c3)c21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCc1c(NC(=O)OCCn2ccnc2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(CCl)OCCn1c(=O)oc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Brc1cccc(Nc2ncnc3cc4c(cc23)OCCCSCCCO4)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ccc(-c2n[nH]c3ncnc(N)c23)cc1O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)N1CCCC(F)(F)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(OC)cc(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=N#CC(C#N)=C(C#N)c1ccc(O)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCC(=O)Nc1cc2c(Nc3ccc4c(c3)CCN4Cc3ccccn3)ncnc2cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)N1CCC[C@@H]1COc1nc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)nc2[nH]cc(-c3cncc(NC)n3)c12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCCCCCC(=O)ON[C@H](CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccccc2N=C=S)n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=NC(=O)COCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1cccc(-c2cc(=O)c3c(N)c(O)c(N)cc3o2)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN(C)Cc1ccc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3s2)[nH]1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(NCCCN1CCCC1=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1NC1CCCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(C)=CC[C@@H](OC(=O)/C=C\C(=O)c1ccc(C)cc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2c(C#N)cnc(Nc3cccc(Br)c3)c2cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Oc1nnc(-c2c[nH]c(-c3ccccc3)c2-c2ccccc2)c2cn(-c3ccc(Cl)cc3)nc12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CS(=O)(=O)N1CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)o2)CC1.Cc1ccc(S(=O)(=O)O)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncc(C#N)c(Nc3cccc(SC)c3)c2cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2c(Nc3ccc(NC(=O)c4ccccc4Cl)cc3)ncnc2cc1OCc1ccccc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCNC(=O)O[C@@H]1CN[C@@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COC/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Fc1ccc(-c2ncn(C3CCN(Cc4ccccc4)C3)c2-c2ccc3[nH]ncc3c2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc(Nc2cc3c(cc2Nc2ccccc2)C(=O)NC3=O)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc(-c2nn(C[C@@H](C)CO)c3ncnc(N)c23)cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ccc(C2CC(c3ccc(Cl)c(Cl)c3)=NN2C(N)=S)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)N1CC[C@@H](Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)c3ncn(C(C)C)c3n2)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN(c1cccc(Br)c1)c1nc(N)nc2[nH]c(Cc3ccccc3)cc12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc(-c2c3c4cc(OCCN(C)C)c(OCCN(C)C)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C#CCCn1cc(Nc2nc(OC[C@H]3CN(C(=O)C=C)C[C@@H]3OC)c3c(Cl)c[nH]c3n2)cn1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc(C2=NN(C3=NC(=O)CS3)C(c3ccc4ccccc4c3)C2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc(/N=C/c2c(N)ncnc2Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1c(C=O)cccc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2s1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(=O)N1CCN(C(=O)Cn2c(-c3ccc(Cl)cc3)csc2=N)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(/C=C/CCc3ccccc3)c2cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=NC(=S)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccc(F)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(N3CCc4ccccc43)c2cc1NC(=O)/C=C/CN1CCCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=N#Cc1ccc(-c2csc(N3N=C(c4ccc(N5CCCCC5)cc4)CC3c3ccc(Cl)cc3)n2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(Oc3cccc(Br)c3)c2cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-c3ccn(C)n3)n2)c(OC)cc1N(C)CCN(C)C>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cc(C(=O)Nc2nc3cccc(C)c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)ccn1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1cccc(CNC(=O)/C(C#N)=C/c2ccc(O)c(O)c2)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc(CO)cc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2s1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)NC1=CC=C2N=CN=C(Nc3cccc(Cl)c3)C21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(C)=CC[C@@H](OC(=O)/C=C\C(=O)c1ccc(C)cc1Cl)C1=CC(=O)c2c(O)ccc(O)c2C1=O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-n3cccn3)n2)c(OC)cc1N(C)CCN(C)C>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc(/C(CSc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)=N\O)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2nccc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/C(C)N(C)C>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncc(C#N)c(Nc3cccc(Cl)c3)c2cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCNC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCOc1cc(N)c(C(=O)Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cc1NC(=O)c1ccc(CN2CCN(C)CC2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cccc(C)c1-c1cc2cnc(N)nc2nc1NC(=O)NC(C)(C)C>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(O)CNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OCCCN1CCOCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc(C(=O)N(C)[C@H]2C[C@@H]3O[C@](C)([C@H]2OC)n2c4ccccc4c4c5c(c6c7ccccc7n3c6c42)C(=O)NC5)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c3c(c2CCC(=O)O)CCCC3)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C#Cc1cc(Nc2ncnc3cc(OC)c(OC)cc23)ccc1F>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(/C=C/C(=O)NCCCn1ccnc1)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCCCC(O)CN(C)[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cc(=O)n2nc(SCc3ccc(Cl)cc3Cl)nc2[nH]1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CC(C(N)=O)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1Cl.Cl>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3O)c2cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C#Cc1cccc(Nc2ncnc3cc(O[C@H]4CCOC4)c(NC(=O)/C=C/CN4CCCCC4)cc23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN1CCN(C(=O)Cn2c(-c3ccc(Cl)cc3)csc2=N)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cn1ncc2cc(Nc3ncnn4ccc(CN5CCC(N)CC5)c34)ccc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ccc(-c2nnc(Cc3nc4ccccc4[nH]3)o2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1cccc2ncnc(Nc3cccc(Br)c3)c12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1nc(Nc2cccc(F)c2)c2cc(Cc3ccc(Cl)cc3Cl)[nH]c2n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Fc1ccc(Nc2ncnc3nn4ccccc4c23)cc1Cl>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1)C1CCC2(CC1)OCC1(OO2)C2CC3CC(C2)CC1C3>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=S(=O)(Nc1ncccn1)c1ccc(Nc2nncc3ccccc23)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1nc2cnc(Nc3ccnc(OCC(C)(C)C(N)=O)n3)cc2n1C(C)C>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc2c(c1)CNc1c(Nc3ccc(Cl)cc3)ncnc1O2>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCOC(=O)Nc1cc(Nc2ncnc3cc(OC)c(OC)cc23)ccc1C.Cl>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCOc1ccccc1NC(=O)/C=C/c1ccccc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccccc1C(=Cc1coc2nc(=N)[nH]c(N)c12)C(C)C>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc2c(c1)CCCN2c1nc(C)nc2oc(C)cc12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ccc(Oc2ccc(Nc3ncnc4[nH]nc(OCCN5CCC(O)CC5)c34)cc2C)cn1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccccc2N=[N+]=[N-])n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCNCc1ccc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)[nH]1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(/C=C/CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)Nc1ccc2c(Nc3cccc(Br)c3)ncnc2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCOP(N)(=O)N(CCCl)CCCl>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CNc1cc2ncnc(Nc3cccc(Br)c3)c2cc1N>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ccc(C2=NN(C(N)=S)C(c3ccccc3F)C2)cc1C>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCC(=O)Nc1cc2c(Nc3ccc(Cc4ccccn4)cc3)ncnc2cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=OCc1cccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3s2)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCC1CCNCC1.Cl>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(CCc1c(SSc2[nH]c3ccccc3c2CCC(=O)NCCc2ccccc2)[nH]c2ccccc12)NCCc1ccccc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCCCCn1ccnc1[N+](=O)[O-]>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN1CCN(C/C=C/C(=O)Nc2cc3c(Nc4ccc(Cc5ccccn5)cc4)ncnc3cn2)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ccc(C2CC(c3ccc(C)c(C)c3)=NN2C(N)=S)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COC1CCN(c2nccc(Nc3cc4c(cn3)ncn4C3CCCC3)n2)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(CN1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CO/N=C/c1c(N)ncnc1NCc1ccc(F)c(Cl)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN(C)CCCCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(NC(C)=O)cc4)nc32)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cccc(Nc2ncnc3cc4c(cc23)N(CCCN2CCOCC2)C(=O)CO4)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(/C=C2\CCC/C(=C\C3CCCCC3)C2=O)cc(OC)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)N1C[C@H](F)[C@@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc(-c2cc3c(NCc4ccccc4)ncnc3o2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(/C=C/CN1CCOCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(Nc3ccccc3Br)c2cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)c1cccc2c1OCCO2>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCOc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(Nc3ccc(F)cc3)c2cc1OC.Cl>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cccc(Nc2ncnc3cnc(N(C)C)cc23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(/C=C(\C#N)C(N)=O)cc(Sc2nc3ccccc3s2)c1O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CO[C@H]1[C@@H](N(C)C(=O)CCC(=O)O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1ccc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ccccc1Cc1cc2c(N(C)c3cccc(Br)c3)nc(N)nc2n1C>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Oc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)N(CCCN1CCOCC1)c1ccc2ncnc(Nc3cccc(Br)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cccc(Nc2ncnc3cnc(N(C)C)nc23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cc(C)c(C)c(-c2cc3cnc(NCCCN4CCN(C)CC4)nc3nc2NC(=O)NC(C)(C)C)c1C>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COCOCC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=NC(=O)CCC1C(S)=Nc2ccccc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COCCOc1cc2ncnc(Nc3ccc(F)c(C#N)c3)c2c2c1OCCO2>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)c(C(F)(F)F)c4)c3c2)o1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nc3sc(C)c(C)c3c2=O)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C1CSC(N2N=C(c3ccc(F)cc3)CC2c2ccc(F)cc2)=N1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2c(Nc3ccc(C)cc3F)ncnc2cc1OCC1CCN(C)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CNC(=S)N(C)[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C1CSC(N2N=C(c3ccncc3)CC2c2ccc(Br)cc2)=N1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CCCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2[C@H]1CCOC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(/N=N/c3ccc(F)c(Cl)c3)c2cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(C(C)(C)C)c3n2)C[C@H]1F>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=C(CN1CCOCC1)C(=O)c1ccc(OCc2ccccc2)cc1.Cl>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2c(Nc3cc(O)c(Cl)cc3F)ncnc2cc1OCC1CCN(C)CC1.Cl>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(Cc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(Br)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccccc1Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(N2CCC(C)CC2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CS(=O)(=O)CCNCc1nc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c3c2)cs1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccccc3)nc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CC[C@@H](N(C)C)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCCCCn1ccnc1[N+](=O)[O-]>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCC(=O)N1CC[C@@H](n2c(=O)c(-c3ccccc3Cl)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Fc1cccc(COc2ccc(Nc3cc(-c4ccccc4)ncn3)cc2Cl)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(O)C1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(NS(=O)(=O)c1ccc(Br)cc1)c1cccnc1Cl>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ncc([N+](=O)[O-])n1C/C(=N/NC(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCN(CC)C/C=C/C(=O)N1CCCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC1CCN(C)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN1CCN(Cc2ccc(Nc3nc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4s3)cc2)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(C)n1nc(-c2cccc(NS(C)(=O)=O)c2)c2c(N)ncnc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Fc1ccc(Nc2ncnc3c2NCc2cc(Br)ccc2O3)cc1Cl>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(N(C)CCN(C)C)c(NC(=O)/C=C\C(C)C)cc1Nc1nc(C)cc(-c2cn(C)c3ccc(F)cc23)n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(COc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)c2)n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CO[C@H]1[C@@H](N(C)C(=O)c2cccnc2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C[N+](C)(C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)Cc1ccccc1[N+](=O)[O-].[Br-]>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(Br)c(/C=C2\CN(C)C/C(=C\c3nc(C)c(C)nc3C)C2=O)cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ccc(Nc2ncnc3cc(OC(C)C)c4c(c23)OCCO4)cc1C#N>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COC(=O)COCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(N)cc4)nc32)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(C#CCO)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(Nc1ccncc1)Nc1cc(-c2cncnc2)cc(C(F)(F)F)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCN(C)CC1C(N)=O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(=O)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccc(Cl)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)N(C)c1nc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CO[C@H]1[C@@H](N(C)CC(=O)O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCC(=O)N1CC[C@H](N2C(=O)N(c3cccc(OC)c3F)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cccc(N2C(=O)N(C)Cc3cnc(Nc4ccccc4)nc32)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CNC(C)C)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ccc(C2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)CS2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(Nc3cccc(C#CC(C)(C)O)c3)c2cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(=O)Nc1cc2ncnc(NCc3ccccc3)c2cn1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C1CSC(N/N=C/c2cccc(F)c2)=N1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=N#C/C(=C\c1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1)C(N)=O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=NC(=O)CCc1c(SSc2[nH]c3ccccc3c2CCC(N)=O)[nH]c2ccccc12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=S(=O)(CCOCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)c1ccccc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cc(Nc2ncc3c(n2)N([C@H]2CCN(C(=O)C(C)(C)C)C2)C(=O)N(c2ccccc2Cl)C3)ccc1N1CCN(C)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCOC(=O)c1cn2ncnc(Nc3ccc4[nH]ncc4c3)c2c1CC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cccc(Nc2ncnc3cc(NCCCN4CCN(C)CC4)ncc23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1)c1cccc2c1OCCO2>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=OC[C@@H](Nc1ncnc2sc3c(c12)CCCC3)c1ccccc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cl.O=C(CCN1CCOCC1)c1ccc(OCc2ccccc2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCN(CC)CCC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4ccccn4)c3)c12)C(=O)N(C)C>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Fc1cc2ncnc(Nc3cccc(Br)c3)c2cn1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Br.Oc1ccc(-c2cc3c(NCc4ccccc4F)ncnc3[nH]2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(/C=C/c1ccccc1)Nc1ccccc1F>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCC/C=C\C(=O)Nc1cc(Nc2ncc(C#N)c(-c3cn(C)c4ccc(F)cc34)n2)c(OC)cc1N(C)CCN(C)C>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)/C(F)=C\CN1CCOCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ccc(-c2nc3cc(NC(=O)CCl)ccc3[nH]2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=OCCCCc1nc(-c2ccc(F)cc2)c(-c2ccnc3[nH]c(-c4ccccc4)cc23)[nH]1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C[C@@H](Nc1ncnc2oc(-c3ccccc3O)cc12)c1ccccc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Brc1cccc(Nc2ncnc3cnc(NCCCn4ccnc4)cc23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(/C=C/c4cc(C)cc(C)c4)cc3)ncc2F)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCOC(=O)/C=C/C(=O)Cc1ccc2ncnc(Nc3cccc(Br)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN(CC(O)CO)c1cc2ncnc(Nc3cccc(Br)c3)c2cn1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cc(Nc2ncc3c(n2)N([C@H]2CCN(C(=O)C(C)C)C2)C(=O)N(c2ccccc2Cl)C3)ccc1N1CCN(C)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC(O)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cl.NCCc1cn(CCCCCc2ccccc2)c2ccc(OCCc3ccc(O)cc3)cc12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCN(CC)c1ccc(Nc2cc3c(cc2Nc2ccc(N(CC)CC)cc2)C(=O)NC3=O)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=NC(=S)N1N=C(c2ccc(Br)c(Br)c2)CC1c1ccccc1Br>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C1Cc2c(cccc2Oc2ccc(Nc3ncnc4ccn(CCO)c34)cc2Cl)N1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCCCN(CCCC)C(=O)c1ccc(N(CCCl)CCCl)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN1CCN(Cc2ccc(NC(=O)c3cccc(NC(=O)c4cnc5[nH]ccc5c4)c3)cc2C(F)(F)F)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(C#CCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCC(=O)N1CC[C@H](N2C(=O)N(c3ccc(OC)cc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCN(c1ccc(OC)cc1)c1nc(C)nc2oc(C)cc12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC1(C)OB(c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)OC1(C)C>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(C(=O)CCCCCCCCCC(=O)N[C@H](C(=O)N2C[C@@H](O)C[C@@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)OCCCCCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC4)cc3OC)ncc2Cl)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(NCc1ccccc1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCCNCc1ccccc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Clc1ccccc1-c1nnc(Cc2nc3ccccc3[nH]2)o1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3ccc(Br)cc3)C2)cc1C>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cccc(N2C(=O)N(c3ccc(-c4ccccc4)cc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(Nc1ccccc1)NN1C(=O)c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C1=O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCCCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=NS(=O)(=O)c1ccc(NC(=S)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Brc1cccc(Nc2ncnc3cc4[nH]nnc4cc23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COC(=O)CN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=c1ccc2sc(-c3ccc(Nc4ncnc5[nH]cnc45)cc3)nc2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cc2[nH]c3nc(N)nc(NCc4cccc(Cl)c4)c3c2cc1O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=S=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCO>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1ncnc2c1ncn2-c1ccccc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Brc1cccc(Nc2ncnc3ccc4cc[nH]c4c23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3F)c2cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCC(=O)N[C@H]1CC[C@H](N2C(=O)N(c3ccccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN(C)CCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN(C)c1ccc(/C=C/C(=O)c2ccc3ncc(C(N)=O)c(Nc4ccc(Cl)cc4)c3c2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1ccc2ncnc(Nc3ccc(C(C)(C)C)cc3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(CCl)OCCn1c(=O)oc2cc3ncnc(Nc4ccc(N5CCCCC5)c(Cl)c4)c3cc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(C(F)(F)F)c5)cc4)c3c2)cs1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN(C)CCCCC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Nc1ncnc2c1c(-c1ccccc1)cn2C1CC(O)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=NC1CCN(Cc2ccn3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(C)(C)NC(=O)c1cccc(Oc2ccc(Nc3ncnc4ccn(CCO)c34)cc2Cl)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COC(=O)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc4sccc34)c(Cl)c2)NCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCOCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cccc(-c2nccc(Nc3cc(C)[nH]n3)n2)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCC(=O)Nc1cc2c(Nc3ccc4c(ccn4Cc4ccccn4)c3)ncnc2cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(OC)cc3OC)n2)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(CN1CCCC1)Nc1ccc2ncnc(Nc3ccc(Cl)cc3)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN1CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)o2)CC1.Cc1ccc(S(=O)(=O)O)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C1COc2cc3ncnc(Nc4cccc(C(F)(F)F)c4)c3cc2N1CCCN1CCOCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN(C)C/C=C/C(=O)Nc1cccc(Nc2nc(N/N=C/c3ccc(F)cc3)ncc2Cl)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C#Cc1cccc(Nc2ncnc3cc(OC(C)COC)c4c(c23)OCCO4)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=N#CC(C#N)=CNc1ccc(O)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(/C=C/c1ccccc1)Nc1cc(Cl)cc(Cl)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN[C@H](C)C(N)=O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Brc1cc2c(NCc3cccs3)ncnc2s1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(C2=C(c3c[nH]c4ccc(Br)cc34)C(=O)NC2=O)cc(OC)c1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCOc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccc(C)cc2)c1O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCOC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)C1c1cc2cc(Cl)ccc2n2nnnc12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=NC(=S)NNc1nncc2ccccc12>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Brc1cccc(Nc2ncnc3ccncc23)c1NCCCCN1CCOCC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(C#CCCN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CS(=O)(=O)CCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cc(Nc2nccc(NC(=O)c3cccc4ccccc34)n2)c(OC)cc1N1CCN(C)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=O=C(/C=C/CN1CCCCC1)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1ccc2ncnc(Nc3ccc(Br)cc3C)c2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Clc1cccc(CNc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc(C=C(C#N)C#N)ccc1O>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)cs3)C(c3ccc(C)cc3)C2)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=N#CCNCc1ccc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)o1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(F)(F)F)cc3)c3c(N)ncnc32)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)/C=C/CNC4CC4)cc23)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ccc(C2=NN(C3=NC(=O)CS3)C(c3cccc4ccccc34)C2)cc1C>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ncc([N+](=O)[O-])n1C/C(=N/NC(=O)c1ccc(O)cc1)c1ccc(Br)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2ncc(C#N)c(Nc3cccc(O)c3)c2cc1OC>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=N#Cc1cnc2cc3c(cc2c1Nc1cccc(Br)c1)OCO3>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1cc(Nc2ncc3c(n2)N([C@H]2CCN(C(=O)CC(C)C)C2)C(=O)N(c2ccccc2Cl)C3)ccc1N1CCN(C)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1cc2c(Nc3c(F)cc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CN(C)CCCNC(=O)/C=C/C(=O)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cccnc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(N(C)C)c4ccccc34)c3c(N)ncnc32)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Clc1ccc(C2=NN(c3ccccc3)C(c3cccc4ccccc34)C2)cc1Cl>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4ccnc(NC)c4)c23)CC1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)N[C@@H]1CCC[C@@H](n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C)ccc32)C1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)Nc1cccc(Nc2nc(N/N=C(\C)c3ccc(C)cc3)ncc2Cl)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Fc1cccc(Nc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=N#CC(C#N)=Cc1cc(O)c(O)c(O)c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COc1ccc2c(Nc3cccc(Br)c3)ncnc2c1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=C=CC(=O)NCCSc1nc(-c2ccc(F)c(C(F)(F)F)c2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=S=C(Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1)Nc1ncc(Cl)s1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(C)n1nc(-c2ccc3c(ccn3C(=O)OC(C)(C)C)c2)c2c(N)ncnc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CC(C)n1nc(-c2cc3cc(C=O)ccc3s2)c2c(N)ncnc21>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=COC(=O)c1ccc(-c2ccc(-c3ccccc3)cc2O)cc1>)>,
 <ProteinLigandComplex with 2 components (<KLIFSKinase name=P00533>, <Ligand name=CCO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1>)>,
 ...]

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic bonds are: [<openeye.oechem.OEBondBase; proxy of <Swig Object of type 'OEChem::OEBondBase *' at 0x7f81a718b1b0> >, <openeye.oechem.OEBondBase; proxy of <Swig Object of type 'OEChem::OEBondBase *' at 0x7f81a718ba20> >]

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 32, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 31, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 33, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 34, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 25, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 36, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 4, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 27, aromatic: False, chiral: True

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 16, name: , idx: 30, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 29, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 31, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 12, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 23, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 25, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 24, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 36, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 26, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 31, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 30, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 33, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic bonds are: [<openeye.oechem.OEBondBase; proxy of <Swig Object of type 'OEChem::OEBondBase *' at 0x7f81a7219e40> >, <openeye.oechem.OEBondBase; proxy of <Swig Object of type 'OEChem::OEBondBase *' at 0x7f81a7219510> >, <openeye.oechem.OEBondBase; proxy of <Swig Object of type 'OEChem::OEBondBase *' at 0x7f81a72194b0> >, <openeye.oechem.OEBondBase; proxy of <Swig Object of type 'OEChem::OEBondBase *' at 0x7f81a7219d80> >]

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 20, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 19, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 21, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 22, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 19, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 20, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 27, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 38, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 22, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 16, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 23, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 55, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic bonds are: [<openeye.oechem.OEBondBase; proxy of <Swig Object of type 'OEChem::OEBondBase *' at 0x7f81a71e6cc0> >]

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 15, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 16, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 30, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 20, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 21, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 28, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 42, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 16, name: , idx: 13, aromatic: False, chiral: True with bonds:
bond order: 2, chiral: False to atom atomic num: 7, name: , idx: 12, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 14, aromatic: True, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 15, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 16, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 33, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 33, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 44, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 34, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 18, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 37, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 16, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 17, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 32, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 17, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 31, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 30, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 29, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 36, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 31, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 12, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 23, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 59, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 14, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 35, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 18, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 17, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 35, name: , idx: 19, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 20, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 33, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 10, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 1, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 11, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 12, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 54, aromatic: False, chiral: False
Atom atomic num: 6, name: , idx: 27, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 26, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 28, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 29, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 65, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 13, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 12, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 35, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 22, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 52, aromatic: False, chiral: False
Atom atomic num: 6, name: , idx: 22, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 23, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 24, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 59, aromatic: False, chiral: False
Atom atomic num: 6, name: , idx: 30, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 29, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 31, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 71, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 15, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 29, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 15, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 16, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 30, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 8, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 9, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 28, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 25, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 35, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 16, name: , idx: 22, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 21, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 23, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 24, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 5, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: True, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 16, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 1, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 17, aromatic: True, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 23, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 22, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 30, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 24, aromatic: False, chiral: False
Atom atomic num: 7, name: , idx: 27, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 26, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 28, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 29, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 30, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 29, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 31, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 28, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 27, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 16, name: , idx: 32, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 29, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 48, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 20, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 19, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 21, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 26, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 18, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 35, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 16, name: , idx: 1, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 0, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 15, name: , idx: 1, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 0, aromatic: False, chiral: False
bond order: 2, chiral: False to atom atomic num: 8, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 27, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 33, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 34, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 35, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 13, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 44, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 16, name: , idx: 2, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 1, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: True, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 36, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 35, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 37, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 38, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 32, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 31, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 33, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 34, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 6, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 10, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 30, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 29, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 31, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 22, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 21, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 28, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 23, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 19, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 20, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 27, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 42, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 37, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 36, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 38, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 39, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 25, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 24, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 26, aromatic: False, chiral: False
Atom atomic num: 7, name: , idx: 28, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 27, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 29, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 30, aromatic: False, chiral: True
Atom atomic num: 6, name: , idx: 30, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 28, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 31, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 62, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 30, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 29, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 31, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 16, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 17, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 32, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 9, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 10, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 29, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 4, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 3, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 41, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 13, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 12, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 16, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 36, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 10, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 35, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 15, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 16, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 30, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 20, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 21, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 28, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 42, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 25, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 24, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 26, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 58, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 15, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 16, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 30, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 37, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 45, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 36, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 35, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 42, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 37, aromatic: False, chiral: False
Atom atomic num: 6, name: , idx: 40, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 39, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 41, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 42, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 69, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 13, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 12, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 16, name: , idx: 17, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 44, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 16, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 34, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 42, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 8, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 9, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 21, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 31, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 7, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 9, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 5, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 42, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 56, aromatic: False, chiral: False
Atom atomic num: 6, name: , idx: 20, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 19, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 21, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 25, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 66, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 32, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 31, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 33, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 34, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 26, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 25, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 27, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 58, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 22, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 21, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 23, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 24, aromatic: False, chiral: True

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 21, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 1, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 16, name: , idx: 25, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 22, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 36, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 9, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 10, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 41, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 16, name: , idx: 14, aromatic: False, chiral: True with bonds:
bond order: 2, chiral: False to atom atomic num: 7, name: , idx: 13, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: True, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 1, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 0, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 27, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 31, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 30, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 33, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 30, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 29, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 31, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 9, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 10, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 36, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 6, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 27, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 4, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic bonds are: [<openeye.oechem.OEBondBase; proxy of <Swig Object of type 'OEChem::OEBondBase *' at 0x7f823cfe34e0> >]

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 9, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 10, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 36, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 10, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 50, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 29, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 28, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 30, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 31, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 25, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 35, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 25, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 24, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 26, aromatic: False, chiral: False
Atom atomic num: 7, name: , idx: 29, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 28, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 30, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 31, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 25, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 24, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 26, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 27, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 60, aromatic: False, chiral: False
Atom atomic num: 6, name: , idx: 29, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 27, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 30, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 31, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 67, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 8, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 9, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 8, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 1, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 9, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 17, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 42, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 8, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 9, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 30, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 22, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 21, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 23, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 24, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 21, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 22, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 29, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 42, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 21, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 20, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 25, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 22, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 43, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 10, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 9, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 11, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 17, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 39, aromatic: False, chiral: False
Atom atomic num: 6, name: , idx: 19, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 20, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 30, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 47, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 5, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 17, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 16, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 18, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 47, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 1, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 0, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 16, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 33, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 34, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 35, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 28, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 27, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 29, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 30, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 1, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 0, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 3, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 24, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 32, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 31, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 33, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 34, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 17, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 36, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 7, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 8, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 11, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 10, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 16, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 16, name: , idx: 12, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 52, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 20, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 19, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 9, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 21, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 40, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 20, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 31, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 36, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 35, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 16, name: , idx: 40, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 37, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 62, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 9, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 47, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 15, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 16, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 30, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 13, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 11, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 21, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 55, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic bonds are: [<openeye.oechem.OEBondBase; proxy of <Swig Object of type 'OEChem::OEBondBase *' at 0x7f823cf485a0> >]

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 7, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 37, aromatic: False, chiral: False
Atom atomic num: 7, name: , idx: 7, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 8, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 10, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 9, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 11, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 1, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 12, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 15, aromatic: False, chiral: False
Problematic bonds are: [<openeye.oechem.OEBondBase; proxy of <Swig Object of type 'OEChem::OEBondBase *' at 0x7f823cee94b0> >]

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 52, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 51, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 58, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 53, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 108, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 33, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 34, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 35, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 28, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 27, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 29, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 30, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 5, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 34, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 13, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 33, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 33, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 34, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 35, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 11, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 10, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 25, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 12, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 43, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 1, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 39, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 8, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 9, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 15, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 16, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 30, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 8, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 9, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 10, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 18, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 17, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 27, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 19, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 54, aromatic: False, chiral: False
Atom atomic num: 6, name: , idx: 20, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 19, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 21, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 23, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 55, aromatic: False, chiral: False
Atom atomic num: 6, name: , idx: 23, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 20, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 24, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 25, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 59, aromatic: False, chiral: False
Atom atomic num: 6, name: , idx: 25, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 23, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 26, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 27, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 61, aromatic: False, chiral: False
Atom atomic num: 6, name: , idx: 27, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 25, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 18, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 28, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 63, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 6, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 8, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 25, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 24, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 26, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 58, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 21, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 22, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 29, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 42, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 16, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 33, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 22, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 21, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 23, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 24, aromatic: False, chiral: True

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 5, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 13, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 12, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 14, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 33, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 11, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 10, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 16, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 16, name: , idx: 12, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 53, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 16, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 37, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 17, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 47, aromatic: False, chiral: False
Atom atomic num: 6, name: , idx: 20, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 19, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 21, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 37, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 54, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 6, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 8, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 7, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 36, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 10, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 36, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 25, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 38, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 22, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 21, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 26, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 23, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 42, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 15, name: , idx: 22, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 21, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 23, aromatic: False, chiral: False
bond order: 2, chiral: False to atom atomic num: 8, name: , idx: 24, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 25, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 9, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 29, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 24, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 16, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 25, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 59, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 15, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 16, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 23, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 33, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 20, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 21, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 29, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 43, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 6, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 25, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 18, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 29, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 30, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 29, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 31, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 12, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 13, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 23, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 33, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 18, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 17, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 27, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 19, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 13, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 33, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 1, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 0, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: True, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 20, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 21, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 28, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 42, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 16, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 30, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 1, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 4, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 33, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 1, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 0, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 2, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 9, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 49, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 15, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 16, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 22, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 32, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 19, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 18, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 20, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 21, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 21, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 22, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 29, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 42, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 27, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 26, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 28, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 29, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 1, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 0, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: True, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 13, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 44, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 44, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 13, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 26, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 10, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 34, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 15, name: , idx: 1, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 0, aromatic: False, chiral: False
bond order: 2, chiral: False to atom atomic num: 8, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 36, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 15, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 16, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 23, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 33, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 15, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 16, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 32, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 32, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 31, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 33, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 34, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 19, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 13, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 20, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 45, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 6, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 28, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 15, name: , idx: 1, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 0, aromatic: False, chiral: False
bond order: 2, chiral: False to atom atomic num: 8, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 26, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 16, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 17, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 33, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 17, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 16, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 21, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 18, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 31, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 5, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 11, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 13, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 30, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 34, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 33, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 35, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 36, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 4, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 37, aromatic: False, chiral: False
Atom atomic num: 6, name: , idx: 8, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 9, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 42, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 10, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 9, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 11, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 17, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 39, aromatic: False, chiral: False
Atom atomic num: 6, name: , idx: 19, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 20, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 30, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 47, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 13, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 12, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 22, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 2, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 1, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 41, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 24, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 23, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 25, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 26, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 1, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 0, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 31, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 1, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 39, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 1, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 0, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 27, aromatic: False, chiral: False
Atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 1, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 4, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 21, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 29, aromatic: False, chiral: False
Atom atomic num: 6, name: , idx: 11, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 10, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 12, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 32, aromatic: False, chiral: False
Atom atomic num: 6, name: , idx: 15, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 11, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 16, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 17, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 34, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 16, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 30, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 5, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 26, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False
Atom atomic num: 6, name: , idx: 8, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 9, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 26, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 36, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 28, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 27, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 29, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 30, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 17, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 16, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 21, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 18, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 39, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 30, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 29, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 31, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 1, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 0, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 25, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 16, name: , idx: 31, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 30, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 33, aromatic: False, chiral: False
Atom atomic num: 16, name: , idx: 60, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 59, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 61, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 62, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 22, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 21, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 26, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 23, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 22, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 21, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 23, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 24, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 43, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 34, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 33, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 41, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 35, aromatic: False, chiral: False
Atom atomic num: 7, name: , idx: 38, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 37, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 39, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 40, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 21, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 12, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 37, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 1, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 0, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: True, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 31, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 30, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 33, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 28, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 27, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 29, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 30, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 1, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 27, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 17, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 16, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 21, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 18, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 31, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 15, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 16, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 31, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 3, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 1, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 18, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 32, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 31, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 33, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 34, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 8, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 9, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 10, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 35, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 16, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 33, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 21, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 22, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 29, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 42, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 10, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 9, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 11, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 12, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 37, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 16, name: , idx: 31, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 30, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 33, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 6, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 8, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 25, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 38, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 13, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 12, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 22, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 19, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 20, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 29, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 44, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 15, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 16, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 33, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 24, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 16, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 25, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 60, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 10, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 9, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 12, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 11, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 35, aromatic: False, chiral: False
Atom atomic num: 6, name: , idx: 12, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 11, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 10, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 13, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 38, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 22, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 21, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 23, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 39, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 5, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: True, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 33, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 34, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 35, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 21, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 22, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 30, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 43, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 35, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 34, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 36, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 37, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 10, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 9, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 11, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 12, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 38, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 16, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 34, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 5, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 1, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 44, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 13, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 30, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 15, name: , idx: 26, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 25, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 27, aromatic: False, chiral: False
bond order: 2, chiral: False to atom atomic num: 8, name: , idx: 28, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 29, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 32, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 31, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 33, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 34, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 72, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 30, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 29, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 31, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 25, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 35, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 32, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 31, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 33, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 34, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 18, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 29, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 15, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 16, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 36, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 13, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 33, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 32, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 31, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 39, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 33, aromatic: False, chiral: False
Atom atomic num: 7, name: , idx: 35, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 34, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 36, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 37, aromatic: False, chiral: True
Atom atomic num: 6, name: , idx: 37, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 35, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 38, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 39, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 74, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 4, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 25, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: False
Atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 25, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 34, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 32, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 31, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 33, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 34, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 13, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 11, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 22, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 56, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 16, name: , idx: 1, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 0, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 1, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 0, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 22, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 21, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 25, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 23, aromatic: False, chiral: False
Atom atomic num: 6, name: , idx: 25, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 24, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 22, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 26, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 45, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 22, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 32, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 20, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 19, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 21, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 20, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 21, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 28, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 42, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 1, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 35, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 39, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 34, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 1, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 0, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 36, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 42, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 55, aromatic: False, chiral: False
Atom atomic num: 6, name: , idx: 20, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 19, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 21, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 25, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 65, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 35, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 5, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 16, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 9, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 13, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 45, aromatic: False, chiral: False
Atom atomic num: 6, name: , idx: 22, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 21, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 23, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 24, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 48, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 33, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 34, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 35, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 13, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 47, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 1, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 0, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 23, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 27, aromatic: False, chiral: False
Atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 23, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 32, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 5, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: True

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 10, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 31, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 14, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 23, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 9, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 20, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 10, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 36, aromatic: False, chiral: False
Atom atomic num: 7, name: , idx: 12, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 11, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 13, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 20, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 22, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 16, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 23, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 54, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 17, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 28, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 10, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 9, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 11, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 12, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 16, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 17, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 18, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 14, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 21, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 25, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 36, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 15, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 16, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 31, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 30, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 29, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 38, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 31, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 12, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 13, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 23, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 33, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 11, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 12, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 21, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 32, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 22, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 16, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 23, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 54, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 25, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 35, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 1, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 39, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 43, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic bonds are: [<openeye.oechem.OEBondBase; proxy of <Swig Object of type 'OEChem::OEBondBase *' at 0x7f823cc5bc00> >, <openeye.oechem.OEBondBase; proxy of <Swig Object of type 'OEChem::OEBondBase *' at 0x7f823cc5bcc0> >]

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic bonds are: [<openeye.oechem.OEBondBase; proxy of <Swig Object of type 'OEChem::OEBondBase *' at 0x7f823cbb9d20> >]

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 33, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 34, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 35, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 1, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 14, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 23, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 33, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 34, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 35, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 1, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 0, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: True, chiral: False
Atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 4, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 30, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 13, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 11, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 22, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 56, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic bonds are: [<openeye.oechem.OEBondBase; proxy of <Swig Object of type 'OEChem::OEBondBase *' at 0x7f823ccc3b10> >]

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 15, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 16, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 24, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 52, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 16, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 17, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 33, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 34, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 33, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 35, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 36, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 15, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 16, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 32, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 21, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 12, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 34, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 25, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 35, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 1, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 0, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 27, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 32, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 31, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 33, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 34, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 11, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 12, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 19, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 30, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 31, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 30, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 33, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 34, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 33, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 35, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 36, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 21, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 22, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 29, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 42, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 15, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 16, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 30, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 9, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 8, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 21, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 10, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 34, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 34, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 33, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 35, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 36, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 18, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 38, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 10, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 9, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 12, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 11, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 29, aromatic: False, chiral: False
Atom atomic num: 6, name: , idx: 12, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 11, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 10, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 13, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 32, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 5, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 16, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 17, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 33, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 33, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 34, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 35, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 36, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 35, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 37, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 38, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 1, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 0, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 13, aromatic: True, chiral: False
Atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 4, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 36, aromatic: False, chiral: False
Atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 38, aromatic: False, chiral: False
Atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 9, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 40, aromatic: False, chiral: False
Atom atomic num: 6, name: , idx: 9, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 10, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 11, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 42, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic bonds are: [<openeye.oechem.OEBondBase; proxy of <Swig Object of type 'OEChem::OEBondBase *' at 0x7f823c85be70> >]

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 22, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 16, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 23, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 53, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 4, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 34, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 30, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 29, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 31, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 1, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 0, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 28, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: False
Atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 25, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 36, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 17, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 28, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 15, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 16, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 26, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 36, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 17, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 16, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 26, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 18, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 24, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 12, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 37, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 33, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 34, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 35, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 16, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 25, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 17, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 26, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 25, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 10, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 27, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 56, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 22, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 21, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 28, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 23, aromatic: False, chiral: False
Atom atomic num: 7, name: , idx: 25, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 24, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 26, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 27, aromatic: False, chiral: False
Atom atomic num: 6, name: , idx: 28, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 27, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 22, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 29, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 53, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 1, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 0, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: True, chiral: False
Atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 4, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 30, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 33, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 34, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 35, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 11, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 10, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 16, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 16, name: , idx: 12, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 54, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 27, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 26, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 28, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 29, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 52, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 16, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 17, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 33, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 15, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 16, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 30, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 19, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 18, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 25, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 20, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 49, aromatic: False, chiral: False
Atom atomic num: 7, name: , idx: 23, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 22, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 24, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 25, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 11, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 12, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 19, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 30, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 13, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 28, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 43, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 6, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 10, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 31, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 30, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 25, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 16, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 15, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 20, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 17, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 30, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 30, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 29, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 31, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 16, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 30, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 19, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 20, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 27, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 42, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 1, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 0, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 26, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 25, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 24, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 26, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 57, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 3, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 4, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 16, name: , idx: 1, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 8, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 33, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 34, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 35, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 8, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 9, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 31, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 34, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 33, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 35, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 36, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 15, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 16, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 24, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 49, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 1, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 0, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 6, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 38, aromatic: False, chiral: False
Atom atomic num: 7, name: , idx: 6, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 1, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 13, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 11, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 18, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 51, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 26, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 25, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 27, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 28, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 45, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 24, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 23, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 33, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 25, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 59, aromatic: False, chiral: False
Atom atomic num: 6, name: , idx: 26, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 25, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 27, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 29, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 60, aromatic: False, chiral: False
Atom atomic num: 6, name: , idx: 29, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 26, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 30, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 31, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 64, aromatic: False, chiral: False
Atom atomic num: 6, name: , idx: 31, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 29, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 32, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 33, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 66, aromatic: False, chiral: False
Atom atomic num: 6, name: , idx: 33, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 31, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 24, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 34, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 68, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 1, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 0, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 23, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 22, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 24, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 25, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 45, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 18, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 17, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 13, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 19, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic bonds are: [<openeye.oechem.OEBondBase; proxy of <Swig Object of type 'OEChem::OEBondBase *' at 0x7f823cabdea0> >]

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 11, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 12, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 19, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 30, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 13, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 12, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 21, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: False
Atom atomic num: 6, name: , idx: 16, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 17, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 18, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 21, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 2, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 1, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 22, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 16, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 23, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 54, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 30, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 29, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 31, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 32, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 21, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 1, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 30, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 22, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 41, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 5, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 16, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 28, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 8, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 9, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 32, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 31, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 33, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 34, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 22, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 21, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 23, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 24, aromatic: False, chiral: True

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 7, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: True
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 9, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 54, aromatic: False, chiral: False
Atom atomic num: 7, name: , idx: 7, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 8, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 9, aromatic: False, chiral: True

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 16, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 15, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 17, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 18, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 36, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 7, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 25, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 36, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 3, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 10, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 32, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 31, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 41, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 33, aromatic: False, chiral: False
Atom atomic num: 6, name: , idx: 35, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 34, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 40, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 36, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 41, aromatic: False, chiral: False
Atom atomic num: 7, name: , idx: 38, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 37, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 39, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 40, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 14, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 13, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: True, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 33, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 27, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 26, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 28, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 29, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 8, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 36, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 7, name: , idx: 22, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 21, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 23, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 28, aromatic: False, chiral: True

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 5, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 13, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 38, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 3, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 7, name: , idx: 2, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 6, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 24, aromatic: False, chiral: False

Warning (not error because allow_undefined_stereo=True): OEMol has unspecified stereochemistry. oemol.GetTitle():
Problematic atoms are:
Atom atomic num: 6, name: , idx: 21, aromatic: False, chiral: True with bonds:
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 15, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 4, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 6, name: , idx: 22, aromatic: False, chiral: False
bond order: 1, chiral: False to atom atomic num: 1, name: , idx: 50, aromatic: False, chiral: False

Filter

Remove systems that couldn’t be featurized. Successful featurizations are stored in measurement.system.featurizations['last'] so we test for that key existence.

from kinoml.datasets.groups import CallableGrouper, RandomGrouper
grouper = CallableGrouper(lambda measurement: 'invalid' if 'last' not in measurement.system.featurizations else 'valid')
grouper.assign(dataset, overwrite=True, progress=False)
groups = dataset.split_by_groups()
if "invalid" in groups:
    _invalid = groups.pop("invalid")
    warn(f"{len(_invalid)} entries could not be featurized!. Possible errors:")
    warn(f"{_invalid[0].system.featurizations}")

Groups

Cumulatively apply groups.

groups[("valid",)] = groups.pop("valid")
if GROUPS:
    for grouper_str, grouper_kwargs in GROUPS:
        grouper_cls = import_object(grouper_str)
        ## We need this because lambda functions are not JSON-serializable
        if issubclass(grouper_cls, CallableGrouper):
            for k, v in list(grouper_kwargs.items()):
                if k == "function" and isinstance(v, str):
                    grouper_kwargs[k] = eval(v)  # sorry :)
        ## End of lambda hack
        grouper = grouper_cls(**grouper_kwargs)
        for group_key in list(groups.keys()):
            grouper.assign(groups[group_key], overwrite=True, progress=False)
            for subkey, subgroup in groups.pop(group_key).split_by_groups().items():
                groups[group_key + (subkey,)] = subgroup
print("10 groups to show keys:", *list(groups.keys())[:10], sep="\n")

10 groups to show keys:
('valid', 'pIC50Measurement')
('valid', 'pKdMeasurement')
('valid', 'pKiMeasurement')

Write tensors to disk

Output files are written to _output/<PIPELINE>/<DATASET>/<GROUP>.parquet files.

Each parquet will contain at least two array-like objects. The dimensionality of the parquet files is built as (systems, X_or_y, ...). For example, the first X vector for the first system is accessed like parquet[0, "0"]. Notice how the 2nd index is a string! (awkward design).

• "0" (X, featurized systems). See DatasetProvider.to_awkward for more info.

• "1" (y, associated measurements)

If X is composed of more than one array (e.g. connectivity matrix + node features), these are flattened to "0", "1", "2", and so on. y is ALWAYS the last one in that list (accessible via data.fields)

random_grouper = RandomGrouper(TRAIN_TEST_VAL_KWARGS)

parquets = []
for group, ds in sorted(groups.items(), key=lambda kv: len(kv[1]), reverse=True):
    indices = random_grouper.indices(ds)
    X, y = ds.to_awkward()
    parquet = ak.zip([*X, y], depth_limit=1)
    path = OUT / f"{'__'.join([g for g in group if g != 'valid'])}.parquet"
    parquets.append(path)
    ak.to_parquet(parquet, path)
    # TODO: Missing indices?

Preview generated Parquet files:

from kinoml.datasets.torch_datasets import AwkwardArrayDataset
awk = AwkwardArrayDataset.from_parquet(parquets[0])
awk

<Array [([0, ..., 0], 6.14), ..., ([...], ...)] type='2826 * (var * int64, ...'>

# X, y = awk[0]  # (multi-X) and y tensors for first system

# X

# y

print("Run finished at", datetime.now())

Run finished at 2023-11-06 10:51:51.390702

Reproducibility logs

# Free some memory first
del awk, parquets, groups, dataset

from kinoml.utils import watermark
w = watermark()

Watermark
---------
Last updated: 2023-11-06T10:51:51.400767+01:00

Python implementation: CPython
Python version       : 3.9.18
IPython version      : 8.15.0

Compiler    : GCC 12.3.0
OS          : Linux
Release     : 6.2.0-36-generic
Machine     : x86_64
Processor   : x86_64
CPU cores   : 16
Architecture: 64bit

Hostname: aleph

Git hash: d2352d6e07d594ed9fd973b544529f89feb82d78

numpy  : 1.26.0
sys    : 3.9.18 | packaged by conda-forge | (main, Aug 30 2023, 03:49:32)
[GCC 12.3.0]
awkward: 2.4.6

Watermark: 2.4.3


nvidia-smi
----------
stdout:
Mon Nov  6 10:51:51 2023
+-----------------------------------------------------------------------------+
| NVIDIA-SMI 525.147.05   Driver Version: 525.147.05   CUDA Version: 12.0     |
|-------------------------------+----------------------+----------------------+
| GPU  Name        Persistence-M| Bus-Id        Disp.A | Volatile Uncorr. ECC |
| Fan  Temp  Perf  Pwr:Usage/Cap|         Memory-Usage | GPU-Util  Compute M. |
|                               |                      |               MIG M. |
|===============================+======================+======================|
|   0  NVIDIA GeForce ...  Off  | 00000000:01:00.0  On |                  N/A |
| N/A   59C    P8    20W /  80W |     49MiB / 16384MiB |     17%      Default |
|                               |                      |                  N/A |
+-------------------------------+----------------------+----------------------+

+-----------------------------------------------------------------------------+
| Processes:                                                                  |
|  GPU   GI   CI        PID   Type   Process name                  GPU Memory |
|        ID   ID                                                   Usage      |
|=============================================================================|
|    0   N/A  N/A      1260      G   /usr/lib/xorg/Xorg                 45MiB |
+-----------------------------------------------------------------------------+

conda info
----------
sys.version: 3.11.5 (main, Sep 11 2023, 13:54:46) [GC...
sys.prefix: /home/raquellrdc/anaconda3
sys.executable: /home/raquellrdc/anaconda3/bin/python
conda location: /home/raquellrdc/anaconda3/lib/python3.11/site-packages/conda
conda-build: /home/raquellrdc/anaconda3/bin/conda-build
conda-content-trust: /home/raquellrdc/anaconda3/bin/conda-content-trust
conda-convert: /home/raquellrdc/anaconda3/bin/conda-convert
conda-debug: /home/raquellrdc/anaconda3/bin/conda-debug
conda-develop: /home/raquellrdc/anaconda3/bin/conda-develop
conda-env: /home/raquellrdc/anaconda3/bin/conda-env
conda-index: /home/raquellrdc/anaconda3/bin/conda-index
conda-inspect: /home/raquellrdc/anaconda3/bin/conda-inspect
conda-metapackage: /home/raquellrdc/anaconda3/bin/conda-metapackage
conda-pack: /home/raquellrdc/anaconda3/bin/conda-pack
conda-render: /home/raquellrdc/anaconda3/bin/conda-render
conda-repo: /home/raquellrdc/anaconda3/bin/conda-repo
conda-server: /home/raquellrdc/anaconda3/bin/conda-server
conda-skeleton: /home/raquellrdc/anaconda3/bin/conda-skeleton
conda-token: /home/raquellrdc/anaconda3/bin/conda-token
conda-verify: /home/raquellrdc/anaconda3/bin/conda-verify
user site dirs: ~/.local/lib/python3.10

CIO_TEST: <not set>
CONDA_DEFAULT_ENV: kinoml_env
CONDA_EXE: /home/raquellrdc/anaconda3/bin/conda
CONDA_PREFIX: /home/raquellrdc/anaconda3/envs/kinoml_env
CONDA_PROMPT_MODIFIER: (kinoml_env)
CONDA_PYTHON_EXE: /home/raquellrdc/anaconda3/bin/python
CONDA_ROOT: /home/raquellrdc/anaconda3
CONDA_SHLVL: 1
CURL_CA_BUNDLE: <not set>
LD_PRELOAD: <not set>
PATH: /home/raquellrdc/anaconda3/envs/kinoml_env/bin:/home/raquellrdc/anaconda3/condabin:/home/raquellrdc/.local/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/usr/local/games:/snap/bin
PYTHONHASHSEED: 1234
REQUESTS_CA_BUNDLE: <not set>
SSL_CERT_FILE: <not set>
XDG_SEAT_PATH: /org/freedesktop/DisplayManager/Seat0
XDG_SESSION_PATH: /org/freedesktop/DisplayManager/Session1

conda list
----------
# packages in environment at /home/raquellrdc/anaconda3/envs/kinoml_env:
#
# Name                    Version                   Build  Channel
_libgcc_mutex             0.1                 conda_forge    conda-forge
_openmp_mutex             4.5                       2_gnu    conda-forge
_py-xgboost-mutex         2.0                       gpu_0    conda-forge
alabaster                 0.7.13                   pypi_0    pypi
ambertools                23.3             py39h7fa913e_4    conda-forge
amberutils                21.0                     pypi_0    pypi
ansiwrap                  0.8.4                      py_0    conda-forge
anyio                     3.5.0            py39h06a4308_0
appdirs                   1.4.4              pyh9f0ad1d_0    conda-forge
argon2-cffi               21.3.0             pyhd3eb1b0_0
argon2-cffi-bindings      21.2.0           py39h7f8727e_0
arpack                    3.8.0           nompi_h0baa96a_101    conda-forge
arrow                     1.3.0              pyhd8ed1ab_0    conda-forge
asttokens                 2.0.5              pyhd3eb1b0_0
astunparse                1.6.3              pyhd8ed1ab_0    conda-forge
async-lru                 2.0.4              pyhd8ed1ab_0    conda-forge
attrs                     23.1.0           py39h06a4308_0
awkward                   2.4.6              pyhd8ed1ab_0    conda-forge
awkward-cpp               24               py39h7633fee_0    conda-forge
aws-c-auth                0.7.4                h1083cbe_2    conda-forge
aws-c-cal                 0.6.2                h09139f6_2    conda-forge
aws-c-common              0.9.3                hd590300_0    conda-forge
aws-c-compression         0.2.17               h184a658_3    conda-forge
aws-c-event-stream        0.3.2                h6fea174_2    conda-forge
aws-c-http                0.7.13               hb59894b_2    conda-forge
aws-c-io                  0.13.33              h161b759_0    conda-forge
aws-c-mqtt                0.9.7                h55cd26b_0    conda-forge
aws-c-s3                  0.3.17               hfb4bb88_4    conda-forge
aws-c-sdkutils            0.1.12               h184a658_2    conda-forge
aws-checksums             0.1.17               h184a658_2    conda-forge
aws-crt-cpp               0.24.2               ha28989d_2    conda-forge
aws-sdk-cpp               1.11.156             h314d761_4    conda-forge
babel                     2.11.0           py39h06a4308_0
backcall                  0.2.0              pyhd3eb1b0_0
beautifulsoup4            4.12.2           py39h06a4308_0
biopandas                 0.4.1              pyhd8ed1ab_1    conda-forge
biopython                 1.77             py39h27cfd23_0
biotite                   0.38.0           py39h44dd56e_0    conda-forge
black                     23.3.0           py39h06a4308_0
blas                      1.0                         mkl
bleach                    4.1.0              pyhd3eb1b0_0
blosc                     1.21.5               h0f2a231_0    conda-forge
bokeh                     3.2.1            py39h2f386ee_0
bravado                   11.0.3             pyhd8ed1ab_0    conda-forge
bravado-core              5.17.1             pyhd8ed1ab_0    conda-forge
brotli                    1.0.9                he6710b0_2
brotli-python             1.0.9            py39h6a678d5_7
bzip2                     1.0.8                h7b6447c_0
c-ares                    1.20.1               hd590300_0    conda-forge
c-blosc2                  2.10.5               hb4ffafa_0    conda-forge
ca-certificates           2023.08.22           h06a4308_0
cached-property           1.5.2                hd8ed1ab_1    conda-forge
cached_property           1.5.2              pyha770c72_1    conda-forge
cachetools                5.3.1              pyhd8ed1ab_0    conda-forge
cairo                     1.18.0               h3faef2a_0    conda-forge
certifi                   2023.7.22        py39h06a4308_0
cffi                      1.15.1           py39h5eee18b_3
cftime                    1.6.2            py39h7deecbd_0
charset-normalizer        2.0.4              pyhd3eb1b0_0
click                     8.0.4            py39h06a4308_0
cloudpickle               2.2.1            py39h06a4308_0
codecov                   2.1.13             pyhd8ed1ab_0    conda-forge
colorama                  0.4.6            py39h06a4308_0
comm                      0.1.2            py39h06a4308_0
contourpy                 1.0.5            py39hdb19cb5_0
coverage                  7.2.2            py39h5eee18b_0
cpuonly                   2.0                           0    pytorch
cuda-version              11.8                 h70ddcb2_2    conda-forge
cudatoolkit               11.8.0              h4ba93d1_12    conda-forge
cycler                    0.11.0             pyhd3eb1b0_0
cytoolz                   0.12.0           py39h5eee18b_0
dask                      2023.10.0          pyhd8ed1ab_0    conda-forge
dask-core                 2023.10.0          pyhd8ed1ab_0    conda-forge
dask-jobqueue             0.8.2              pyhd8ed1ab_0    conda-forge
debugpy                   1.6.7            py39h6a678d5_0
decorator                 5.1.1              pyhd3eb1b0_0
defusedxml                0.7.1              pyhd3eb1b0_0
distributed               2023.10.0          pyhd8ed1ab_0    conda-forge
docker-pycreds            0.4.0                    pypi_0    pypi
docutils                  0.20.1                   pypi_0    pypi
edgembar                  0.2                      pypi_0    pypi
entrypoints               0.4              py39h06a4308_0
exceptiongroup            1.0.4            py39h06a4308_0
execnet                   1.9.0              pyhd3eb1b0_0
executing                 0.8.3              pyhd3eb1b0_0
expat                     2.5.0                h6a678d5_0
fasteners                 0.16.3             pyhd3eb1b0_0
ffmpeg                    4.3                  hf484d3e_0    pytorch
fftw                      3.3.10          nompi_hc118613_108    conda-forge
filelock                  3.9.0            py39h06a4308_0
font-ttf-dejavu-sans-mono 2.37                 hd3eb1b0_0
font-ttf-inconsolata      2.001                hcb22688_0
font-ttf-source-code-pro  2.030                hd3eb1b0_0
font-ttf-ubuntu           0.83                 h8b1ccd4_0
fontconfig                2.14.2               h14ed4e7_0    conda-forge
fonts-anaconda            1                    h8fa9717_0
fonts-conda-ecosystem     1                    hd3eb1b0_0
fonttools                 4.25.0             pyhd3eb1b0_0
fqdn                      1.5.1              pyhd8ed1ab_0    conda-forge
freetype                  2.12.1               h4a9f257_0
fsspec                    2023.9.2         py39h06a4308_0
gettext                   0.21.1               h27087fc_0    conda-forge
gflags                    2.2.2                he6710b0_0
giflib                    5.2.1                h5eee18b_3
gitdb                     4.0.11                   pypi_0    pypi
gitpython                 3.1.40                   pypi_0    pypi
glog                      0.6.0                h6f12383_0    conda-forge
gmp                       6.2.1                h295c915_3
gmpy2                     2.1.2            py39heeb90bb_0
gnutls                    3.6.15               he1e5248_0
greenlet                  2.0.1            py39h6a678d5_0
griddataformats           1.0.1              pyhd8ed1ab_0    conda-forge
gsd                       3.2.0            py39h44dd56e_0    conda-forge
h5py                      3.10.0          nompi_py39h87cadad_100    conda-forge
hdf4                      4.2.15               h9772cbc_5    conda-forge
hdf5                      1.14.2          nompi_h4f84152_100    conda-forge
heapdict                  1.0.1              pyhd3eb1b0_0
icu                       73.2                 h59595ed_0    conda-forge
idna                      3.4              py39h06a4308_0
imagesize                 1.4.1                    pypi_0    pypi
importlib-metadata        6.0.0            py39h06a4308_0
importlib-resources       6.1.0              pyhd8ed1ab_0    conda-forge
importlib_metadata        6.0.0                hd3eb1b0_0
importlib_resources       6.1.0              pyhd8ed1ab_0    conda-forge
iniconfig                 1.1.1              pyhd3eb1b0_0
intel-openmp              2023.1.0         hdb19cb5_46305
ipykernel                 6.25.0           py39h2f386ee_0
ipython                   8.15.0           py39h06a4308_0
ipython_genutils          0.2.0              pyhd3eb1b0_1
ipywidgets                8.0.4            py39h06a4308_0
isoduration               20.11.0            pyhd8ed1ab_0    conda-forge
jedi                      0.18.1           py39h06a4308_1
jinja2                    3.1.2            py39h06a4308_0
joblib                    1.2.0            py39h06a4308_0
jpeg                      9e                   h5eee18b_1
json5                     0.9.6              pyhd3eb1b0_0
jsonpointer               2.4              py39hf3d152e_3    conda-forge
jsonref                   0.2                        py_0    conda-forge
jsonschema                4.19.1             pyhd8ed1ab_0    conda-forge
jsonschema-specifications 2023.7.1           pyhd8ed1ab_0    conda-forge
jsonschema-with-format-nongpl 4.19.1             pyhd8ed1ab_0    conda-forge
jupyter-lsp               2.2.0              pyhd8ed1ab_0    conda-forge
jupyter_client            7.4.9            py39h06a4308_0
jupyter_core              5.3.0            py39h06a4308_0
jupyter_events            0.7.0              pyhd8ed1ab_2    conda-forge
jupyter_server            2.7.3              pyhd8ed1ab_1    conda-forge
jupyter_server_terminals  0.4.4              pyhd8ed1ab_1    conda-forge
jupyterlab                4.0.7              pyhd8ed1ab_0    conda-forge
jupyterlab_pygments       0.1.2                      py_0
jupyterlab_server         2.25.0             pyhd8ed1ab_0    conda-forge
jupyterlab_widgets        3.0.9              pyhd8ed1ab_0    conda-forge
kinoml                    0+unknown                pypi_0    pypi
kiwisolver                1.4.4            py39h6a678d5_0
krb5                      1.20.1               h143b758_1
lame                      3.100                h7b6447c_0
lcms2                     2.12                 h3be6417_0
ld_impl_linux-64          2.38                 h1181459_1
lerc                      3.0                  h295c915_0
libabseil                 20230802.1      cxx17_h59595ed_0    conda-forge
libaec                    1.1.2                h59595ed_1    conda-forge
libarrow                  13.0.0           h4121bdd_9_cpu    conda-forge
libblas                   3.9.0           1_h86c2bf4_netlib    conda-forge
libboost                  1.82.0               h109eef0_2
libboost-python           1.82.0           py39hda80f44_6    conda-forge
libbrotlicommon           1.1.0                hd590300_1    conda-forge
libbrotlidec              1.1.0                hd590300_1    conda-forge
libbrotlienc              1.1.0                hd590300_1    conda-forge
libcrc32c                 1.1.2                h6a678d5_0
libcurl                   8.4.0                h251f7ec_0
libdeflate                1.17                 h5eee18b_1
libedit                   3.1.20221030         h5eee18b_0
libev                     4.33                 h7f8727e_1
libevent                  2.1.12               hdbd6064_1
libffi                    3.4.4                h6a678d5_0
libgcc-ng                 13.2.0               h807b86a_2    conda-forge
libgfortran-ng            13.2.0               h69a702a_2    conda-forge
libgfortran5              13.2.0               ha4646dd_2    conda-forge
libglib                   2.78.0               hebfc3b9_0    conda-forge
libgomp                   13.2.0               h807b86a_2    conda-forge
libgoogle-cloud           2.12.0               h19a6dae_3    conda-forge
libgrpc                   1.58.1               he06187c_2    conda-forge
libiconv                  1.17                 h166bdaf_0    conda-forge
libidn2                   2.3.4                h5eee18b_0
libjpeg-turbo             2.0.0                h9bf148f_0    pytorch
liblapack                 3.9.0           5_h92ddd45_netlib    conda-forge
libnetcdf                 4.9.2           nompi_h80fb2b6_112    conda-forge
libnghttp2                1.57.0               h2d74bed_0
libnsl                    2.0.0                h5eee18b_0
libnuma                   2.0.16               h0b41bf4_1    conda-forge
libpng                    1.6.39               h5eee18b_0
libprotobuf               4.24.3               hf27288f_1    conda-forge
libre2-11                 2023.06.02           h7a70373_0    conda-forge
libsodium                 1.0.18               h7b6447c_0
libsqlite                 3.43.2               h2797004_0    conda-forge
libssh2                   1.10.0               hdbd6064_2
libstdcxx-ng              13.2.0               h7e041cc_2    conda-forge
libtasn1                  4.19.0               h5eee18b_0
libthrift                 0.19.0               hb90f79a_1    conda-forge
libtiff                   4.5.1                h6a678d5_0
libunistring              0.9.10               h27cfd23_0
libutf8proc               2.8.0                h166bdaf_0    conda-forge
libuuid                   2.38.1               h0b41bf4_0    conda-forge
libwebp                   1.3.2                h11a3e52_0
libwebp-base              1.3.2                h5eee18b_0
libxcb                    1.15                 h7f8727e_0
libxgboost                1.7.6           cuda118h4159b1e_5    conda-forge
libxml2                   2.11.5               h232c23b_1    conda-forge
libxslt                   1.1.37               h0054252_1    conda-forge
libzip                    1.10.1               h2629f0a_3    conda-forge
libzlib                   1.2.13               hd590300_5    conda-forge
lightning-utilities       0.9.0            py39h06a4308_0
llvm-openmp               14.0.6               h9e868ea_0
locket                    1.0.0            py39h06a4308_0
lxml                      4.9.3            py39hed45dcc_1    conda-forge
lz4                       4.3.2            py39h5eee18b_0
lz4-c                     1.9.4                h6a678d5_0
lzo                       2.10              h516909a_1000    conda-forge
markupsafe                2.1.1            py39h7f8727e_0
matplotlib-base           3.8.0            py39he9076e7_2    conda-forge
matplotlib-inline         0.1.6            py39h06a4308_0
mda-xdrlib                0.2.0              pyhd8ed1ab_0    conda-forge
mdanalysis                2.3.0            py39h4661b88_1    conda-forge
mdtraj                    1.9.9            py39h031bd0f_0    conda-forge
mistune                   0.8.4           py39h27cfd23_1000
mkl                       2023.1.0         h213fc3f_46343
mkl-service               2.4.0            py39h5eee18b_1
mkl_fft                   1.3.8            py39h5eee18b_0
mkl_random                1.2.4            py39hdb19cb5_0
mmpbsa-py                 16.0                     pypi_0    pypi
mmtf-python               1.1.3              pyhd8ed1ab_0    conda-forge
monotonic                 1.5                        py_0
mpc                       1.1.0                h10f8cd9_1
mpfr                      4.0.2                hb69a4c5_1
mpmath                    1.3.0            py39h06a4308_0
mrcfile                   1.4.3              pyhd8ed1ab_0    conda-forge
msgpack-python            1.0.3            py39hd09550d_0
munkres                   1.1.4                      py_0
mypy_extensions           1.0.0            py39h06a4308_0
nbclassic                 0.5.5            py39h06a4308_0
nbclient                  0.5.13           py39h06a4308_0
nbconvert                 6.5.3              pyhd8ed1ab_0    conda-forge
nbconvert-core            6.5.3              pyhd8ed1ab_0    conda-forge
nbconvert-pandoc          6.5.3              pyhd8ed1ab_0    conda-forge
nbformat                  5.9.2            py39h06a4308_0
nbval                     0.10.0             pyhd8ed1ab_0    conda-forge
nccl                      2.19.3.1             h6103f9b_0    conda-forge
ncurses                   6.4                  h6a678d5_0
nest-asyncio              1.5.6            py39h06a4308_0
netcdf-fortran            4.6.1           nompi_hacb5139_102    conda-forge
netcdf4                   1.6.4           nompi_py39h4282601_103    conda-forge
nettle                    3.7.3                hbbd107a_1
networkx                  3.1              py39h06a4308_0
nglview                   3.0.8              pyh1da8cd4_0    conda-forge
notebook                  7.0.5              pyhd8ed1ab_0    conda-forge
notebook-shim             0.2.2            py39h06a4308_0
numexpr                   2.7.3            py39hde0f152_1    conda-forge
numpy                     1.26.0           py39h5f9d8c6_0
numpy-base                1.26.0           py39hb5e798b_0
ocl-icd                   2.3.1                h7f98852_0    conda-forge
ocl-icd-system            1.0.0                         1    conda-forge
opencadd                  0.2.2              pyhd8ed1ab_0    conda-forge
openeye-toolkits          2023.1.1                 py39_0    openeye
openff-amber-ff-ports     0.0.3              pyh6c4a22f_0    conda-forge
openff-forcefields        2023.08.0          pyh1a96a4e_0    conda-forge
openff-interchange        0.2.2              pyhd8ed1ab_0    conda-forge
openff-interchange-base   0.2.2              pyhd8ed1ab_0    conda-forge
openff-toolkit            0.11.2             pyhd8ed1ab_2    conda-forge
openff-toolkit-base       0.11.2             pyhd8ed1ab_2    conda-forge
openff-units              0.1.8              pyh1a96a4e_1    conda-forge
openff-utilities          0.1.10             pyhd8ed1ab_0    conda-forge
openh264                  2.1.1                h4ff587b_0
openjpeg                  2.4.0                h3ad879b_0
openmm                    8.0.0            py39he81762f_3    conda-forge
openssl                   3.1.3                hd590300_0    conda-forge
orc                       1.9.0                h208142c_3    conda-forge
overrides                 7.4.0              pyhd8ed1ab_0    conda-forge
packaging                 23.1             py39h06a4308_0
packmol                   20.010               h86c2bf4_0    conda-forge
packmol-memgen            2023.2.24                pypi_0    pypi
pandas                    2.1.1            py39hddac248_1    conda-forge
pandoc                    2.19.2               h32600fe_2    conda-forge
pandocfilters             1.5.0              pyhd3eb1b0_0
panedr                    0.7.2              pyhd8ed1ab_0    conda-forge
papermill                 2.2.2              pyhd8ed1ab_0    conda-forge
parmed                    4.1.0            py39h227be39_0    conda-forge
parso                     0.8.3              pyhd3eb1b0_0
partd                     1.4.0            py39h06a4308_0
pathspec                  0.10.3           py39h06a4308_0
pathtools                 0.1.2                    pypi_0    pypi
pbr                       5.11.1             pyhd8ed1ab_0    conda-forge
pcre2                     10.40                hc3806b6_0    conda-forge
pdb4amber                 22.0                     pypi_0    pypi
perl                      5.32.1          4_hd590300_perl5    conda-forge
pexpect                   4.8.0              pyhd3eb1b0_3
pickleshare               0.7.5           pyhd3eb1b0_1003
pillow                    10.0.1           py39ha6cbd5a_0
pint                      0.19.2             pyhd8ed1ab_0    conda-forge
pip                       23.3               pyhd8ed1ab_0    conda-forge
pixman                    0.42.2               h59595ed_0    conda-forge
pkgutil-resolve-name      1.3.10             pyhd8ed1ab_1    conda-forge
platformdirs              3.10.0           py39h06a4308_0
pluggy                    1.0.0            py39h06a4308_1
prometheus_client         0.14.1           py39h06a4308_0
prompt-toolkit            3.0.36           py39h06a4308_0
protobuf                  4.24.4                   pypi_0    pypi
psutil                    5.9.0            py39h5eee18b_0
ptyprocess                0.7.0              pyhd3eb1b0_2
pure_eval                 0.2.2              pyhd3eb1b0_0
py-cpuinfo                9.0.0              pyhd8ed1ab_0    conda-forge
py-xgboost                1.7.6           cuda118py39h6e70402_5    conda-forge
pyarrow                   13.0.0          py39h6925388_9_cpu    conda-forge
pycairo                   1.21.0           py39h287db57_0
pycparser                 2.21               pyhd3eb1b0_0
pydantic                  1.10.13          py39hd1e30aa_0    conda-forge
pyedr                     0.7.2              pyhd8ed1ab_0    conda-forge
pyg                       2.4.0           py39_torch_2.1.0_cpu    pyg
pygments                  2.15.1           py39h06a4308_1
pymsmt                    22.0                     pypi_0    pypi
pyparsing                 3.0.9            py39h06a4308_0
pyrsistent                0.18.0           py39heee7806_0
pysocks                   1.7.1            py39h06a4308_0
pytables                  3.9.1            py39hfbd31a7_0    conda-forge
pytest                    7.4.2              pyhd8ed1ab_0    conda-forge
pytest-cov                4.1.0              pyhd8ed1ab_0    conda-forge
pytest-xdist              3.3.1              pyhd8ed1ab_0    conda-forge
python                    3.9.18          h0755675_0_cpython    conda-forge
python-constraint         1.4.0                      py_0    conda-forge
python-dateutil           2.8.2              pyhd3eb1b0_0
python-fastjsonschema     2.16.2           py39h06a4308_0
python-json-logger        2.0.7              pyhd8ed1ab_0    conda-forge
python-lmdb               1.4.1            py39h6a678d5_0
python-tzdata             2023.3             pyhd3eb1b0_0
python_abi                3.9                      4_cp39    conda-forge
pytorch                   2.1.0               py3.9_cpu_0    pytorch
pytorch-lightning         2.1.0              pyhd8ed1ab_0    conda-forge
pytorch-mutex             1.0                         cpu    pytorch
pytraj                    2.0.6                    pypi_0    pypi
pytz                      2023.3.post1     py39h06a4308_0
pyyaml                    6.0              py39h5eee18b_1
pyzmq                     25.1.1           py39hb257651_1    conda-forge
rdkit                     2023.09.1        py39hce5ca95_0    conda-forge
rdma-core                 28.9                 h59595ed_1    conda-forge
re2                       2023.06.02           h2873b5e_0    conda-forge
readline                  8.2                  h5eee18b_0
referencing               0.30.2             pyhd8ed1ab_0    conda-forge
reportlab                 3.5.67           py39hfdd840d_1
requests                  2.31.0             pyhd8ed1ab_0    conda-forge
rfc3339-validator         0.1.4              pyhd8ed1ab_0    conda-forge
rfc3986-validator         0.1.1              pyh9f0ad1d_0    conda-forge
rpds-py                   0.10.6           py39h9fdd4d6_0    conda-forge
ruamel.yaml               0.17.35          py39hd1e30aa_0    conda-forge
ruamel.yaml.clib          0.2.6            py39h5eee18b_1
s2n                       1.3.54               h06160fa_0    conda-forge
sander                    22.0                     pypi_0    pypi
scikit-learn              1.3.0            py39h1128e8f_0
scipy                     1.11.3           py39h5f9d8c6_0
seaborn                   0.12.2           py39h06a4308_0
send2trash                1.8.2              pyh41d4057_0    conda-forge
sentry-sdk                1.32.0                   pypi_0    pypi
setproctitle              1.3.3                    pypi_0    pypi
setuptools                68.0.0           py39h06a4308_0
simplejson                3.17.6           py39h7f8727e_0
six                       1.16.0             pyhd3eb1b0_1
sklearn-pytorch           0.1.0                    pypi_0    pypi
smirnoff99frosst          1.1.0              pyh44b312d_0    conda-forge
smmap                     5.0.1                    pypi_0    pypi
snappy                    1.1.10               h9fff704_0    conda-forge
sniffio                   1.2.0            py39h06a4308_1
snowballstemmer           2.2.0                    pypi_0    pypi
sortedcontainers          2.4.0              pyhd3eb1b0_0
soupsieve                 2.5              py39h06a4308_0
sphinx                    7.2.6                    pypi_0    pypi
sphinxcontrib-applehelp   1.0.7                    pypi_0    pypi
sphinxcontrib-devhelp     1.0.5                    pypi_0    pypi
sphinxcontrib-htmlhelp    2.0.4                    pypi_0    pypi
sphinxcontrib-jsmath      1.0.1                    pypi_0    pypi
sphinxcontrib-qthelp      1.0.6                    pypi_0    pypi
sphinxcontrib-serializinghtml 1.1.9                    pypi_0    pypi
sqlalchemy                2.0.21           py39h5eee18b_0
stack_data                0.2.0              pyhd3eb1b0_0
swagger-spec-validator    3.0.3              pyhd8ed1ab_0    conda-forge
sympy                     1.11.1           py39h06a4308_0
tbb                       2021.8.0             hdb19cb5_0
tblib                     1.7.0              pyhd3eb1b0_0
tenacity                  8.2.2            py39h06a4308_0
terminado                 0.17.1           py39h06a4308_0
textwrap3                 0.9.2                      py_0    conda-forge
threadpoolctl             2.2.0              pyh0d69192_0
tidynamics                1.1.2              pyhd8ed1ab_0    conda-forge
tinycss2                  1.2.1            py39h06a4308_0
tk                        8.6.13               h2797004_0    conda-forge
toml                      0.10.2             pyhd3eb1b0_0
tomli                     2.0.1            py39h06a4308_0
toolz                     0.12.0           py39h06a4308_0
torchaudio                2.1.0                  py39_cpu    pytorch
torchmetrics              0.11.4           py39h2f386ee_1
torchvision               0.16.0                   pypi_0    pypi
tornado                   6.3.3            py39h5eee18b_0
tqdm                      4.66.1             pyhd8ed1ab_0    conda-forge
traitlets                 5.7.1            py39h06a4308_0
types-python-dateutil     2.8.19.14          pyhd8ed1ab_0    conda-forge
typing                    3.10.0.0         py39h06a4308_0
typing-extensions         4.7.1            py39h06a4308_0
typing_extensions         4.7.1            py39h06a4308_0
typing_utils              0.1.0              pyhd8ed1ab_0    conda-forge
tzdata                    2023c                h04d1e81_0
ucx                       1.15.0               h64cca9d_0    conda-forge
uri-template              1.3.0              pyhd8ed1ab_0    conda-forge
urllib3                   2.0.3            py39h06a4308_0
wandb                     0.15.12                  pypi_0    pypi
watermark                 2.4.3              pyhd8ed1ab_0    conda-forge
wcwidth                   0.2.5              pyhd3eb1b0_0
webcolors                 1.13               pyhd8ed1ab_0    conda-forge
webencodings              0.5.1            py39h06a4308_1
websocket-client          0.58.0           py39h06a4308_4
wheel                     0.41.2           py39h06a4308_0
widgetsnbextension        4.0.5            py39h06a4308_0
xgboost                   1.7.6           cuda118py39h6e70402_5    conda-forge
xmltodict                 0.13.0             pyhd8ed1ab_0    conda-forge
xorg-kbproto              1.0.7             h7f98852_1002    conda-forge
xorg-libice               1.1.1                hd590300_0    conda-forge
xorg-libsm                1.2.4                h7391055_0    conda-forge
xorg-libx11               1.8.7                h8ee46fc_0    conda-forge
xorg-libxext              1.3.4                h0b41bf4_2    conda-forge
xorg-libxrender           0.9.11               hd590300_0    conda-forge
xorg-libxt                1.3.0                hd590300_1    conda-forge
xorg-renderproto          0.11.1            h7f98852_1002    conda-forge
xorg-xextproto            7.3.0             h0b41bf4_1003    conda-forge
xorg-xproto               7.0.31            h27cfd23_1007
xyzservices               2022.9.0         py39h06a4308_1
xz                        5.4.2                h5eee18b_0
yaml                      0.2.5                h7b6447c_0
zeromq                    4.3.4                h2531618_0
zict                      3.0.0            py39h06a4308_0
zipp                      3.11.0           py39h06a4308_0
zlib                      1.2.13               hd590300_5    conda-forge
zlib-ng                   2.0.7                h0b41bf4_0    conda-forge
zstd                      1.5.5                hc292b87_0

%%capture cap --no-stderr
w = watermark()

import json

with open(OUT/ "watermark.txt", "w") as f:
    f.write(cap.stdout)

with open(OUT / "hparams.json", "w") as f:
    json.dump(_hparams, f, default=str, indent=2)

2. 💻Run the experiment

Train a model with PyTorch

Now, we will train a single model using only PyTorch.

1. Tensors are loaded from Parquet files generated in the features/ pipeline. Each Parquet becomes a Torch Dataset sublass.

2. Random splits are applied for train/test/(val).

3. It will train a single for model for a number of epochs across all datasets: epoch> dataloader> minibatch.

4. The loss is computed through the loss_adapter method in each measurement_type.

5. If validation is enabled, early stopping and LR schedulers are applied.

✏ Define hyper parameters

# Parameters
PARQUET_LOADER_CLS = "kinoml.datasets.torch_datasets.AwkwardArrayDataset"
PARQUET_FILES = [
    "ligand-only-morgan1024-EGFR/_output/ligand__MorganFingerprintFeaturizer_nbits=1024_radius=2/ChEMBLDatasetProvider/*.parquet"]

# Model -- specified with the full import path to the class object
## Machine learning model that will be trained. Pass it as importable string.
MODEL_CLS = "kinoml.ml.torch_models.NeuralNetworkRegression"
## Keyword arguments for the model initialization
MODEL_KWARGS = {"hidden_shape": 350}  # input_shape is defined dynamically during training

# OPTIMIZER
## Optimizer class. Pass it as an importable string.
OPTIMIZER = "torch.optim.Adam"
## Keyword arguments for the optimizer
OPTIMIZER_KWARGS = {"lr": 0.001, "eps": 1e-7, "betas": [0.9, 0.999]}

# LOSS FUNCTION
## Loss function class. Pass it as an importable string.
LOSS = "torch.nn.MSELoss"
## Keyword arguments for the loss function, if applicable
LOSS_KWARGS = {}

# TRAINING
## Maximum number of epochs the training will run. In practice it might be less due to early stopping
MAX_EPOCHS = 50
## Enable real-time validation: this will split the test set into two halves: test and validation.
## It will also enable LR scheduling and early stopping, based on the validation loss.
VALIDATION = True
## Options for the builtin early stopper (kinoml.ml.torch_loops.EarlyStopping)
EARLY_STOPPING_KWARGS = {}

# DATALOADER
DATALOADER_CLS = "torch.utils.data.DataLoader"  # you can also use torch_geometric.data.DataLoader
## Minibatch size
BATCH_SIZE = 64
## Proportion of the dataset that will be split into a test set. If VALIDATION=True,
## this will also cover the validation set. So, 0.2 will mean: 0.8 training, 0.1 test, 0.1 valid.
TRAIN_TEST_SPLIT = 0.2
## Whether to shuffle the indices before splitting
SHUFFLE_SPLITS = True
## Read https://pytorch.org/docs/stable/data.html#dataloader-collate-fn
## IMPORTANT: This will be needed if your X tensors have different shapes across systems!
COLLATE_FN = None

# Plot bootstrapping
## Bootstrapping iterations for the performance plots
N_BOOTSTRAPS = 1
## Proportion of the data that is sampled in each iteration
BOOTSTRAP_SAMPLE_RATIO = 1

# Output
## Enable some extra output, like plots and logging statements.
VERBOSE = False


HERE = _dh[-1] #current path

⚠ From here on, you should not need to modify anything else to apply it to your own dataset 🤞

---

Define key paths for data and outputs:

from pathlib import Path
from datetime import datetime

HERE = Path(HERE)

for parent in HERE.parents:
    if next(parent.glob(".github/"), None):
        REPO = parent
        break

FEATURES_STORE = REPO /"examples"/"experiments"

OUT = HERE / "_output" / datetime.now().strftime("%Y%m%d-%H%M%S")
OUT.mkdir(parents=True, exist_ok=True)

print(f"This notebook:           HERE = {HERE}")
print(f"This repo:               REPO = {REPO}")
print(f"Features:      FEATURES_STORE = {FEATURES_STORE}")
print(f"Outputs in:               OUT = {OUT}")

This notebook:           HERE = /home/raquellrdc/Desktop/postdoc/kinoml_tech_paper_final/kinoml/examples/experiments/ligand-only-morgan1024-EGFR
This repo:               REPO = /home/raquellrdc/Desktop/postdoc/kinoml_tech_paper_final/kinoml
Features:      FEATURES_STORE = /home/raquellrdc/Desktop/postdoc/kinoml_tech_paper_final/kinoml/examples/experiments
Outputs in:               OUT = /home/raquellrdc/Desktop/postdoc/kinoml_tech_paper_final/kinoml/examples/experiments/ligand-only-morgan1024-EGFR/_output/20231106-105158

# Nasty trick: save all-caps local variables (CONSTANTS working as hyperparameters) so far in a dict to save it later
_hparams = {key: value for key, value in locals().items() if key.upper() == key and not key.startswith(("_", "OE_"))}

from collections import defaultdict
from warnings import warn
import sys
import shutil

from IPython.display import Markdown
import numpy as np
import pandas as pd
import torch
from torch.utils.data import DataLoader, SubsetRandomSampler
from tqdm.auto import trange, tqdm

from kinoml.ml.torch_loops import LRScheduler, EarlyStopping
from kinoml.utils import seed_everything, import_object
from kinoml.core import measurements as measurement_types
from kinoml.core.measurements import null_observation_model
from kinoml.analysis.metrics import performance
from kinoml.analysis.plots import predicted_vs_observed

# Fix the seed for reproducible random splits -- otherwise we get mixed train/test groups every time, biasing the model evaluation
seed_everything();
print("Run started at", datetime.now())

Run started at 2023-11-06 10:51:59.212444

Load featurized data and create observation models

We assume this path structure: $REPO/features/_output/<FEATURIZATION>/<DATASET>/<MEASUREMENT_TYPE>.npz

DATASETS = []
MEASUREMENT_TYPES = set()
ParquetLoaderCls = import_object(PARQUET_LOADER_CLS)
for glob in PARQUET_FILES:
    print(glob)
    parquets = list(FEATURES_STORE.glob(glob))
    if not parquets:
        warn(f"⚠ Parquet glob `{glob}` did not match any files!")
        continue

    for parquet in parquets:
        measurement_type = parquet.stem
        dataset = parquet.parent.name

        ds = ParquetLoaderCls.from_parquet(parquet)
        ds.metadata = {
            "dataset": dataset,
            "measurement_type": measurement_type,
        }
        DATASETS.append(ds)
        MEASUREMENT_TYPES.add(measurement_type)

if not DATASETS:
    raise ValueError("Provided `PARQUET_FILES` did not result in any valid datasets!")

ligand-only-morgan1024-EGFR/_output/ligand__MorganFingerprintFeaturizer_nbits=1024_radius=2/ChEMBLDatasetProvider/*.parquet

Now that we have all the data-dependent objects, we can start with the model-specific definitions.

print(f"Loaded {len(DATASETS)} datasets with a total of {sum(len(d) for d in DATASETS)} measurements.")

Loaded 3 datasets with a total of 3000 measurements.

Prepare splits and dataloaders

Create train / test / validation subsets. Here we implement a random split, but it can take external indices if needed.

dataloaders = {}
for dataset in DATASETS:
    key = dataset.metadata["measurement_type"]

    # Generate random indices in situ
    # If you need to provide indices from another source,
    # replace this block to provide train_indices, test_indices
    dataset_size = len(dataset)
    indices = list(range(dataset_size))
    split = int(np.floor(TRAIN_TEST_SPLIT * dataset_size))

    if SHUFFLE_SPLITS :
        np.random.shuffle(indices)
    train_indices, test_indices = indices[split:], indices[split:]
    if VALIDATION:
        split2 = int(np.floor(len(test_indices) / 2))
        test_indices, val_indices = test_indices[:split2], test_indices[split2:]
    # End of indices creation

    collate_fn = None
    if COLLATE_FN:
        # IMPORTANT: This will be needed if your X tensors have different shapes across systems!
        # COLLATE_FN can be an import string, or a eval-able lambda
        # Read https://pytorch.org/docs/stable/data.html#dataloader-collate-fn
        try:
            collate_fn = import_object(COLLATE_FN)
        except ImportError:
            collate_fn = eval(COLLATE_FN)

    # Creating PT data samplers and loaders:
    train_sampler = SubsetRandomSampler(train_indices)
    test_sampler = SubsetRandomSampler(test_indices)

    dataloaders[key] = {
        "train": import_object(DATALOADER_CLS)(dataset, batch_size=BATCH_SIZE, sampler=train_sampler, collate_fn=collate_fn),
        "test": import_object(DATALOADER_CLS)(dataset, batch_size=BATCH_SIZE, sampler=test_sampler, collate_fn=collate_fn),
    }

    if VALIDATION:
        val_sampler = SubsetRandomSampler(val_indices)
        dataloaders[key]["val"] = import_object(DATALOADER_CLS)(dataset, batch_size=BATCH_SIZE, sampler=val_sampler, collate_fn=collate_fn)

Training loop

ModelCls = import_object(MODEL_CLS)

# Note that we assume all dataloaders will provide the
# same kind of input shape, so we onlt test on one
if ModelCls.needs_input_shape:
    a_dataloader = dataloaders[next(iter(dataloaders.keys()))]["train"]
    x_sample, _ = next(iter(a_dataloader))
    MODEL_KWARGS["input_shape"] = ModelCls.estimate_input_shape(x_sample)

nn_model = ModelCls(**MODEL_KWARGS)

optimizer = import_object(OPTIMIZER)(nn_model.parameters(), **OPTIMIZER_KWARGS)
loss_function = import_object(LOSS)()

if VALIDATION:
    lr_scheduler = LRScheduler(optimizer)
    early_stopping = EarlyStopping(**EARLY_STOPPING_KWARGS)

train_loss_timeseries = []
val_loss_timeseries = []

range_epochs = trange(MAX_EPOCHS, desc="Epochs")
for epoch in range_epochs:
    train_loss = 0.0
    val_loss = 0.0
    for key, loader in tqdm(dataloaders.items(), desc="Datasets", leave=False):
        try:
            mtype_class = import_object(f"kinoml.core.measurements.{key}")
        except AttributeError:
            mtype_class = import_object(f"kinoml.core.measurements.{key.split('__')[1]}")
        loss_adapter = mtype_class.loss_adapter(backend="pytorch")

        # TRAIN
        nn_model.train()
        for x, y in tqdm(loader["train"], desc="Minibatches", leave=False):
            # Clear gradients
            optimizer.zero_grad()
            # Obtain model prediction given model input
            prediction = nn_model(x)
            # apply observation model
            loss = loss_adapter(prediction.view_as(y), y, loss_function)
            # Pred. must match y shape!    ^^^^^^^^^^
            # Obtain loss for the predicted output
            train_loss += loss.item()
            # Gradients w.r.t. parameters
            loss.backward()
            # Optimize
            optimizer.step()


        # VALIDATE
        if VALIDATION:
            nn_model.eval()
            with torch.no_grad():
                for x, y in tqdm(loader["val"], desc="Minibatches", leave=False):
                    prediction = nn_model(x).view_as(y)
                    loss = loss_adapter(prediction.view_as(y), y, loss_function)
                    val_loss += loss.item()
                    range_epochs.set_description(f"Epochs (Avg. val. loss={val_loss / (epoch + 1):.2e})")

    # LOG LOSSES
    train_loss_timeseries.append(train_loss)

    if VALIDATION:
        val_loss_timeseries.append(val_loss)

        # Adjust training if needed
        lr_scheduler(val_loss)
        early_stopping(val_loss)
        if early_stopping.early_stop:
            break

INFO: Early stopping counter 1 of 5

INFO: Early stopping counter 2 of 5

INFO: Early stopping counter 3 of 5

Save model to disk

torch.save(nn_model, OUT / "nn_model.pt")

Evaluate model

metrics = {}
nn_model.train(False)
for key, loader in dataloaders.items():
    metrics[key] = {}
    display(Markdown(f"#### {key}"))
    for ttype, dataloader in loader.items():
        display(Markdown(f"##### {ttype}"))
        try:
            mtype= import_object(f"kinoml.core.measurements.{key}")
        except AttributeError:
            mtype = import_object(f"kinoml.core.measurements.{key.split('__')[1]}")
        obs_model = mtype.observation_model(backend="pytorch")
        x, y = dataloader.dataset[dataloader.batch_sampler.sampler.indices]
        prediction = obs_model(nn_model(x).view_as(y).detach().numpy())

        perf_data = performance(prediction, y, verbose=False)
        metrics[key][ttype] = {}
        for perfkey, values in perf_data.items():
            metrics[key][ttype][perfkey] = {"mean": values[0], "std": values[1]}
        display(predicted_vs_observed(prediction, y, mtype))

pKdMeasurement

train

 MAE: 0.2498±0.0533 95CI=(0.1692, 0.3305)
 MSE: 0.1704±0.0794 95CI=(0.0651, 0.3030)
  R2: 0.8635±0.0715 95CI=(0.7471, 0.9571)
RMSE: 0.4013±0.0969 95CI=(0.2551, 0.5504)

test

 MAE: 0.2738±0.0872 95CI=(0.1629, 0.4197)
 MSE: 0.2104±0.1424 95CI=(0.0542, 0.4710)
  R2: 0.7849±0.2243 95CI=(0.4298, 0.9582)
RMSE: 0.4323±0.1535 95CI=(0.2328, 0.6863)

val

 MAE: 0.2216±0.0618 95CI=(0.1283, 0.3213)
 MSE: 0.1199±0.0543 95CI=(0.0401, 0.2115)
  R2: 0.8932±0.0709 95CI=(0.7751, 0.9764)
RMSE: 0.3358±0.0849 95CI=(0.2002, 0.4599)

pIC50Measurement

train

 MAE: 0.2354±0.0052 95CI=(0.2264, 0.2442)
 MSE: 0.1034±0.0058 95CI=(0.0939, 0.1138)
  R2: 0.9486±0.0028 95CI=(0.9436, 0.9527)
RMSE: 0.3214±0.0089 95CI=(0.3065, 0.3373)

test

 MAE: 0.2321±0.0073 95CI=(0.2209, 0.2425)
 MSE: 0.1017±0.0077 95CI=(0.0898, 0.1157)
  R2: 0.9498±0.0041 95CI=(0.9416, 0.9555)
RMSE: 0.3186±0.0120 95CI=(0.2997, 0.3402)

val

 MAE: 0.2386±0.0071 95CI=(0.2269, 0.2499)
 MSE: 0.1052±0.0082 95CI=(0.0934, 0.1183)
  R2: 0.9472±0.0038 95CI=(0.9413, 0.9527)
RMSE: 0.3241±0.0126 95CI=(0.3056, 0.3439)

pKiMeasurement

train

 MAE: 0.1778±0.0158 95CI=(0.1512, 0.2068)
 MSE: 0.0529±0.0088 95CI=(0.0388, 0.0671)
  R2: 0.9676±0.0079 95CI=(0.9546, 0.9781)
RMSE: 0.2292±0.0191 95CI=(0.1970, 0.2590)

test

 MAE: 0.1665±0.0186 95CI=(0.1355, 0.1965)
 MSE: 0.0416±0.0085 95CI=(0.0278, 0.0576)
  R2: 0.9811±0.0058 95CI=(0.9701, 0.9890)
RMSE: 0.2028±0.0207 95CI=(0.1668, 0.2399)

val

 MAE: 0.1933±0.0262 95CI=(0.1510, 0.2438)
 MSE: 0.0653±0.0154 95CI=(0.0398, 0.0926)
  R2: 0.9303±0.0255 95CI=(0.8826, 0.9639)
RMSE: 0.2538±0.0303 95CI=(0.1995, 0.3043)

Summary

kinase_metrics is a nested dictionary with these dimensions:

• measurement type

• metric

• mean & standard deviation

import json

display(Markdown(f"""
### Configuration

```json
{json.dumps(_hparams, default=str, indent=2)}
```
"""))

if VERBOSE:
    display(Markdown(
f"""
### Kinase metrics

```json
{json.dumps(metrics, default=str, indent=2)}
```
"""))

Configuration

{
  "VERSION": "2023.11.06",
  "HERE": "/home/raquellrdc/Desktop/postdoc/kinoml_tech_paper_final/kinoml/examples/experiments/ligand-only-morgan1024-EGFR",
  "DATASET_CLS": "kinoml.datasets.chembl.ChEMBLDatasetProvider",
  "DATASET_KWARGS": {
    "path_or_url": "../data/filtered_dataset_EGFR.csv",
    "measurement_types": [
      "pIC50",
      "pKd",
      "pKi"
    ],
    "uniprot_ids": [
      "P00533"
    ],
    "sample": 3000
  },
  "PIPELINES": {
    "ligand": [
      [
        "kinoml.features.ligand.MorganFingerprintFeaturizer",
        {
          "nbits": 1024,
          "radius": 2
        }
      ]
    ]
  },
  "PIPELINES_AGG": "kinoml.features.core.TupleOfArrays",
  "PIPELINES_AGG_KWARGS": {},
  "FEATURIZE_KWARGS": {
    "keep": false
  },
  "GROUPS": [
    [
      "kinoml.datasets.groups.CallableGrouper",
      {
        "function": "<function <lambda> at 0x7fce6846ea60>"
      }
    ]
  ],
  "TRAIN_TEST_VAL_KWARGS": {
    "idx_train": 0.8,
    "idx_test": 0.1,
    "idx_val": 0.1
  },
  "REPO": "/home/raquellrdc/Desktop/postdoc/kinoml_tech_paper_final/kinoml",
  "OUT": "/home/raquellrdc/Desktop/postdoc/kinoml_tech_paper_final/kinoml/examples/experiments/ligand-only-morgan1024-EGFR/_output/20231106-105158",
  "X": "[[[0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, ..., 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0], ...]]",
  "PARQUET_LOADER_CLS": "kinoml.datasets.torch_datasets.AwkwardArrayDataset",
  "PARQUET_FILES": [
    "ligand-only-morgan1024-EGFR/_output/ligand__MorganFingerprintFeaturizer_nbits=1024_radius=2/ChEMBLDatasetProvider/*.parquet"
  ],
  "MODEL_CLS": "kinoml.ml.torch_models.NeuralNetworkRegression",
  "MODEL_KWARGS": {
    "hidden_shape": 350,
    "input_shape": 1024
  },
  "OPTIMIZER": "torch.optim.Adam",
  "OPTIMIZER_KWARGS": {
    "lr": 0.001,
    "eps": 1e-07,
    "betas": [
      0.9,
      0.999
    ]
  },
  "LOSS": "torch.nn.MSELoss",
  "LOSS_KWARGS": {},
  "MAX_EPOCHS": 50,
  "VALIDATION": true,
  "EARLY_STOPPING_KWARGS": {},
  "DATALOADER_CLS": "torch.utils.data.DataLoader",
  "BATCH_SIZE": 64,
  "TRAIN_TEST_SPLIT": 0.2,
  "SHUFFLE_SPLITS": true,
  "COLLATE_FN": null,
  "N_BOOTSTRAPS": 1,
  "BOOTSTRAP_SAMPLE_RATIO": 1,
  "VERBOSE": false,
  "FEATURES_STORE": "/home/raquellrdc/Desktop/postdoc/kinoml_tech_paper_final/kinoml/examples/experiments"
}

for mtype_name in MEASUREMENT_TYPES:
    mtype_metrics = metrics.get(mtype_name)
    if not mtype_metrics:
        continue

    display(Markdown(f"#### {mtype_name}"))

    # flatten dict a bit: from dict["test"]["r2"]["mean"] to dict["test"]["r2_mean"]
    flattened = {}
    for ttype, scores in mtype_metrics.items():
        flattened[ttype] = {}
        for score, stats in scores.items():
            for stat, value in stats.items():
                flattened[ttype][f"{score}_{stat}"] = value

    df = pd.DataFrame.from_dict(flattened, orient="index")
    with pd.option_context("display.float_format", "{:.3f}".format, "display.max_rows", len(df)):
        display(
            df.style.background_gradient(subset=["r2_mean"], low=0, high=1, vmin=0, vmax=1)
              .apply(lambda x: ['font-weight: bold' for v in x], subset=["r2_mean"])
        )

pKiMeasurement

	mae_mean	mae_std	mse_mean	mse_std	r2_mean	r2_std	rmse_mean	rmse_std
train	0.177771	0.015785	0.052921	0.008807	0.967586	0.007924	0.229248	0.019131
test	0.166451	0.018611	0.041571	0.008508	0.981131	0.005752	0.202837	0.020681
val	0.193261	0.026235	0.065315	0.015376	0.930327	0.025522	0.253769	0.030277

pIC50Measurement

	mae_mean	mae_std	mse_mean	mse_std	r2_mean	r2_std	rmse_mean	rmse_std
train	0.235393	0.005219	0.103362	0.005762	0.948592	0.002752	0.321376	0.008907
test	0.232105	0.007312	0.101654	0.007653	0.949771	0.004129	0.318607	0.011975
val	0.238604	0.007122	0.105168	0.008246	0.947172	0.003796	0.324051	0.012595

pKdMeasurement

	mae_mean	mae_std	mse_mean	mse_std	r2_mean	r2_std	rmse_mean	rmse_std
train	0.249806	0.053278	0.170412	0.079378	0.863479	0.071541	0.401279	0.096887
test	0.273753	0.087242	0.210392	0.142430	0.784935	0.224324	0.432251	0.153464
val	0.221559	0.061849	0.119945	0.054289	0.893225	0.070891	0.335753	0.084941

print("Run finished at", datetime.now())

Run finished at 2023-11-06 10:53:44.645164

Save reports to disk

from kinoml.utils import watermark
w = watermark()

Watermark
---------
Last updated: 2023-11-06T10:53:44.649391+01:00

Python implementation: CPython
Python version       : 3.9.18
IPython version      : 8.15.0

Compiler    : GCC 12.3.0
OS          : Linux
Release     : 6.2.0-36-generic
Machine     : x86_64
Processor   : x86_64
CPU cores   : 16
Architecture: 64bit

Hostname: aleph

Git hash: d2352d6e07d594ed9fd973b544529f89feb82d78

numpy  : 1.26.0
json   : 2.0.9
sys    : 3.9.18 | packaged by conda-forge | (main, Aug 30 2023, 03:49:32)
[GCC 12.3.0]
kinoml : 0+unknown
torch  : 2.1.0
awkward: 2.4.6
pandas : 2.1.1

Watermark: 2.4.3


nvidia-smi
----------
stdout:
Mon Nov  6 10:53:44 2023
+-----------------------------------------------------------------------------+
| NVIDIA-SMI 525.147.05   Driver Version: 525.147.05   CUDA Version: 12.0     |
|-------------------------------+----------------------+----------------------+
| GPU  Name        Persistence-M| Bus-Id        Disp.A | Volatile Uncorr. ECC |
| Fan  Temp  Perf  Pwr:Usage/Cap|         Memory-Usage | GPU-Util  Compute M. |
|                               |                      |               MIG M. |
|===============================+======================+======================|
|   0  NVIDIA GeForce ...  Off  | 00000000:01:00.0  On |                  N/A |
| N/A   62C    P8    21W /  80W |     49MiB / 16384MiB |     12%      Default |
|                               |                      |                  N/A |
+-------------------------------+----------------------+----------------------+

+-----------------------------------------------------------------------------+
| Processes:                                                                  |
|  GPU   GI   CI        PID   Type   Process name                  GPU Memory |
|        ID   ID                                                   Usage      |
|=============================================================================|
|    0   N/A  N/A      1260      G   /usr/lib/xorg/Xorg                 45MiB |
+-----------------------------------------------------------------------------+

conda info
----------
sys.version: 3.11.5 (main, Sep 11 2023, 13:54:46) [GC...
sys.prefix: /home/raquellrdc/anaconda3
sys.executable: /home/raquellrdc/anaconda3/bin/python
conda location: /home/raquellrdc/anaconda3/lib/python3.11/site-packages/conda
conda-build: /home/raquellrdc/anaconda3/bin/conda-build
conda-content-trust: /home/raquellrdc/anaconda3/bin/conda-content-trust
conda-convert: /home/raquellrdc/anaconda3/bin/conda-convert
conda-debug: /home/raquellrdc/anaconda3/bin/conda-debug
conda-develop: /home/raquellrdc/anaconda3/bin/conda-develop
conda-env: /home/raquellrdc/anaconda3/bin/conda-env
conda-index: /home/raquellrdc/anaconda3/bin/conda-index
conda-inspect: /home/raquellrdc/anaconda3/bin/conda-inspect
conda-metapackage: /home/raquellrdc/anaconda3/bin/conda-metapackage
conda-pack: /home/raquellrdc/anaconda3/bin/conda-pack
conda-render: /home/raquellrdc/anaconda3/bin/conda-render
conda-repo: /home/raquellrdc/anaconda3/bin/conda-repo
conda-server: /home/raquellrdc/anaconda3/bin/conda-server
conda-skeleton: /home/raquellrdc/anaconda3/bin/conda-skeleton
conda-token: /home/raquellrdc/anaconda3/bin/conda-token
conda-verify: /home/raquellrdc/anaconda3/bin/conda-verify
user site dirs: ~/.local/lib/python3.10

CIO_TEST: <not set>
CONDA_DEFAULT_ENV: kinoml_env
CONDA_EXE: /home/raquellrdc/anaconda3/bin/conda
CONDA_PREFIX: /home/raquellrdc/anaconda3/envs/kinoml_env
CONDA_PROMPT_MODIFIER: (kinoml_env)
CONDA_PYTHON_EXE: /home/raquellrdc/anaconda3/bin/python
CONDA_ROOT: /home/raquellrdc/anaconda3
CONDA_SHLVL: 1
CURL_CA_BUNDLE: <not set>
LD_PRELOAD: <not set>
PATH: /home/raquellrdc/anaconda3/envs/kinoml_env/bin:/home/raquellrdc/anaconda3/condabin:/home/raquellrdc/.local/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/usr/local/games:/snap/bin
PYTHONHASHSEED: 1234
REQUESTS_CA_BUNDLE: <not set>
SSL_CERT_FILE: <not set>
XDG_SEAT_PATH: /org/freedesktop/DisplayManager/Seat0
XDG_SESSION_PATH: /org/freedesktop/DisplayManager/Session1

conda list
----------
# packages in environment at /home/raquellrdc/anaconda3/envs/kinoml_env:
#
# Name                    Version                   Build  Channel
_libgcc_mutex             0.1                 conda_forge    conda-forge
_openmp_mutex             4.5                       2_gnu    conda-forge
_py-xgboost-mutex         2.0                       gpu_0    conda-forge
alabaster                 0.7.13                   pypi_0    pypi
ambertools                23.3             py39h7fa913e_4    conda-forge
amberutils                21.0                     pypi_0    pypi
ansiwrap                  0.8.4                      py_0    conda-forge
anyio                     3.5.0            py39h06a4308_0
appdirs                   1.4.4              pyh9f0ad1d_0    conda-forge
argon2-cffi               21.3.0             pyhd3eb1b0_0
argon2-cffi-bindings      21.2.0           py39h7f8727e_0
arpack                    3.8.0           nompi_h0baa96a_101    conda-forge
arrow                     1.3.0              pyhd8ed1ab_0    conda-forge
asttokens                 2.0.5              pyhd3eb1b0_0
astunparse                1.6.3              pyhd8ed1ab_0    conda-forge
async-lru                 2.0.4              pyhd8ed1ab_0    conda-forge
attrs                     23.1.0           py39h06a4308_0
awkward                   2.4.6              pyhd8ed1ab_0    conda-forge
awkward-cpp               24               py39h7633fee_0    conda-forge
aws-c-auth                0.7.4                h1083cbe_2    conda-forge
aws-c-cal                 0.6.2                h09139f6_2    conda-forge
aws-c-common              0.9.3                hd590300_0    conda-forge
aws-c-compression         0.2.17               h184a658_3    conda-forge
aws-c-event-stream        0.3.2                h6fea174_2    conda-forge
aws-c-http                0.7.13               hb59894b_2    conda-forge
aws-c-io                  0.13.33              h161b759_0    conda-forge
aws-c-mqtt                0.9.7                h55cd26b_0    conda-forge
aws-c-s3                  0.3.17               hfb4bb88_4    conda-forge
aws-c-sdkutils            0.1.12               h184a658_2    conda-forge
aws-checksums             0.1.17               h184a658_2    conda-forge
aws-crt-cpp               0.24.2               ha28989d_2    conda-forge
aws-sdk-cpp               1.11.156             h314d761_4    conda-forge
babel                     2.11.0           py39h06a4308_0
backcall                  0.2.0              pyhd3eb1b0_0
beautifulsoup4            4.12.2           py39h06a4308_0
biopandas                 0.4.1              pyhd8ed1ab_1    conda-forge
biopython                 1.77             py39h27cfd23_0
biotite                   0.38.0           py39h44dd56e_0    conda-forge
black                     23.3.0           py39h06a4308_0
blas                      1.0                         mkl
bleach                    4.1.0              pyhd3eb1b0_0
blosc                     1.21.5               h0f2a231_0    conda-forge
bokeh                     3.2.1            py39h2f386ee_0
bravado                   11.0.3             pyhd8ed1ab_0    conda-forge
bravado-core              5.17.1             pyhd8ed1ab_0    conda-forge
brotli                    1.0.9                he6710b0_2
brotli-python             1.0.9            py39h6a678d5_7
bzip2                     1.0.8                h7b6447c_0
c-ares                    1.20.1               hd590300_0    conda-forge
c-blosc2                  2.10.5               hb4ffafa_0    conda-forge
ca-certificates           2023.08.22           h06a4308_0
cached-property           1.5.2                hd8ed1ab_1    conda-forge
cached_property           1.5.2              pyha770c72_1    conda-forge
cachetools                5.3.1              pyhd8ed1ab_0    conda-forge
cairo                     1.18.0               h3faef2a_0    conda-forge
certifi                   2023.7.22        py39h06a4308_0
cffi                      1.15.1           py39h5eee18b_3
cftime                    1.6.2            py39h7deecbd_0
charset-normalizer        2.0.4              pyhd3eb1b0_0
click                     8.0.4            py39h06a4308_0
cloudpickle               2.2.1            py39h06a4308_0
codecov                   2.1.13             pyhd8ed1ab_0    conda-forge
colorama                  0.4.6            py39h06a4308_0
comm                      0.1.2            py39h06a4308_0
contourpy                 1.0.5            py39hdb19cb5_0
coverage                  7.2.2            py39h5eee18b_0
cpuonly                   2.0                           0    pytorch
cuda-version              11.8                 h70ddcb2_2    conda-forge
cudatoolkit               11.8.0              h4ba93d1_12    conda-forge
cycler                    0.11.0             pyhd3eb1b0_0
cytoolz                   0.12.0           py39h5eee18b_0
dask                      2023.10.0          pyhd8ed1ab_0    conda-forge
dask-core                 2023.10.0          pyhd8ed1ab_0    conda-forge
dask-jobqueue             0.8.2              pyhd8ed1ab_0    conda-forge
debugpy                   1.6.7            py39h6a678d5_0
decorator                 5.1.1              pyhd3eb1b0_0
defusedxml                0.7.1              pyhd3eb1b0_0
distributed               2023.10.0          pyhd8ed1ab_0    conda-forge
docker-pycreds            0.4.0                    pypi_0    pypi
docutils                  0.20.1                   pypi_0    pypi
edgembar                  0.2                      pypi_0    pypi
entrypoints               0.4              py39h06a4308_0
exceptiongroup            1.0.4            py39h06a4308_0
execnet                   1.9.0              pyhd3eb1b0_0
executing                 0.8.3              pyhd3eb1b0_0
expat                     2.5.0                h6a678d5_0
fasteners                 0.16.3             pyhd3eb1b0_0
ffmpeg                    4.3                  hf484d3e_0    pytorch
fftw                      3.3.10          nompi_hc118613_108    conda-forge
filelock                  3.9.0            py39h06a4308_0
font-ttf-dejavu-sans-mono 2.37                 hd3eb1b0_0
font-ttf-inconsolata      2.001                hcb22688_0
font-ttf-source-code-pro  2.030                hd3eb1b0_0
font-ttf-ubuntu           0.83                 h8b1ccd4_0
fontconfig                2.14.2               h14ed4e7_0    conda-forge
fonts-anaconda            1                    h8fa9717_0
fonts-conda-ecosystem     1                    hd3eb1b0_0
fonttools                 4.25.0             pyhd3eb1b0_0
fqdn                      1.5.1              pyhd8ed1ab_0    conda-forge
freetype                  2.12.1               h4a9f257_0
fsspec                    2023.9.2         py39h06a4308_0
gettext                   0.21.1               h27087fc_0    conda-forge
gflags                    2.2.2                he6710b0_0
giflib                    5.2.1                h5eee18b_3
gitdb                     4.0.11                   pypi_0    pypi
gitpython                 3.1.40                   pypi_0    pypi
glog                      0.6.0                h6f12383_0    conda-forge
gmp                       6.2.1                h295c915_3
gmpy2                     2.1.2            py39heeb90bb_0
gnutls                    3.6.15               he1e5248_0
greenlet                  2.0.1            py39h6a678d5_0
griddataformats           1.0.1              pyhd8ed1ab_0    conda-forge
gsd                       3.2.0            py39h44dd56e_0    conda-forge
h5py                      3.10.0          nompi_py39h87cadad_100    conda-forge
hdf4                      4.2.15               h9772cbc_5    conda-forge
hdf5                      1.14.2          nompi_h4f84152_100    conda-forge
heapdict                  1.0.1              pyhd3eb1b0_0
icu                       73.2                 h59595ed_0    conda-forge
idna                      3.4              py39h06a4308_0
imagesize                 1.4.1                    pypi_0    pypi
importlib-metadata        6.0.0            py39h06a4308_0
importlib-resources       6.1.0              pyhd8ed1ab_0    conda-forge
importlib_metadata        6.0.0                hd3eb1b0_0
importlib_resources       6.1.0              pyhd8ed1ab_0    conda-forge
iniconfig                 1.1.1              pyhd3eb1b0_0
intel-openmp              2023.1.0         hdb19cb5_46305
ipykernel                 6.25.0           py39h2f386ee_0
ipython                   8.15.0           py39h06a4308_0
ipython_genutils          0.2.0              pyhd3eb1b0_1
ipywidgets                8.0.4            py39h06a4308_0
isoduration               20.11.0            pyhd8ed1ab_0    conda-forge
jedi                      0.18.1           py39h06a4308_1
jinja2                    3.1.2            py39h06a4308_0
joblib                    1.2.0            py39h06a4308_0
jpeg                      9e                   h5eee18b_1
json5                     0.9.6              pyhd3eb1b0_0
jsonpointer               2.4              py39hf3d152e_3    conda-forge
jsonref                   0.2                        py_0    conda-forge
jsonschema                4.19.1             pyhd8ed1ab_0    conda-forge
jsonschema-specifications 2023.7.1           pyhd8ed1ab_0    conda-forge
jsonschema-with-format-nongpl 4.19.1             pyhd8ed1ab_0    conda-forge
jupyter-lsp               2.2.0              pyhd8ed1ab_0    conda-forge
jupyter_client            7.4.9            py39h06a4308_0
jupyter_core              5.3.0            py39h06a4308_0
jupyter_events            0.7.0              pyhd8ed1ab_2    conda-forge
jupyter_server            2.7.3              pyhd8ed1ab_1    conda-forge
jupyter_server_terminals  0.4.4              pyhd8ed1ab_1    conda-forge
jupyterlab                4.0.7              pyhd8ed1ab_0    conda-forge
jupyterlab_pygments       0.1.2                      py_0
jupyterlab_server         2.25.0             pyhd8ed1ab_0    conda-forge
jupyterlab_widgets        3.0.9              pyhd8ed1ab_0    conda-forge
kinoml                    0+unknown                pypi_0    pypi
kiwisolver                1.4.4            py39h6a678d5_0
krb5                      1.20.1               h143b758_1
lame                      3.100                h7b6447c_0
lcms2                     2.12                 h3be6417_0
ld_impl_linux-64          2.38                 h1181459_1
lerc                      3.0                  h295c915_0
libabseil                 20230802.1      cxx17_h59595ed_0    conda-forge
libaec                    1.1.2                h59595ed_1    conda-forge
libarrow                  13.0.0           h4121bdd_9_cpu    conda-forge
libblas                   3.9.0           1_h86c2bf4_netlib    conda-forge
libboost                  1.82.0               h109eef0_2
libboost-python           1.82.0           py39hda80f44_6    conda-forge
libbrotlicommon           1.1.0                hd590300_1    conda-forge
libbrotlidec              1.1.0                hd590300_1    conda-forge
libbrotlienc              1.1.0                hd590300_1    conda-forge
libcrc32c                 1.1.2                h6a678d5_0
libcurl                   8.4.0                h251f7ec_0
libdeflate                1.17                 h5eee18b_1
libedit                   3.1.20221030         h5eee18b_0
libev                     4.33                 h7f8727e_1
libevent                  2.1.12               hdbd6064_1
libffi                    3.4.4                h6a678d5_0
libgcc-ng                 13.2.0               h807b86a_2    conda-forge
libgfortran-ng            13.2.0               h69a702a_2    conda-forge
libgfortran5              13.2.0               ha4646dd_2    conda-forge
libglib                   2.78.0               hebfc3b9_0    conda-forge
libgomp                   13.2.0               h807b86a_2    conda-forge
libgoogle-cloud           2.12.0               h19a6dae_3    conda-forge
libgrpc                   1.58.1               he06187c_2    conda-forge
libiconv                  1.17                 h166bdaf_0    conda-forge
libidn2                   2.3.4                h5eee18b_0
libjpeg-turbo             2.0.0                h9bf148f_0    pytorch
liblapack                 3.9.0           5_h92ddd45_netlib    conda-forge
libnetcdf                 4.9.2           nompi_h80fb2b6_112    conda-forge
libnghttp2                1.57.0               h2d74bed_0
libnsl                    2.0.0                h5eee18b_0
libnuma                   2.0.16               h0b41bf4_1    conda-forge
libpng                    1.6.39               h5eee18b_0
libprotobuf               4.24.3               hf27288f_1    conda-forge
libre2-11                 2023.06.02           h7a70373_0    conda-forge
libsodium                 1.0.18               h7b6447c_0
libsqlite                 3.43.2               h2797004_0    conda-forge
libssh2                   1.10.0               hdbd6064_2
libstdcxx-ng              13.2.0               h7e041cc_2    conda-forge
libtasn1                  4.19.0               h5eee18b_0
libthrift                 0.19.0               hb90f79a_1    conda-forge
libtiff                   4.5.1                h6a678d5_0
libunistring              0.9.10               h27cfd23_0
libutf8proc               2.8.0                h166bdaf_0    conda-forge
libuuid                   2.38.1               h0b41bf4_0    conda-forge
libwebp                   1.3.2                h11a3e52_0
libwebp-base              1.3.2                h5eee18b_0
libxcb                    1.15                 h7f8727e_0
libxgboost                1.7.6           cuda118h4159b1e_5    conda-forge
libxml2                   2.11.5               h232c23b_1    conda-forge
libxslt                   1.1.37               h0054252_1    conda-forge
libzip                    1.10.1               h2629f0a_3    conda-forge
libzlib                   1.2.13               hd590300_5    conda-forge
lightning-utilities       0.9.0            py39h06a4308_0
llvm-openmp               14.0.6               h9e868ea_0
locket                    1.0.0            py39h06a4308_0
lxml                      4.9.3            py39hed45dcc_1    conda-forge
lz4                       4.3.2            py39h5eee18b_0
lz4-c                     1.9.4                h6a678d5_0
lzo                       2.10              h516909a_1000    conda-forge
markupsafe                2.1.1            py39h7f8727e_0
matplotlib-base           3.8.0            py39he9076e7_2    conda-forge
matplotlib-inline         0.1.6            py39h06a4308_0
mda-xdrlib                0.2.0              pyhd8ed1ab_0    conda-forge
mdanalysis                2.3.0            py39h4661b88_1    conda-forge
mdtraj                    1.9.9            py39h031bd0f_0    conda-forge
mistune                   0.8.4           py39h27cfd23_1000
mkl                       2023.1.0         h213fc3f_46343
mkl-service               2.4.0            py39h5eee18b_1
mkl_fft                   1.3.8            py39h5eee18b_0
mkl_random                1.2.4            py39hdb19cb5_0
mmpbsa-py                 16.0                     pypi_0    pypi
mmtf-python               1.1.3              pyhd8ed1ab_0    conda-forge
monotonic                 1.5                        py_0
mpc                       1.1.0                h10f8cd9_1
mpfr                      4.0.2                hb69a4c5_1
mpmath                    1.3.0            py39h06a4308_0
mrcfile                   1.4.3              pyhd8ed1ab_0    conda-forge
msgpack-python            1.0.3            py39hd09550d_0
munkres                   1.1.4                      py_0
mypy_extensions           1.0.0            py39h06a4308_0
nbclassic                 0.5.5            py39h06a4308_0
nbclient                  0.5.13           py39h06a4308_0
nbconvert                 6.5.3              pyhd8ed1ab_0    conda-forge
nbconvert-core            6.5.3              pyhd8ed1ab_0    conda-forge
nbconvert-pandoc          6.5.3              pyhd8ed1ab_0    conda-forge
nbformat                  5.9.2            py39h06a4308_0
nbval                     0.10.0             pyhd8ed1ab_0    conda-forge
nccl                      2.19.3.1             h6103f9b_0    conda-forge
ncurses                   6.4                  h6a678d5_0
nest-asyncio              1.5.6            py39h06a4308_0
netcdf-fortran            4.6.1           nompi_hacb5139_102    conda-forge
netcdf4                   1.6.4           nompi_py39h4282601_103    conda-forge
nettle                    3.7.3                hbbd107a_1
networkx                  3.1              py39h06a4308_0
nglview                   3.0.8              pyh1da8cd4_0    conda-forge
notebook                  7.0.5              pyhd8ed1ab_0    conda-forge
notebook-shim             0.2.2            py39h06a4308_0
numexpr                   2.7.3            py39hde0f152_1    conda-forge
numpy                     1.26.0           py39h5f9d8c6_0
numpy-base                1.26.0           py39hb5e798b_0
ocl-icd                   2.3.1                h7f98852_0    conda-forge
ocl-icd-system            1.0.0                         1    conda-forge
opencadd                  0.2.2              pyhd8ed1ab_0    conda-forge
openeye-toolkits          2023.1.1                 py39_0    openeye
openff-amber-ff-ports     0.0.3              pyh6c4a22f_0    conda-forge
openff-forcefields        2023.08.0          pyh1a96a4e_0    conda-forge
openff-interchange        0.2.2              pyhd8ed1ab_0    conda-forge
openff-interchange-base   0.2.2              pyhd8ed1ab_0    conda-forge
openff-toolkit            0.11.2             pyhd8ed1ab_2    conda-forge
openff-toolkit-base       0.11.2             pyhd8ed1ab_2    conda-forge
openff-units              0.1.8              pyh1a96a4e_1    conda-forge
openff-utilities          0.1.10             pyhd8ed1ab_0    conda-forge
openh264                  2.1.1                h4ff587b_0
openjpeg                  2.4.0                h3ad879b_0
openmm                    8.0.0            py39he81762f_3    conda-forge
openssl                   3.1.3                hd590300_0    conda-forge
orc                       1.9.0                h208142c_3    conda-forge
overrides                 7.4.0              pyhd8ed1ab_0    conda-forge
packaging                 23.1             py39h06a4308_0
packmol                   20.010               h86c2bf4_0    conda-forge
packmol-memgen            2023.2.24                pypi_0    pypi
pandas                    2.1.1            py39hddac248_1    conda-forge
pandoc                    2.19.2               h32600fe_2    conda-forge
pandocfilters             1.5.0              pyhd3eb1b0_0
panedr                    0.7.2              pyhd8ed1ab_0    conda-forge
papermill                 2.2.2              pyhd8ed1ab_0    conda-forge
parmed                    4.1.0            py39h227be39_0    conda-forge
parso                     0.8.3              pyhd3eb1b0_0
partd                     1.4.0            py39h06a4308_0
pathspec                  0.10.3           py39h06a4308_0
pathtools                 0.1.2                    pypi_0    pypi
pbr                       5.11.1             pyhd8ed1ab_0    conda-forge
pcre2                     10.40                hc3806b6_0    conda-forge
pdb4amber                 22.0                     pypi_0    pypi
perl                      5.32.1          4_hd590300_perl5    conda-forge
pexpect                   4.8.0              pyhd3eb1b0_3
pickleshare               0.7.5           pyhd3eb1b0_1003
pillow                    10.0.1           py39ha6cbd5a_0
pint                      0.19.2             pyhd8ed1ab_0    conda-forge
pip                       23.3               pyhd8ed1ab_0    conda-forge
pixman                    0.42.2               h59595ed_0    conda-forge
pkgutil-resolve-name      1.3.10             pyhd8ed1ab_1    conda-forge
platformdirs              3.10.0           py39h06a4308_0
pluggy                    1.0.0            py39h06a4308_1
prometheus_client         0.14.1           py39h06a4308_0
prompt-toolkit            3.0.36           py39h06a4308_0
protobuf                  4.24.4                   pypi_0    pypi
psutil                    5.9.0            py39h5eee18b_0
ptyprocess                0.7.0              pyhd3eb1b0_2
pure_eval                 0.2.2              pyhd3eb1b0_0
py-cpuinfo                9.0.0              pyhd8ed1ab_0    conda-forge
py-xgboost                1.7.6           cuda118py39h6e70402_5    conda-forge
pyarrow                   13.0.0          py39h6925388_9_cpu    conda-forge
pycairo                   1.21.0           py39h287db57_0
pycparser                 2.21               pyhd3eb1b0_0
pydantic                  1.10.13          py39hd1e30aa_0    conda-forge
pyedr                     0.7.2              pyhd8ed1ab_0    conda-forge
pyg                       2.4.0           py39_torch_2.1.0_cpu    pyg
pygments                  2.15.1           py39h06a4308_1
pymsmt                    22.0                     pypi_0    pypi
pyparsing                 3.0.9            py39h06a4308_0
pyrsistent                0.18.0           py39heee7806_0
pysocks                   1.7.1            py39h06a4308_0
pytables                  3.9.1            py39hfbd31a7_0    conda-forge
pytest                    7.4.2              pyhd8ed1ab_0    conda-forge
pytest-cov                4.1.0              pyhd8ed1ab_0    conda-forge
pytest-xdist              3.3.1              pyhd8ed1ab_0    conda-forge
python                    3.9.18          h0755675_0_cpython    conda-forge
python-constraint         1.4.0                      py_0    conda-forge
python-dateutil           2.8.2              pyhd3eb1b0_0
python-fastjsonschema     2.16.2           py39h06a4308_0
python-json-logger        2.0.7              pyhd8ed1ab_0    conda-forge
python-lmdb               1.4.1            py39h6a678d5_0
python-tzdata             2023.3             pyhd3eb1b0_0
python_abi                3.9                      4_cp39    conda-forge
pytorch                   2.1.0               py3.9_cpu_0    pytorch
pytorch-lightning         2.1.0              pyhd8ed1ab_0    conda-forge
pytorch-mutex             1.0                         cpu    pytorch
pytraj                    2.0.6                    pypi_0    pypi
pytz                      2023.3.post1     py39h06a4308_0
pyyaml                    6.0              py39h5eee18b_1
pyzmq                     25.1.1           py39hb257651_1    conda-forge
rdkit                     2023.09.1        py39hce5ca95_0    conda-forge
rdma-core                 28.9                 h59595ed_1    conda-forge
re2                       2023.06.02           h2873b5e_0    conda-forge
readline                  8.2                  h5eee18b_0
referencing               0.30.2             pyhd8ed1ab_0    conda-forge
reportlab                 3.5.67           py39hfdd840d_1
requests                  2.31.0             pyhd8ed1ab_0    conda-forge
rfc3339-validator         0.1.4              pyhd8ed1ab_0    conda-forge
rfc3986-validator         0.1.1              pyh9f0ad1d_0    conda-forge
rpds-py                   0.10.6           py39h9fdd4d6_0    conda-forge
ruamel.yaml               0.17.35          py39hd1e30aa_0    conda-forge
ruamel.yaml.clib          0.2.6            py39h5eee18b_1
s2n                       1.3.54               h06160fa_0    conda-forge
sander                    22.0                     pypi_0    pypi
scikit-learn              1.3.0            py39h1128e8f_0
scipy                     1.11.3           py39h5f9d8c6_0
seaborn                   0.12.2           py39h06a4308_0
send2trash                1.8.2              pyh41d4057_0    conda-forge
sentry-sdk                1.32.0                   pypi_0    pypi
setproctitle              1.3.3                    pypi_0    pypi
setuptools                68.0.0           py39h06a4308_0
simplejson                3.17.6           py39h7f8727e_0
six                       1.16.0             pyhd3eb1b0_1
sklearn-pytorch           0.1.0                    pypi_0    pypi
smirnoff99frosst          1.1.0              pyh44b312d_0    conda-forge
smmap                     5.0.1                    pypi_0    pypi
snappy                    1.1.10               h9fff704_0    conda-forge
sniffio                   1.2.0            py39h06a4308_1
snowballstemmer           2.2.0                    pypi_0    pypi
sortedcontainers          2.4.0              pyhd3eb1b0_0
soupsieve                 2.5              py39h06a4308_0
sphinx                    7.2.6                    pypi_0    pypi
sphinxcontrib-applehelp   1.0.7                    pypi_0    pypi
sphinxcontrib-devhelp     1.0.5                    pypi_0    pypi
sphinxcontrib-htmlhelp    2.0.4                    pypi_0    pypi
sphinxcontrib-jsmath      1.0.1                    pypi_0    pypi
sphinxcontrib-qthelp      1.0.6                    pypi_0    pypi
sphinxcontrib-serializinghtml 1.1.9                    pypi_0    pypi
sqlalchemy                2.0.21           py39h5eee18b_0
stack_data                0.2.0              pyhd3eb1b0_0
swagger-spec-validator    3.0.3              pyhd8ed1ab_0    conda-forge
sympy                     1.11.1           py39h06a4308_0
tbb                       2021.8.0             hdb19cb5_0
tblib                     1.7.0              pyhd3eb1b0_0
tenacity                  8.2.2            py39h06a4308_0
terminado                 0.17.1           py39h06a4308_0
textwrap3                 0.9.2                      py_0    conda-forge
threadpoolctl             2.2.0              pyh0d69192_0
tidynamics                1.1.2              pyhd8ed1ab_0    conda-forge
tinycss2                  1.2.1            py39h06a4308_0
tk                        8.6.13               h2797004_0    conda-forge
toml                      0.10.2             pyhd3eb1b0_0
tomli                     2.0.1            py39h06a4308_0
toolz                     0.12.0           py39h06a4308_0
torchaudio                2.1.0                  py39_cpu    pytorch
torchmetrics              0.11.4           py39h2f386ee_1
torchvision               0.16.0                   pypi_0    pypi
tornado                   6.3.3            py39h5eee18b_0
tqdm                      4.66.1             pyhd8ed1ab_0    conda-forge
traitlets                 5.7.1            py39h06a4308_0
types-python-dateutil     2.8.19.14          pyhd8ed1ab_0    conda-forge
typing                    3.10.0.0         py39h06a4308_0
typing-extensions         4.7.1            py39h06a4308_0
typing_extensions         4.7.1            py39h06a4308_0
typing_utils              0.1.0              pyhd8ed1ab_0    conda-forge
tzdata                    2023c                h04d1e81_0
ucx                       1.15.0               h64cca9d_0    conda-forge
uri-template              1.3.0              pyhd8ed1ab_0    conda-forge
urllib3                   2.0.3            py39h06a4308_0
wandb                     0.15.12                  pypi_0    pypi
watermark                 2.4.3              pyhd8ed1ab_0    conda-forge
wcwidth                   0.2.5              pyhd3eb1b0_0
webcolors                 1.13               pyhd8ed1ab_0    conda-forge
webencodings              0.5.1            py39h06a4308_1
websocket-client          0.58.0           py39h06a4308_4
wheel                     0.41.2           py39h06a4308_0
widgetsnbextension        4.0.5            py39h06a4308_0
xgboost                   1.7.6           cuda118py39h6e70402_5    conda-forge
xmltodict                 0.13.0             pyhd8ed1ab_0    conda-forge
xorg-kbproto              1.0.7             h7f98852_1002    conda-forge
xorg-libice               1.1.1                hd590300_0    conda-forge
xorg-libsm                1.2.4                h7391055_0    conda-forge
xorg-libx11               1.8.7                h8ee46fc_0    conda-forge
xorg-libxext              1.3.4                h0b41bf4_2    conda-forge
xorg-libxrender           0.9.11               hd590300_0    conda-forge
xorg-libxt                1.3.0                hd590300_1    conda-forge
xorg-renderproto          0.11.1            h7f98852_1002    conda-forge
xorg-xextproto            7.3.0             h0b41bf4_1003    conda-forge
xorg-xproto               7.0.31            h27cfd23_1007
xyzservices               2022.9.0         py39h06a4308_1
xz                        5.4.2                h5eee18b_0
yaml                      0.2.5                h7b6447c_0
zeromq                    4.3.4                h2531618_0
zict                      3.0.0            py39h06a4308_0
zipp                      3.11.0           py39h06a4308_0
zlib                      1.2.13               hd590300_5    conda-forge
zlib-ng                   2.0.7                h0b41bf4_0    conda-forge
zstd                      1.5.5                hc292b87_0

%%capture cap --no-stderr
w = watermark()

import json

with open(OUT / "performance.json", "w") as f:
    json.dump(metrics, f, default=str, indent=2)

with open(OUT/ "watermark.txt", "w") as f:
    f.write(cap.stdout)

with open(OUT / "hparams.json", "w") as f:
    json.dump(_hparams, f, default=str, indent=2)

And this is it! We have run an experiment end to end, from obtaining the data to evaluating and saving the model!