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DeepChem: Deep Learning for Life Sciences

Deep chem tutorial

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0% found this document useful (0 votes)

128 views654 pages

DeepChem: Deep Learning for Life Sciences

Deep chem tutorial

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Deep Forest Publishing Deep Forest Publishing

DeepChem
The DeepChem Book
The DeepChem Book is a step-by-step tutorial series for deep
life sciences. The author, Bharath Ramsundar and the
DeepChem team, cover the essential tools and techniques for
mastering deep learning in life sciences. Tailored for
beginners in both machine learning and life sciences, the

The
book builds a repertoire of tools required to perform
meaningful work in the dynamic field of life sciences. Going
beyond machine learning, the tutorial covers critical aspects

DeepChem
of data handling necessary for constructing systems within
the deep life sciences. Executed on Google Colab, these
tutorials prioritize accessibility and convenience, providing
an open avenue for exploration.
Book
“The DeepChem project aims to make high quality open source
software for scientific machine learning more accessible to
scientists and developers worldwide. We have a particular Democratizing Deep Learning
for Sciences
focus on molecular machine learning and drug discovery, but
also support a broad range of applications in bioinformatics,
materials science, and computational physics. I started
DeepChem while doing my Ph.D. at Stanford, but today
DeepChem operates as a global distributed community of Ramsundar
researchers spread across many academic and industrial
institutions. We hope that you will join our community and
help us build!”
Bharath
- Bharath Ramsundar

www.deepchem.io
www.deepforestsci.com Bharath Ramsundar and the DeepChem Team
The DeepChem Book
Democratizing Deep-Learning for Drug Discovery Quantum Chemistry,
Materials Science and Biology

Bharath Ramsundar and the DeepChem Community

Acknowledgement
We acknowledge the DeepChem community for their contributions and support.
Contents
1. Introduction To Deepchem
1. The Basic Tools of the Deep Life Sciences
2. Working With Datasets
3. An Introduction To MoleculeNet
4. Molecular Fingerprints
5. Creating Models with TensorFlow and PyTorch
6. Introduction to Graph Convolutions
7. Going Deeper on Molecular Featurizations
8. Working With Splitters
9. Advanced Model Training
10. Creating a high fidelity model from experimental data
11. Putting Multitask Learning to Work
12. Modeling Protein Ligand Interactions
13. Modeling Protein Ligand Interactions With Atomic Convolutions
14. Conditional Generative Adversarial Networks
15. Training a Generative Adversarial Network on MNIST
16. Advanced model training using hyperopt
17. Introduction to Gaussian Processes
18. PytorchLightning Integration

2. Molecular Machine Learning

1. Molecular Fingerprints
2. Going Deeper on Molecular Featurizations
3. Learning Unsupervised Embeddings for Molecules
4. Atomic Contributions for Molecules
5. Interactive Model Evaluation with Trident Chemwidgets
6. Transfer Learning With ChemBERTa Transformers
7. Training a Normalizing Flow on QM9
8. Large Scale Chemical Screens
9. Introduction to Molecular Attention Transformer
10. Generating molecules with MolGAN
11. Introduction to GROVER

3. Modeling Proteins
1. Protein Deep Learning

4. Protein Ligand Modeling

1. Modeling Protein Ligand Interactions
2. Modeling Protein Ligand Interactions With Atomic Convolutions
3. DeepChemXAlphafold

5. Quantum Chemistry
1. Exploring Quantum Chemistry with GDB1k
2. DeepQMC tutorial
3. Training an Exchange Correlation Functional using Deepchem
6. Bioinformatics
1. Introduction to Bioinformatics
2. Multisequence Alignments
3. Deep probabilistic analysis of single-cell omics data

7. Material Sciences
1. Introduction To Material Science

8. Machine Learning Methods

1. Using Reinforcement Learning to Play Pong
2. Introduction to Model Interpretability
3. Uncertainty In Deep Learning

9. Deep Differential Equations

1. Physics Informed Neural Networks
2. Introducing JaxModel and PINNModel
3. About Neural ODE : Using Torchdiffeq with Deepchem

10. Equivariance
1. Introduction to Equivariance
2. Modeling Protein Ligand Interactions With Atomic Convolutions
3. DeepChemXAlphafold

11. Olfaction
1. Predict Multi Label Odor Descriptors using OpenPOM
The Basic Tools of the Deep Life Sciences
Welcome to DeepChem's introductory tutorial for the deep life sciences. This series of notebooks is a step-by-step guide
for you to get to know the new tools and techniques needed to do deep learning for the life sciences. We'll start from
the basics, assuming that you're new to machine learning and the life sciences, and build up a repertoire of tools and
techniques that you can use to do meaningful work in the life sciences.

Scope: This tutorial will encompass both the machine learning and data handling needed to build systems for the deep
life sciences.

Colab
This tutorial and the rest in the sequences are designed to be done in Google colab. If you'd like to open this notebook in
colab, you can use the following link.

Open in Colab

Why do the DeepChem Tutorial?

1) Career Advancement: Applying AI in the life sciences is a booming industry at present. There are a host of newly
funded startups and initiatives at large pharmaceutical and biotech companies centered around AI. Learning and
mastering DeepChem will bring you to the forefront of this field and will prepare you to enter a career in this field.

2) Humanitarian Considerations: Disease is the oldest cause of human suffering. From the dawn of human
civilization, humans have suffered from pathogens, cancers, and neurological conditions. One of the greatest
achievements of the last few centuries has been the development of effective treatments for many diseases. By
mastering the skills in this tutorial, you will be able to stand on the shoulders of the giants of the past to help develop
new medicine.

3) Lowering the Cost of Medicine: The art of developing new medicine is currently an elite skill that can only be
practiced by a small core of expert practitioners. By enabling the growth of open source tools for drug discovery, you
can help democratize these skills and open up drug discovery to more competition. Increased competition can help
drive down the cost of medicine.

Getting Extra Credit

If you're excited about DeepChem and want to get more involved, there are some things that you can do right now:

Star DeepChem on GitHub! - https://github.com/deepchem/deepchem

Join the DeepChem forums and introduce yourself! - https://forum.deepchem.io
Say hi on the DeepChem gitter - https://gitter.im/deepchem/Lobby
Make a YouTube video teaching the contents of this notebook.

Prerequisites
This tutorial sequence will assume some basic familiarity with the Python data science ecosystem. We will assume that
you have familiarity with libraries such as Numpy, Pandas, and TensorFlow. We'll provide some brief refreshers on
basics through the tutorial so don't worry if you're not an expert.

Setup
The first step is to get DeepChem up and running. We recommend using Google Colab to work through this tutorial
series. You'll also need to run the following commands to get DeepChem installed on your colab notebook. We are going
to use a model based on tensorflow, because of that we've added [tensorflow] to the pip install command to ensure the
necessary dependencies are also installed

!pip install --pre deepchem[tensorflow]

You can of course run this tutorial locally if you prefer. In this case, don't run the above cell since it will download and
install Anaconda on your local machine. In either case, we can now import the deepchem package to play with.

import deepchem as dc
dc.__version__
'2.5.0.dev'

Training a Model with DeepChem: A First Example

Deep learning can be used to solve many sorts of problems, but the basic workflow is usually the same. Here are the
typical steps you follow.

1. Select the data set you will train your model on (or create a new data set if there isn't an existing suitable one).
2. Create the model.
3. Train the model on the data.
4. Evaluate the model on an independent test set to see how well it works.
5. Use the model to make predictions about new data.

With DeepChem, each of these steps can be as little as one or two lines of Python code. In this tutorial we will walk
through a basic example showing the complete workflow to solve a real world scientific problem.

The problem we will solve is predicting the solubility of small molecules given their chemical formulas. This is a very
important property in drug development: if a proposed drug isn't soluble enough, you probably won't be able to get
enough into the patient's bloodstream to have a therapeutic effect. The first thing we need is a data set of measured
solubilities for real molecules. One of the core components of DeepChem is MoleculeNet, a diverse collection of chemical
and molecular data sets. For this tutorial, we can use the Delaney solubility data set. The property of solubility in this
data set is reported in log(solubility) where solubility is measured in moles/liter.

tasks, datasets, transformers = dc.molnet.load_delaney(featurizer='GraphConv')

train_dataset, valid_dataset, test_dataset = datasets

I won't say too much about this code right now. We will see many similar examples in later tutorials. There are two
details I do want to draw your attention to. First, notice the featurizer argument passed to the load_delaney()
function. Molecules can be represented in many ways. We therefore tell it which representation we want to use, or in
more technical language, how to "featurize" the data. Second, notice that we actually get three different data sets: a
training set, a validation set, and a test set. Each of these serves a different function in the standard deep learning
workflow.

Now that we have our data, the next step is to create a model. We will use a particular kind of model called a "graph
convolutional network", or "graphconv" for short.

model = dc.models.GraphConvModel(n_tasks=1, mode='regression', dropout=0.2,batch_normalize=False)

Here again I will not say much about the code. Later tutorials will give lots more information about GraphConvModel , as
well as other types of models provided by DeepChem.

We now need to train the model on the data set. We simply give it the data set and tell it how many epochs of training
to perform (that is, how many complete passes through the data to make).

model.fit(train_dataset, nb_epoch=100)

If everything has gone well, we should now have a fully trained model! But do we? To find out, we must evaluate the
model on the test set. We do that by selecting an evaluation metric and calling evaluate() on the model. For this
example, let's use the Pearson correlation, also known as r2, as our metric. We can evaluate it on both the training set
and test set.

metric = dc.metrics.Metric(dc.metrics.pearson_r2_score)
print("Training set score:", model.evaluate(train_dataset, [metric], transformers))
print("Test set score:", model.evaluate(test_dataset, [metric], transformers))

Training set score: {'pearson_r2_score': 0.9323622956442351}

Test set score: {'pearson_r2_score': 0.6898768897014962}

Notice that it has a higher score on the training set than the test set. Models usually perform better on the particular
data they were trained on than they do on similar but independent data. This is called "overfitting", and it is the reason
it is essential to evaluate your model on an independent test set.

Our model still has quite respectable performance on the test set. For comparison, a model that produced totally
random outputs would have a correlation of 0, while one that made perfect predictions would have a correlation of 1.
Our model does quite well, so now we can use it to make predictions about other molecules we care about.

Since this is just a tutorial and we don't have any other molecules we specifically want to predict, let's just use the first
ten molecules from the test set. For each one we print out the chemical structure (represented as a SMILES string) and
the predicted log(solubility). To put these predictions in context, we print out the log(solubility) values from the test set
as well.

solubilities = model.predict_on_batch(test_dataset.X[:10])
for molecule, solubility, test_solubility in zip(test_dataset.ids, solubilities, test_dataset.y):
print(solubility, test_solubility, molecule)

[-1.8629359] [-1.60114461] c1cc2ccc3cccc4ccc(c1)c2c34

[0.6617248] [0.20848251] Cc1cc(=O)[nH]c(=S)[nH]1
[-0.5705674] [-0.01602738] Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4
[-2.0929456] [-2.82191713] c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45
[-1.4962314] [-0.52891635] C1=Cc2cccc3cccc1c23
[1.8620405] [1.10168349] CC1CO1
[-0.5858227] [-0.88987406] CCN2c1ccccc1N(C)C(=S)c3cccnc23
[-0.9799993] [-0.52649706] CC12CCC3C(CCc4cc(O)ccc34)C2CCC1=O
[-1.0176951] [-0.76358725] Cn2cc(c1ccccc1)c(=O)c(c2)c3cccc(c3)C(F)(F)F
[0.05622783] [-0.64020358] ClC(Cl)(Cl)C(NC=O)N1C=CN(C=C1)C(NC=O)C(Cl)(Cl)Cl

Congratulations! Time to join the Community!

Star DeepChem on GitHub

This helps build awareness of the DeepChem project and the tools for open source drug discovery that we're trying to
build.

Join the DeepChem Gitter

The DeepChem Gitter hosts a number of scientists, developers, and enthusiasts interested in deep learning for the life
sciences. Join the conversation!

Citing This Tutorial

If you found this tutorial useful please consider citing it using the provided BibTeX.

@manual{Intro1,
title={The Basic Tools of the Deep Life Sciences},
organization={DeepChem},
author={Ramsundar, Bharath},
howpublished = {\url{https://github.com/deepchem/deepchem/blob/master/examples/tutorials/The_Basic_Tools_of_the_Deep
year={2021},
}
Working With Datasets
Data is central to machine learning. This tutorial introduces the Dataset class that DeepChem uses to store and
manage data. It provides simple but powerful tools for efficiently working with large amounts of data. It also is designed
to easily interact with other popular Python frameworks such as NumPy, Pandas, TensorFlow, and PyTorch.

Colab
This tutorial and the rest in this sequence can be done in Google colab. If you'd like to open this notebook in colab, you
can use the following link.

Open in Colab

!pip install --pre deepchem

We can now import the deepchem package to play with.

import deepchem as dc
dc.__version__

'2.4.0-rc1.dev'

Anatomy of a Dataset
In the last tutorial we loaded the Delaney dataset of molecular solubilities. Let's load it again.

tasks, datasets, transformers = dc.molnet.load_delaney(featurizer='GraphConv')

train_dataset, valid_dataset, test_dataset = datasets

We now have three Dataset objects: the training, validation, and test sets. What information does each of them contain?
We can start to get an idea by printing out the string representation of one of them.

print(test_dataset)

There's a lot of information there, so let's start at the beginning. It begins with the label "DiskDataset". Dataset is an
abstract class. It has a few subclasses that correspond to different ways of storing data.

DiskDataset is a dataset that has been saved to disk. The data is stored in a way that can be efficiently accessed,
even if the total amount of data is far larger than your computer's memory.
NumpyDataset is an in-memory dataset that holds all the data in NumPy arrays. It is a useful tool when
manipulating small to medium sized datasets that can fit entirely in memory.
ImageDataset is a more specialized class that stores some or all of the data in image files on disk. It is useful when
working with models that have images as their inputs or outputs.

Now let's consider the contents of the Dataset. Every Dataset stores a list of samples. Very roughly speaking, a sample
is a single data point. In this case, each sample is a molecule. In other datasets a sample might correspond to an
experimental assay, a cell line, an image, or many other things. For every sample the dataset stores the following
information.

The features, referred to as X . This is the input that should be fed into a model to represent the sample.
The labels, referred to as y . This is the desired output from the model. During training, it tries to make the model's
output for each sample as close as possible to y .
The weights, referred to as w . This can be used to indicate that some data values are more important than others.
In later tutorials we will see examples of how this is useful.
An ID, which is a unique identifier for the sample. This can be anything as long as it is unique. Sometimes it is just
an integer index, but in this dataset the ID is a SMILES string describing the molecule.

Notice that X , y , and w all have 113 as the size of their first dimension. That means this dataset contains 113
samples.

The final piece of information listed in the output is task_names . Some datasets contain multiple pieces of information
for each sample. For example, if a sample represents a molecule, the dataset might record the results of several
different experiments on that molecule. This dataset has only a single task: "measured log solubility in mols per litre".
Also notice that y and w each have shape (113, 1). The second dimension of these arrays usually matches the
number of tasks.

Accessing Data from a Dataset

There are many ways to access the data contained in a dataset. The simplest is just to directly access the X , y , w ,
and ids properties. Each of these returns the corresponding information as a NumPy array.

test_dataset.y

array([[-1.7065408738415053],
[0.2911162036252904],
[-1.4272475857596547],
[-0.9254664241210759],
[-1.9526976701170347],
[1.3514839414275706],
[-0.8591934405084332],
[-0.6509069205829855],
[-0.32900957160729316],
[0.6082797680572224],
[1.8295961803473488],
[1.6213096604219008],
[1.3751528641463715],
[0.45632528420252055],
[1.0532555151706793],
[-1.1053502367839627],
[-0.2011973889257683],
[0.3479216181504126],
[-0.9870056231899582],
[-0.8161160011602158],
[0.8402352107014712],
[0.22815686919328],
[0.06247441016167367],
[1.040947675356903],
[-0.5197810887208284],
[0.8023649343513898],
[-0.41895147793873655],
[-2.5964923680684198],
[1.7443880585596654],
[0.45206487811313645],
[0.233837410645792],
[-1.7917489956291888],
[0.7739622270888287],
[1.0011838851893173],
[-0.05445006806920272],
[1.1043803882432892],
[0.7597608734575482],
[-0.7001382798380905],
[0.8213000725264304],
[-1.3136367567094103],
[0.4567986626568967],
[-0.5732728540653187],
[0.4094608172192949],
[-0.3242757870635329],
[-0.049716283525442634],
[-0.39054877067617544],
[-0.08095926151425996],
[-0.2627365879946506],
[-0.5467636606202616],
[1.997172153196459],
[-0.03551492989416198],
[1.4508934168465344],
[-0.8639272250521937],
[0.23904457364392848],
[0.5278054308132993],
[-0.48475108309700315],
[0.2248432200126478],
[0.3431878336066523],
[1.5029650468278963],
[-0.4946920306388995],
[0.3479216181504126],
[0.7928973652638694],
[0.5609419226196206],
[-0.13965818985688602],
[-0.13965818985688602],
[0.15857023640000523],
[1.6071083067906202],
[1.9006029485037514],
[-0.7171799041956278],
[-0.8165893796145915],
[-0.13019062076936566],
[-0.24380144981960986],
[-0.14912575894440638],
[0.9538460397517154],
[-0.07811899078800374],
[-0.18226225075072758],
[0.2532459272752089],
[0.6887541053011454],
[0.044012650441008896],
[-0.5514974451640217],
[-0.2580028034508905],
[-0.021313576262881533],
[-2.4128215277705247],
[0.07336211461232214],
[0.9017744097703536],
[1.9384732248538328],
[0.8402352107014712],
[-0.10652169805056463],
[1.07692443788948],
[-0.403803367398704],
[1.2662758196398873],
[-0.2532690189071302],
[0.29064282517091444],
[0.9443784706641951],
[-0.41563782875810434],
[-0.7370617992794205],
[-1.0012069768212388],
[0.46626623174441706],
[0.3758509469585975],
[-0.46628932337633816],
[1.2662758196398873],
[-1.4968342185529295],
[-0.17800184466134344],
[0.8828392715953128],
[-0.6083028596891439],
[-2.170451759130003],
[0.32898647997537184],
[0.3005837727128107],
[0.6461500444073038],
[1.5058053175541524],
[-0.007585601085977053],
[-0.049716283525442634],
[-0.6849901692980588]], dtype=object)

This is a very easy way to access data, but you should be very careful about using it. This requires the data for all
samples to be loaded into memory at once. That's fine for small datasets like this one, but for large datasets it could
easily take more memory than you have.

A better approach is to iterate over the dataset. That lets it load just a little data at a time, process it, then free the
memory before loading the next bit. You can use the itersamples() method to iterate over samples one at a time.

for X, y, w, id in test_dataset.itersamples():
print(y, id)

[-1.70654087] C1c2ccccc2c3ccc4ccccc4c13
[0.2911162] COc1ccccc1Cl
[-1.42724759] COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl
[-0.92546642] ClC(Cl)CC(=O)NC2=C(Cl)C(=O)c1ccccc1C2=O
[-1.95269767] ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2
[1.35148394] COC(=O)C=C
[-0.85919344] CN(C)C(=O)Nc2ccc(Oc1ccc(Cl)cc1)cc2
[-0.65090692] N(=Nc1ccccc1)c2ccccc2
[-0.32900957] CC(C)c1ccc(C)cc1
[0.60827977] Oc1c(Cl)cccc1Cl
[1.82959618] OCC2OC(OC1(CO)OC(CO)C(O)C1O)C(O)C(O)C2O
[1.62130966] OC1C(O)C(O)C(O)C(O)C1O
[1.37515286] Cn2c(=O)n(C)c1ncn(CC(O)CO)c1c2=O
[0.45632528] OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)N(=O)=O
[1.05325552] CCC(O)(CC)CC
[-1.10535024] CC45CCC2C(CCC3CC1SC1CC23C)C4CCC5O
[-0.20119739] Brc1ccccc1Br
[0.34792162] Oc1c(Cl)cc(Cl)cc1Cl
[-0.98700562] CCCN(CCC)c1c(cc(cc1N(=O)=O)S(N)(=O)=O)N(=O)=O
[-0.816116] C2c1ccccc1N(CCF)C(=O)c3ccccc23
[0.84023521] CC(C)C(=O)C(C)C
[0.22815687] O=C1NC(=O)NC(=O)C1(C(C)C)CC=C(C)C
[0.06247441] c1c(O)C2C(=O)C3cc(O)ccC3OC2cc1(OC)
[1.04094768] Cn1cnc2n(C)c(=O)n(C)c(=O)c12
[-0.51978109] CC(=O)SC4CC1=CC(=O)CCC1(C)C5CCC2(C)C(CCC23CCC(=O)O3)C45
[0.80236493] Cc1ccc(O)cc1C
[-0.41895148] O(c1ccccc1)c2ccccc2
[-2.59649237] Clc1cc(Cl)c(cc1Cl)c2cc(Cl)c(Cl)cc2Cl
[1.74438806] NC(=O)c1cccnc1
[0.45206488] Sc1ccccc1
[0.23383741] CNC(=O)Oc1cc(C)cc(C)c1
[-1.791749] ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl
[0.77396223] CSSC
[1.00118389] NC(=O)c1ccccc1
[-0.05445007] Clc1ccccc1Br
[1.10438039] COC(=O)c1ccccc1OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O
[0.75976087] CCCCC(O)CC
[-0.70013828] CCN2c1nc(C)cc(C)c1NC(=O)c3cccnc23
[0.82130007] Oc1cc(Cl)cc(Cl)c1
[-1.31363676] Cc1cccc2c1ccc3ccccc32
[0.45679866] CCCCC(CC)CO
[-0.57327285] CC(C)N(C(C)C)C(=O)SCC(=CCl)Cl
[0.40946082] Cc1ccccc1
[-0.32427579] Clc1cccc(n1)C(Cl)(Cl)Cl
[-0.04971628] C1CCC=CCC1
[-0.39054877] CN(C)C(=S)SSC(=S)N(C)C
[-0.08095926] COC1=CC(=O)CC(C)C13Oc2c(Cl)c(OC)cc(OC)c2C3=O
[-0.26273659] CCCCCCCCCCO
[-0.54676366] CCC(C)(C)CC
[1.99717215] CNC(=O)C(C)SCCSP(=O)(OC)(OC)
[-0.03551493] Oc1cc(Cl)c(Cl)c(Cl)c1Cl
[1.45089342] CCCC=O
[-0.86392723] CC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)COC(C)=O
[0.23904457] CCCC
[0.52780543] COc1ccccc1O
[-0.48475108] CC1CC2C3CCC(O)(C(=O)C)C3(C)CC(O)C2(F)C4(C)C=CC(=O)C=C14
[0.22484322] ClC(Cl)C(Cl)(Cl)Cl
[0.34318783] CCOC(=O)c1ccccc1C(=O)OCC
[1.50296505] CC(C)CO
[-0.49469203] CC(C)Cc1ccccc1
[0.34792162] ICI
[0.79289737] CCCC(O)CCC
[0.56094192] CCCCCOC(=O)C
[-0.13965819] Oc1c(Cl)c(Cl)cc(Cl)c1Cl
[-0.13965819] CCCc1ccccc1
[0.15857024] FC(F)(Cl)C(F)(F)Cl
[1.60710831] CC=CC=O
[1.90060295] CN(C)C(=O)N(C)C
[-0.7171799] Cc1cc(C)c(C)cc1C
[-0.81658938] CC(=O)OC3(CCC4C2CCC1=CC(=O)CCC1C2CCC34C)C#C
[-0.13019062] CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O
[-0.24380145] c1ccccc1NC(=O)c2c(O)cccc2
[-0.14912576] CCN(CC)C(=S)SCC(Cl)=C
[0.95384604] ClCC
[-0.07811899] CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C
[-0.18226225] O=C(C=CC=Cc2ccc1OCOc1c2)N3CCCCC3
[0.25324593] CC/C=C\C
[0.68875411] CNC(=O)ON=C(CSC)C(C)(C)C
[0.04401265] O=C2NC(=O)C1(CCCCCCC1)C(=O)N2
[-0.55149745] c1(C(C)(C)C)cc(C(C)(C)C)cc(OC(=O)NC)c1
[-0.2580028] Oc2cc(O)c1C(=O)CC(Oc1c2)c3ccc(O)c(O)c3
[-0.02131358] O=C(c1ccccc1)c2ccccc2
[-2.41282153] CCCCCCCCCCCCCCCCCCCC
[0.07336211] N(Nc1ccccc1)c2ccccc2
[0.90177441] CCC(CC)CO
[1.93847322] Oc1ccncc1
[0.84023521] Cl\C=C/Cl
[-0.1065217] CC1CCCC1
[1.07692444] CC(C)CC(C)O
[-0.40380337] O2c1ccc(N)cc1N(C)C(=O)c3cc(C)ccc23
[1.26627582] CC(C)(C)CO
[-0.25326902] CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2
[0.29064283] Cc1cc(no1)C(=O)NNCc2ccccc2
[0.94437847] CC=C
[-0.41563783] Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O
[-0.7370618] CCOC(=O)Nc2cccc(OC(=O)Nc1ccccc1)c2
[-1.00120698] O=C1c2ccccc2C(=O)c3ccccc13
[0.46626623] CCCCCCC(C)O
[0.37585095] CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1
[-0.46628932] CCCCc1ccccc1
[1.26627582] O=C1NC(=O)C(=O)N1
[-1.49683422] COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1
[-0.17800184] NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23
[0.88283927] CC(C)COC(=O)C
[-0.60830286] CC(C)C(C)(C)C
[-2.17045176] Clc1ccc(c(Cl)c1Cl)c2c(Cl)cc(Cl)c(Cl)c2Cl
[0.32898648] N#Cc1ccccc1C#N
[0.30058377] Cc1cccc(c1)N(=O)=O
[0.64615004] FC(F)(F)C(Cl)Br
[1.50580532] CNC(=O)ON=C(SC)C(=O)N(C)C
[-0.0075856] CCSCCSP(=S)(OC)OC
[-0.04971628] CCC(C)C
[-0.68499017] COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl

Most deep learning models can process a batch of multiple samples all at once. You can use iterbatches() to iterate
over batches of samples.

for X, y, w, ids in test_dataset.iterbatches(batch_size=50):

print(y.shape)

(50, 1)
(50, 1)
(13, 1)

iterbatches() has other features that are useful when training models. For example,
iterbatches(batch_size=100, epochs=10, deterministic=False) will iterate over the complete dataset ten
times, each time with the samples in a different random order.

Datasets can also expose data using the standard interfaces for TensorFlow and PyTorch. To get a
tensorflow.data.Dataset , call make_tf_dataset() . To get a torch.utils.data.IterableDataset , call
make_pytorch_dataset() . See the API documentation for more details.

The final way of accessing data is to_dataframe() . This copies the data into a Pandas DataFrame . This requires
storing all the data in memory at once, so you should only use it with small datasets.

test_dataset.to_dataframe()

X y w ids

0 <deepchem.feat.mol_graphs.ConvMol object at 0x... -1.706541 1.0 C1c2ccccc2c3ccc4ccccc4c13

1 <deepchem.feat.mol_graphs.ConvMol object at 0x... 0.291116 1.0 COc1ccccc1Cl

2 <deepchem.feat.mol_graphs.ConvMol object at 0x... -1.427248 1.0 COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl

3 <deepchem.feat.mol_graphs.ConvMol object at 0x... -0.925466 1.0 ClC(Cl)CC(=O)NC2=C(Cl)C(=O)c1ccccc1C2=O

4 <deepchem.feat.mol_graphs.ConvMol object at 0x... -1.952698 1.0 ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2

... ... ... ... ...

108 <deepchem.feat.mol_graphs.ConvMol object at 0x... 0.646150 1.0 FC(F)(F)C(Cl)Br

109 <deepchem.feat.mol_graphs.ConvMol object at 0x... 1.505805 1.0 CNC(=O)ON=C(SC)C(=O)N(C)C

110 <deepchem.feat.mol_graphs.ConvMol object at 0x... -0.007586 1.0 CCSCCSP(=S)(OC)OC

111 <deepchem.feat.mol_graphs.ConvMol object at 0x... -0.049716 1.0 CCC(C)C

112 <deepchem.feat.mol_graphs.ConvMol object at 0x... -0.684990 1.0 COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl

113 rows × 4 columns

Creating Datasets
Now let's talk about how you can create your own datasets. Creating a NumpyDataset is very simple: just pass the
arrays containing the data to the constructor. Let's create some random arrays, then wrap them in a NumpyDataset.

import numpy as np

X = np.random.random((10, 5))
y = np.random.random((10, 2))
dataset = dc.data.NumpyDataset(X=X, y=y)
print(dataset)

Notice that we did not specify weights or IDs. These are optional, as is y for that matter. Only X is required. Since we
left them out, it automatically built w and ids arrays for us, setting all weights to 1 and setting the IDs to integer
indices.

dataset.to_dataframe()
X1 X2 X3 X4 X5 y1 y2 w ids

0 0.547330 0.919941 0.289138 0.431806 0.776672 0.532579 0.443258 1.0 0

1 0.980867 0.642487 0.460640 0.500153 0.014848 0.678259 0.274029 1.0 1

2 0.953254 0.704446 0.857458 0.378372 0.705789 0.704786 0.901080 1.0 2

3 0.904970 0.729710 0.304247 0.861546 0.917029 0.121747 0.758845 1.0 3

4 0.464144 0.059168 0.600405 0.880529 0.688043 0.595495 0.719861 1.0 4

5 0.820482 0.139002 0.627421 0.129399 0.920024 0.634030 0.464525 1.0 5

6 0.113727 0.551801 0.536189 0.066091 0.311320 0.699331 0.171532 1.0 6

7 0.516131 0.918903 0.429036 0.844973 0.639367 0.464089 0.337989 1.0 7

8 0.809393 0.201450 0.821420 0.841390 0.100026 0.230462 0.376151 1.0 8

9 0.076750 0.389277 0.350371 0.291806 0.127522 0.544606 0.306578 1.0 9

What about creating a DiskDataset? If you have the data in NumPy arrays, you can call DiskDataset.from_numpy() to
save it to disk. Since this is just a tutorial, we will save it to a temporary directory.

import tempfile

with tempfile.TemporaryDirectory() as data_dir:

disk_dataset = dc.data.DiskDataset.from_numpy(X=X, y=y, data_dir=data_dir)
print(disk_dataset)

What about larger datasets that can't fit in memory? What if you have some huge files on disk containing data on
hundreds of millions of molecules? The process for creating a DiskDataset from them is slightly more involved.
Fortunately, DeepChem's DataLoader framework can automate most of the work for you. That is a larger subject, so
we will return to it in a later tutorial.

Congratulations! Time to join the Community!

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An Introduction To MoleculeNet
By Bharath Ramsundar | Twitter

One of the most powerful features of DeepChem is that it comes "batteries included" with datasets to use. The
DeepChem developer community maintains the MoleculeNet [1] suite of datasets which maintains a large collection of
different scientific datasets for use in machine learning applications. The original MoleculeNet suite had 17 datasets
mostly focused on molecular properties. Over the last several years, MoleculeNet has evolved into a broader collection
of scientific datasets to facilitate the broad use and development of scientific machine learning tools.

These datasets are integrated with the rest of the DeepChem suite so you can conveniently access these through
functions in the dc.molnet submodule. You've already seen a few examples of these loaders already as you've worked
through the tutorial series. The full documentation for the MoleculeNet suite is available in our docs [2].

[1] Wu, Zhenqin, et al. "MoleculeNet: a benchmark for molecular machine learning." Chemical science 9.2 (2018): 513-
530.

[2] https://deepchem.readthedocs.io/en/latest/moleculenet.html

Colab
This tutorial and the rest in this sequence can be done in Google colab. If you'd like to open this notebook in colab, you
can use the following link.

Open in Colab

Setup
To run DeepChem within Colab, you'll need to run the following installation commands. You can of course run this
tutorial locally if you prefer. In that case, don't run these cells since they will download and install DeepChem again on
your local machine.

!pip install --pre deepchem

We can now import the deepchem package to play with.

import deepchem as dc
dc.__version__

'2.4.0-rc1.dev'

MoleculeNet Overview
In the last two tutorials we loaded the Delaney dataset of molecular solubilities. Let's load it one more time.

tasks, datasets, transformers = dc.molnet.load_delaney(featurizer='GraphConv', splitter='random')

Notice that the loader function we invoke dc.molnet.load_delaney lives in the dc.molnet submodule of
MoleculeNet loaders. Let's take a look at the full collection of loaders available for us

[method for method in dir(dc.molnet) if "load_" in method ]

['load_bace_classification',
'load_bace_regression',
'load_bandgap',
'load_bbbc001',
'load_bbbc002',
'load_bbbp',
'load_cell_counting',
'load_chembl',
'load_chembl25',
'load_clearance',
'load_clintox',
'load_delaney',
'load_factors',
'load_function',
'load_hiv',
'load_hopv',
'load_hppb',
'load_kaggle',
'load_kinase',
'load_lipo',
'load_mp_formation_energy',
'load_mp_metallicity',
'load_muv',
'load_nci',
'load_pcba',
'load_pcba_146',
'load_pcba_2475',
'load_pdbbind',
'load_pdbbind_from_dir',
'load_pdbbind_grid',
'load_perovskite',
'load_ppb',
'load_qm7',
'load_qm7_from_mat',
'load_qm7b_from_mat',
'load_qm8',
'load_qm9',
'load_sampl',
'load_sider',
'load_sweet',
'load_thermosol',
'load_tox21',
'load_toxcast',
'load_uspto',
'load_uv',
'load_zinc15']

The set of MoleculeNet loaders is actively maintained by the DeepChem community and we work on adding new
datasets to the collection. Let's see how many datasets there are in MoleculeNet today

len([method for method in dir(dc.molnet) if "load_" in method ])

MoleculeNet Dataset Categories

There's a lot of different datasets in MoleculeNet. Let's do a quick overview of the different types of datasets available.
We'll break datasets into different categories and list loaders which belong to those categories. More details on each of
these datasets can be found at https://deepchem.readthedocs.io/en/latest/moleculenet.html. The original MoleculeNet
paper [1] provides details about a subset of these papers. We've marked these datasets as "V1" below. All remaining
dataset are "V2" and not documented in the older paper.

Quantum Mechanical Datasets

MoleculeNet's quantum mechanical datasets contain various quantum mechanical property prediction tasks. The current
set of quantum mechanical datasets includes QM7, QM7b, QM8, QM9. The associated loaders are

dc.molnet.load_qm7 : V1
dc.molnet.load_qm7b_from_mat : V1
dc.molnet.load_qm8 : V1
dc.molnet.load_qm9 : V1

Physical Chemistry Datasets

The physical chemistry dataset collection contain a variety of tasks for predicting various physical properties of
molecules.

dc.molnet.load_delaney : V1. This dataset is also referred to as ESOL in the original paper.
dc.molnet.load_sampl : V1. This dataset is also referred to as FreeSolv in the original paper.
dc.molnet.load_lipo : V1. This dataset is also referred to as Lipophilicity in the original paper.
dc.molnet.load_thermosol : V2.
dc.molnet.load_hppb : V2.
dc.molnet.load_hopv : V2. This dataset is drawn from a recent publication [3]

Chemical Reaction Datasets

These datasets hold chemical reaction datasets for use in computational retrosynthesis / forward synthesis.

dc.molnet.load_uspto

Biochemical/Biophysical Datasets
These datasets are drawn from various biochemical/biophysical datasets that measure things like the binding affinity of
compounds to proteins.

dc.molnet.load_pcba : V1
dc.molnet.load_nci : V2.
dc.molnet.load_muv : V1
dc.molnet.load_hiv : V1
dc.molnet.load_ppb : V2.
dc.molnet.load_bace_classification : V1. This loader loads the classification task for the BACE dataset from
the original MoleculeNet paper.
dc.molnet.load_bace_regression : V1. This loader loads the regression task for the BACE dataset from the
original MoleculeNet paper.
dc.molnet.load_kaggle : V2. This dataset is from Merck's drug discovery kaggle contest and is described in [4].
dc.molnet.load_factors : V2. This dataset is from [4].
dc.molnet.load_uv : V2. This dataset is from [4].
dc.molnet.load_kinase : V2. This datset is from [4].

Molecular Catalog Datasets

These datasets provide molecular datasets which have no associated properties beyond the raw SMILES formula or
structure. These types of datasets are useful for generative modeling tasks.

dc.molnet.load_zinc15 : V2
dc.molnet.load_chembl : V2
dc.molnet.load_chembl25 : V2

Physiology Datasets
These datasets measure physiological properties of how molecules interact with human patients.

dc.molnet.load_bbbp : V1
dc.molnet.load_tox21 : V1
dc.molnet.load_toxcast : V1
dc.molnet.load_sider : V1
dc.molnet.load_clintox : V1
dc.molnet.load_clearance : V2.

Structural Biology Datasets

These datasets contain 3D structures of macromolecules along with associated properties.

dc.molnet.load_pdbbind : V1

Microscopy Datasets
These datasets contain microscopy image datasets, typically of cell lines. These datasets were not in the original
MoleculeNet paper.
dc.molnet.load_bbbc001 : V2
dc.molnet.load_bbbc002 : V2
dc.molnet.load_cell_counting : V2

Materials Properties Datasets

These datasets compute properties of various materials.

dc.molnet.load_bandgap : V2
dc.molnet.load_perovskite : V2
dc.molnet.load_mp_formation_energy : V2
dc.molnet.load_mp_metallicity : V2

[3] Lopez, Steven A., et al. "The Harvard organic photovoltaic dataset." Scientific data 3.1 (2016): 1-7.

[4] Ramsundar, Bharath, et al. "Is multitask deep learning practical for pharma?." Journal of chemical information and
modeling 57.8 (2017): 2068-2076.

MoleculeNet Loaders Explained

All MoleculeNet loader functions take the form dc.molnet.load_X . Loader functions return a tuple of arguments
(tasks, datasets, transformers) . Let's walk through each of these return values and explain what we get:

1. tasks : This is a list of task-names. Many datasets in MoleculeNet are "multitask". That is, a given datapoint has
multiple labels associated with it. These correspond to different measurements or values associated with this
datapoint.
2. datasets : This field is a tuple of three dc.data.Dataset objects (train, valid, test) . These correspond to
the training, validation, and test set for this MoleculeNet dataset.
3. transformers : This field is a list of dc.trans.Transformer objects which were applied to this dataset during
processing.

This is abstract so let's take a look at each of these fields for the dc.molnet.load_delaney function we invoked above.
Let's start with tasks .

tasks

['measured log solubility in mols per litre']

We have one task in this dataset which corresponds to the measured log solubility in mol/L. Let's now take a look at
datasets :

datasets

(<DiskDataset X.shape: (902,), y.shape: (902, 1), w.shape: (902, 1), ids: ['CCC(C)Cl' 'O=C1NC(=O)NC(=O)C1(C(C)C
)CC=C' 'Oc1ccccn1' ...
'CCCCCCCC(=O)OCC' 'O=Cc1ccccc1' 'CCCC=C(CC)C=O'], task_names: ['measured log solubility in mols per litre']>,
<DiskDataset X.shape: (113,), y.shape: (113, 1), w.shape: (113, 1), ids: ['CSc1nc(nc(n1)N(C)C)N(C)C' 'CC#N' 'C
CCCCCCC#C' ... 'ClCCBr'
'CCN(CC)C(=O)CSc1ccc(Cl)nn1' 'CC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C '], task_names: ['measured log solubi
lity in mols per litre']>,
<DiskDataset X.shape: (113,), y.shape: (113, 1), w.shape: (113, 1), ids: ['CCCCc1c(C)nc(nc1O)N(C)C '
'Cc3cc2nc1c(=O)[nH]c(=O)nc1n(CC(O)C(O)C(O)CO)c2cc3C'
'CSc1nc(NC(C)C)nc(NC(C)C)n1' ... 'O=c1[nH]cnc2[nH]ncc12 '
'CC(=C)C1CC=C(C)C(=O)C1' 'OC(C(=O)c1ccccc1)c2ccccc2'], task_names: ['measured log solubility in mols per litr
e']>)

As we mentioned previously, we see that datasets is a tuple of 3 datasets. Let's split them out.

train, valid, test = datasets

train

valid

<DiskDataset X.shape: (113,), y.shape: (113, 1), w.shape: (113, 1), ids: ['CSc1nc(nc(n1)N(C)C)N(C)C' 'CC#N' 'CC
CCCCCC#C' ... 'ClCCBr'
'CCN(CC)C(=O)CSc1ccc(Cl)nn1' 'CC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C '], task_names: ['measured log solubil
ity in mols per litre']>
test

Let's peek into one of the datapoints in the train dataset.

train.X[0]

<deepchem.feat.mol_graphs.ConvMol at 0x7fe1ef601438>

Note that this is a dc.feat.mol_graphs.ConvMol object produced by dc.feat.ConvMolFeaturizer . We'll say more
about how to control choice of featurization shortly. Finally let's take a look at the transformers field:

transformers

[<deepchem.trans.transformers.NormalizationTransformer at 0x7fe2029bdfd0>]

So we see that one transformer was applied, the dc.trans.NormalizationTransformer .

After reading through this description so far, you may be wondering what choices are made under the hood. As we've
briefly mentioned previously, datasets can be processed with different choices of "featurizers". Can we control the
choice of featurization here? In addition, how was the source dataset split into train/valid/test as three different
datasets?

You can use the 'featurizer' and 'splitter' keyword arguments and pass in different strings. Common possible choices for
'featurizer' are 'ECFP', 'GraphConv', 'Weave' and 'smiles2img' corresponding to the dc.feat.CircularFingerprint ,
dc.feat.ConvMolFeaturizer , dc.feat.WeaveFeaturizer and dc.feat.SmilesToImage featurizers. Common
possible choices for 'splitter' are None , 'index', 'random', 'scaffold' and 'stratified' corresponding to no split,
dc.splits.IndexSplitter , dc.splits.RandomSplitter , dc.splits.SingletaskStratifiedSplitter . We
haven't talked much about splitters yet, but intuitively they're a way to partition a dataset based on different criteria.
We'll say more in a future tutorial.

Instead of a string, you also can pass in any Featurizer or Splitter object. This is very useful when, for example, a
Featurizer has constructor arguments you can use to customize its behavior.

tasks, datasets, transformers = dc.molnet.load_delaney(featurizer="ECFP", splitter="scaffold")

(train, valid, test) = datasets

train

train.X[0]

array([0., 0., 0., ..., 0., 0., 0.])

Note that unlike the earlier invocation we have numpy arrays produced by dc.feat.CircularFingerprint instead of
ConvMol objects produced by dc.feat.ConvMolFeaturizer .

Give it a try for yourself. Try invoking MoleculeNet to load some other datasets and experiment with different
featurizer/split options and see what happens!

Congratulations! Time to join the Community!

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This helps build awareness of the DeepChem project and the tools for open source drug discovery that we're trying to
build.

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Molecular Fingerprints
Molecules can be represented in many ways. This tutorial introduces a type of representation called a "molecular
fingerprint". It is a very simple representation that often works well for small drug-like molecules.

Colab
This tutorial and the rest in this sequence can be done in Google colab. If you'd like to open this notebook in colab, you
can use the following link.

Open in Colab

!pip install --pre deepchem

We can now import the deepchem package to play with.

import deepchem as dc
dc.__version__

'2.4.0-rc1.dev'

What is a Fingerprint?
Deep learning models almost always take arrays of numbers as their inputs. If we want to process molecules with them,
we somehow need to represent each molecule as one or more arrays of numbers.

Many (but not all) types of models require their inputs to have a fixed size. This can be a challenge for molecules, since
different molecules have different numbers of atoms. If we want to use these types of models, we somehow need to
represent variable sized molecules with fixed sized arrays.

Fingerprints are designed to address these problems. A fingerprint is a fixed length array, where different elements
indicate the presence of different features in the molecule. If two molecules have similar fingerprints, that indicates they
contain many of the same features, and therefore will likely have similar chemistry.

DeepChem supports a particular type of fingerprint called an "Extended Connectivity Fingerprint", or "ECFP" for short.
They also are sometimes called "circular fingerprints". The ECFP algorithm begins by classifying atoms based only on
their direct properties and bonds. Each unique pattern is a feature. For example, "carbon atom bonded to two
hydrogens and two heavy atoms" would be a feature, and a particular element of the fingerprint is set to 1 for any
molecule that contains that feature. It then iteratively identifies new features by looking at larger circular
neighborhoods. One specific feature bonded to two other specific features becomes a higher level feature, and the
corresponding element is set for any molecule that contains it. This continues for a fixed number of iterations, most
often two.

Let's take a look at a dataset that has been featurized with ECFP.

tasks, datasets, transformers = dc.molnet.load_tox21(featurizer='ECFP')

train_dataset, valid_dataset, test_dataset = datasets
print(train_dataset)

The feature array X has shape (6264, 1024). That means there are 6264 samples in the training set. Each one is
represented by a fingerprint of length 1024. Also notice that the label array y has shape (6264, 12): this is a multitask
dataset. Tox21 contains information about the toxicity of molecules. 12 different assays were used to look for signs of
toxicity. The dataset records the results of all 12 assays, each as a different task.

Let's also take a look at the weights array.

train_dataset.w
array([[1.0433141624730409, 1.0369942196531792, 8.53921568627451, ...,
1.060388945752303, 1.1895710249165168, 1.0700990099009902],
[1.0433141624730409, 1.0369942196531792, 1.1326397919375812, ...,
0.0, 1.1895710249165168, 1.0700990099009902],
[0.0, 0.0, 0.0, ..., 1.060388945752303, 0.0, 0.0],
...,
[0.0, 0.0, 0.0, ..., 0.0, 0.0, 0.0],
[1.0433141624730409, 1.0369942196531792, 8.53921568627451, ...,
1.060388945752303, 0.0, 0.0],
[1.0433141624730409, 1.0369942196531792, 1.1326397919375812, ...,
1.060388945752303, 1.1895710249165168, 1.0700990099009902]],
dtype=object)

Notice that some elements are 0. The weights are being used to indicate missing data. Not all assays were actually
performed on every molecule. Setting the weight for a sample or sample/task pair to 0 causes it to be ignored during
fitting and evaluation. It will have no effect on the loss function or other metrics.

Most of the other weights are close to 1, but not exactly 1. This is done to balance the overall weight of positive and
negative samples on each task. When training the model, we want each of the 12 tasks to contribute equally, and on
each task we want to put equal weight on positive and negative samples. Otherwise, the model might just learn that
most of the training samples are non-toxic, and therefore become biased toward identifying other molecules as non-
toxic.

Training a Model on Fingerprints

Let's train a model. In earlier tutorials we use GraphConvModel , which is a fairly complicated architecture that takes a
complex set of inputs. Because fingerprints are so simple, just a single fixed length array, we can use a much simpler
type of model.

model = dc.models.MultitaskClassifier(n_tasks=12, n_features=1024, layer_sizes=[1000])

MultitaskClassifier is a simple stack of fully connected layers. In this example we tell it to use a single hidden layer
of width 1000. We also tell it that each input will have 1024 features, and that it should produce predictions for 12
different tasks.

Why not train a separate model for each task? We could do that, but it turns out that training a single model for multiple
tasks often works better. We will see an example of that in a later tutorial.

Let's train and evaluate the model.

import numpy as np

model.fit(train_dataset, nb_epoch=10)
metric = dc.metrics.Metric(dc.metrics.roc_auc_score)
print('training set score:', model.evaluate(train_dataset, [metric], transformers))
print('test set score:', model.evaluate(test_dataset, [metric], transformers))

training set score: {'roc_auc_score': 0.9550063590563469}

test set score: {'roc_auc_score': 0.7781819573695475}

Not bad performance for such a simple model and featurization. More sophisticated models do slightly better on this
dataset, but not enormously better.

Congratulations! Time to join the Community!

Star DeepChem on GitHub

This helps build awareness of the DeepChem project and the tools for open source drug discovery that we're trying to
build.

Join the DeepChem Gitter

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sciences. Join the conversation!
Citing This Tutorial
If you found this tutorial useful please consider citing it using the provided BibTeX.

@manual{Intro4,
title={Molecular Fingerprints},
organization={DeepChem},
author={Ramsundar, Bharath},
howpublished = {\url{https://github.com/deepchem/deepchem/blob/master/examples/tutorials/Molecular_Fingerprints.ipyn
year={2021},
}
Creating Models with TensorFlow and PyTorch
In the tutorials so far, we have used standard models provided by DeepChem. This is fine for many applications, but
sooner or later you will want to create an entirely new model with an architecture you define yourself. DeepChem
provides integration with both TensorFlow (Keras) and PyTorch, so you can use it with models from either of these
frameworks.

Colab
This tutorial and the rest in this sequence are designed to be done in Google colab. If you'd like to open this notebook in
colab, you can use the following link.

Open in Colab

!pip install --pre deepchem

There are actually two different approaches you can take to using TensorFlow or PyTorch models with DeepChem. It
depends on whether you want to use TensorFlow/PyTorch APIs or DeepChem APIs for training and evaluating your
model. For the former case, DeepChem's Dataset class has methods for easily adapting it to use with other
frameworks. make_tf_dataset() returns a tensorflow.data.Dataset object that iterates over the data.
make_pytorch_dataset() returns a torch.utils.data.IterableDataset that iterates over the data. This lets you
use DeepChem's datasets, loaders, featurizers, transformers, splitters, etc. and easily integrate them into your existing
TensorFlow or PyTorch code.

But DeepChem also provides many other useful features. The other approach, which lets you use those features, is to
wrap your model in a DeepChem Model object. Let's look at how to do that.

KerasModel
KerasModel is a subclass of DeepChem's Model class. It acts as a wrapper around a tensorflow.keras.Model . Let's
see an example of using it. For this example, we create a simple sequential model consisting of two dense layers.

import deepchem as dc
import tensorflow as tf

keras_model = tf.keras.Sequential([
tf.keras.layers.Dense(1000, activation='relu'),
tf.keras.layers.Dropout(rate=0.5),
tf.keras.layers.Dense(1)
])
model = dc.models.KerasModel(keras_model, dc.models.losses.L2Loss())

For this example, we used the Keras Sequential class. Our model consists of a dense layer with ReLU activation, 50%
dropout to provide regularization, and a final layer that produces a scalar output. We also need to specify the loss
function to use when training the model, in this case L2 loss. We can now train and evaluate the model exactly as we
would with any other DeepChem model. For example, let's load the Delaney solubility dataset. How does our model do
at predicting the solubilities of molecules based on their extended-connectivity fingerprints (ECFPs)?

tasks, datasets, transformers = dc.molnet.load_delaney(featurizer='ECFP', splitter='random')

train_dataset, valid_dataset, test_dataset = datasets
model.fit(train_dataset, nb_epoch=50)
metric = dc.metrics.Metric(dc.metrics.pearson_r2_score)
print('training set score:', model.evaluate(train_dataset, [metric]))
print('test set score:', model.evaluate(test_dataset, [metric]))

training set score: {'pearson_r2_score': 0.9766804253639305}

test set score: {'pearson_r2_score': 0.7048814451615332}

TorchModel
TorchModel works just like KerasModel , except it wraps a torch.nn.Module . Let's use PyTorch to create another
model just like the previous one and train it on the same data.

import torch

pytorch_model = torch.nn.Sequential(
torch.nn.Linear(1024, 1000),
torch.nn.ReLU(),
torch.nn.Dropout(0.5),
torch.nn.Linear(1000, 1)
)
model = dc.models.TorchModel(pytorch_model, dc.models.losses.L2Loss())

model.fit(train_dataset, nb_epoch=50)
print('training set score:', model.evaluate(train_dataset, [metric]))
print('test set score:', model.evaluate(test_dataset, [metric]))

training set score: {'pearson_r2_score': 0.9760781898204121}

test set score: {'pearson_r2_score': 0.6981331812360332}

Computing Losses
Now let's see a more advanced example. In the above models, the loss was computed directly from the model's output.
Often that is fine, but not always. Consider a classification model that outputs a probability distribution. While it is
possible to compute the loss from the probabilities, it is more numerically stable to compute it from the logits.

To do this, we create a model that returns multiple outputs, both probabilities and logits. KerasModel and
TorchModel let you specify a list of "output types". If a particular output has type 'prediction' , that means it is a
normal output that should be returned when you call predict() . If it has type 'loss' , that means it should be
passed to the loss function in place of the normal outputs.

Sequential models do not allow multiple outputs, so instead we use a subclassing style model.

class ClassificationModel(tf.keras.Model):

def __init__(self):
super(ClassificationModel, self).__init__()
self.dense1 = tf.keras.layers.Dense(1000, activation='relu')
self.dense2 = tf.keras.layers.Dense(1)

def call(self, inputs, training=False):

y = self.dense1(inputs)
if training:
y = tf.nn.dropout(y, 0.5)
logits = self.dense2(y)
output = tf.nn.sigmoid(logits)
return output, logits

keras_model = ClassificationModel()
output_types = ['prediction', 'loss']
model = dc.models.KerasModel(keras_model, dc.models.losses.SigmoidCrossEntropy(), output_types=output_types)

We can train our model on the BACE dataset. This is a binary classification task that tries to predict whether a molecule
will inhibit the enzyme BACE-1.

tasks, datasets, transformers = dc.molnet.load_bace_classification(feturizer='ECFP', splitter='scaffold')

train_dataset, valid_dataset, test_dataset = datasets
model.fit(train_dataset, nb_epoch=100)
metric = dc.metrics.Metric(dc.metrics.roc_auc_score)
print('training set score:', model.evaluate(train_dataset, [metric]))
print('test set score:', model.evaluate(test_dataset, [metric]))

training set score: {'roc_auc_score': 0.9995809177900399}

test set score: {'roc_auc_score': 0.7629528985507246}

Similarly, we will create a custom Classifier Model class to be used with TorchModel . Using similar reasoning to the
above KerasModel , a custom model allows for easy capturing of the unscaled output (logits in Tensorflow) of the
second dense layer. The custom class allows definition of how forward pass is done; enabling capture of the logits right
before the final sigmoid is applied to produce the prediction.

Finally, an instance of ClassificationModel is coupled with a loss function that requires both the prediction and logits
to produce an instance of TorchModel to train.

class ClassificationModel(torch.nn.Module):

def __init__(self):
super(ClassificationModel, self).__init__()
self.dense1 = torch.nn.Linear(1024, 1000)
self.dense2 = torch.nn.Linear(1000, 1)

def forward(self, inputs):

y = torch.nn.functional.relu( self.dense1(inputs) )
y = torch.nn.functional.dropout(y, p=0.5, training=self.training)
logits = self.dense2(y)
output = torch.sigmoid(logits)
return output, logits
torch_model = ClassificationModel()
output_types = ['prediction', 'loss']
model = dc.models.TorchModel(torch_model, dc.models.losses.SigmoidCrossEntropy(), output_types=output_types)

We will use the same BACE dataset. As before, the model will try to do a binary classification task that tries to predict
whether a molecule will inhibit the enzyme BACE-1.

tasks, datasets, transformers = dc.molnet.load_bace_classification(feturizer='ECFP', splitter='scaffold')

training set score: {'roc_auc_score': 0.9996340015366347}

test set score: {'roc_auc_score': 0.7615036231884058}

Other Features
KerasModel and TorchModel have lots of other features. Here are some of the more important ones.

Automatically saving checkpoints during training.

Logging progress to the console, to TensorBoard, or to Weights & Biases.
Custom loss functions that you define with a function of the form f(outputs, labels, weights) .
Early stopping using the ValidationCallback class.
Loading parameters from pre-trained models.
Estimating uncertainty in model outputs.
Identifying important features through saliency mapping.

By wrapping your own models in a KerasModel or TorchModel , you get immediate access to all these features. See
the API documentation for full details on them.

Congratulations! Time to join the Community!

Star DeepChem on GitHub

This helps build awareness of the DeepChem project and the tools for open source drug discovery that we're trying to
build.

Join the DeepChem Discord

The DeepChem Discord hosts a number of scientists, developers, and enthusiasts interested in deep learning for the life
sciences. Join the conversation!

Citing This Tutorial

If you found this tutorial useful please consider citing it using the provided BibTeX.

@manual{Intro1,
title={5},
organization={DeepChem},
author={Ramsundar, Bharath and Rebel, Alles},
howpublished = {\url{https://github.com/deepchem/deepchem/blob/master/examples/tutorials/Creating_Models_with_Tensor
year={2021},
}
Introduction to Graph Convolutions
In this tutorial we will learn more about "graph convolutions." These are one of the most powerful deep learning tools for
working with molecular data. The reason for this is that molecules can be naturally viewed as graphs.

Note how standard chemical diagrams of the sort we're used to from high school lend themselves naturally to
visualizing molecules as graphs. In the remainder of this tutorial, we'll dig into this relationship in significantly more
detail. This will let us get a deeper understanding of how these systems work.

Colab
This tutorial and the rest in this sequence are designed to be done in Google colab. If you'd like to open this notebook in
colab, you can use the following link.

Open in Colab

!pip install --pre deepchem

What are Graph Convolutions?

Consider a standard convolutional neural network (CNN) of the sort commonly used to process images. The input is a
grid of pixels. There is a vector of data values for each pixel, for example the red, green, and blue color channels. The
data passes through a series of convolutional layers. Each layer combines the data from a pixel and its neighbors to
produce a new data vector for the pixel. Early layers detect small scale local patterns, while later layers detect larger,
more abstract patterns. Often the convolutional layers alternate with pooling layers that perform some operation such
as max or min over local regions.

Graph convolutions are similar, but they operate on a graph. They begin with a data vector for each node of the graph
(for example, the chemical properties of the atom that node represents). Convolutional and pooling layers combine
information from connected nodes (for example, atoms that are bonded to each other) to produce a new data vector for
each node.

Training a GraphConvModel
Let's use the MoleculeNet suite to load the Tox21 dataset. To featurize the data in a way that graph convolutional
networks can use, we set the featurizer option to 'GraphConv' . The MoleculeNet call returns a training set, a validation
set, and a test set for us to use. It also returns tasks , a list of the task names, and transformers , a list of data
transformations that were applied to preprocess the dataset. (Most deep networks are quite finicky and require a set of
data transformations to ensure that training proceeds stably.)

Note: While importing deepchem, if you see any warnings, ignore them for now. Deepchem is a vast library and there
are many things that can cause minor warnings to occur. Almost always, it doesn't require any action from your side.
import deepchem as dc

tasks, datasets, transformers = dc.molnet.load_tox21(featurizer='GraphConv')

train_dataset, valid_dataset, test_dataset = datasets

Let's now train a graph convolutional network on this dataset. DeepChem has the class GraphConvModel that wraps a
standard graph convolutional architecture underneath the hood for user convenience. Let's instantiate an object of this
class and train it on our dataset.

n_tasks = len(tasks)
num_features = train_dataset.X[0].get_atom_features().shape[1]
model = dc.models.torch_models.GraphConvModel(n_tasks, mode='classification',number_input_features=[num_features,64
model.fit(train_dataset, nb_epoch=50)

0.29102970123291017

Let's try to evaluate the performance of the model we've trained. For this, we need to define a metric, a measure of
model performance. dc.metrics holds a collection of metrics already. For this dataset, it is standard to use the ROC-
AUC score, the area under the receiver operating characteristic curve (which measures the tradeoff between precision
and recall). Luckily, the ROC-AUC score is already available in DeepChem.

To measure the performance of the model under this metric, we can use the convenience function model.evaluate() .

metric = dc.metrics.Metric(dc.metrics.roc_auc_score)
print('Training set score:', model.evaluate(train_dataset, [metric], transformers))
print('Test set score:', model.evaluate(test_dataset, [metric], transformers))

Training set score: {'roc_auc_score': 0.970785822904073}

Test set score: {'roc_auc_score': 0.7112009940440461}

The results are pretty good, and GraphConvModel is very easy to use. But what's going on under the hood? Could we
build GraphConvModel ourselves? Of course! DeepChem provides Keras layers for all the calculations involved in a
graph convolution. We are going to apply the following layers from DeepChem.

GraphConv layer: This layer implements the graph convolution. The graph convolution combines per-node feature
vectures in a nonlinear fashion with the feature vectors for neighboring nodes. This "blends" information in local
neighborhoods of a graph.

GraphPool layer: This layer does a max-pooling over the feature vectors of atoms in a neighborhood. You can think
of this layer as analogous to a max-pooling layer for 2D convolutions but which operates on graphs instead.

GraphGather : Many graph convolutional networks manipulate feature vectors per graph-node. For a molecule for
example, each node might represent an atom, and the network would manipulate atomic feature vectors that
summarize the local chemistry of the atom. However, at the end of the application, we will likely want to work with a
molecule level feature representation. This layer creates a graph level feature vector by combining all the node-
level feature vectors.

Apart from this we are going to apply standard neural network layers such as Dense, BatchNormalization and Softmax
layer.

Training a custom Graph Convolution network

As you may have seen in the previous tutorials, DeepChem offers both PyTorch and Tensorflow functionalities. However,
most of our work moving forward will leverage the PyTorch ecosystem.

Let's look at the Tensorflow implementation first.

Tensorflow
from deepchem.models.layers import GraphConv, GraphPool, GraphGather
import tensorflow as tf
import tensorflow.keras.layers as layers

batch_size = 100

class GraphConvModelTensorflow(tf.keras.Model):

def __init__(self):
super(GraphConvModelTensorflow, self).__init__()
self.gc1 = GraphConv(128, activation_fn=tf.nn.tanh)
self.batch_norm1 = layers.BatchNormalization()
self.gp1 = GraphPool()
self.gc2 = GraphConv(128, activation_fn=tf.nn.tanh)
self.batch_norm2 = layers.BatchNormalization()
self.gp2 = GraphPool()

self.dense1 = layers.Dense(256, activation=tf.nn.tanh)

self.batch_norm3 = layers.BatchNormalization()
self.readout = GraphGather(batch_size=batch_size, activation_fn=tf.nn.tanh)

self.dense2 = layers.Dense(n_tasks*2)
self.logits = layers.Reshape((n_tasks, 2))
self.softmax = layers.Softmax()

def call(self, inputs):

gc1_output = self.gc1(inputs)
batch_norm1_output = self.batch_norm1(gc1_output)
gp1_output = self.gp1([batch_norm1_output] + inputs[1:])

gc2_output = self.gc2([gp1_output] + inputs[1:])

batch_norm2_output = self.batch_norm1(gc2_output)
gp2_output = self.gp2([batch_norm2_output] + inputs[1:])

dense1_output = self.dense1(gp2_output)
batch_norm3_output = self.batch_norm3(dense1_output)
readout_output = self.readout([batch_norm3_output] + inputs[1:])

logits_output = self.logits(self.dense2(readout_output))
return self.softmax(logits_output)

We can now see more clearly what is happening. There are two convolutional blocks, each consisting of a GraphConv ,
followed by batch normalization, followed by a GraphPool to do max pooling. We finish up with a dense layer, another
batch normalization, a GraphGather to combine the data from all the different nodes, and a final dense layer to
produce the global output.

Let's now create the DeepChem model which will be a wrapper around the Keras model that we just created. We will
also specify the loss function so the model knows the objective to minimize.

model = dc.models.KerasModel(GraphConvModelTensorflow(), loss=dc.models.losses.CategoricalCrossEntropy())

What are the inputs to this model? A graph convolution requires a complete description of each molecule, including the
list of nodes (atoms) and a description of which ones are bonded to each other. In fact, if we inspect the dataset we see
that the feature array contains Python objects of type ConvMol .

test_dataset.X[0]

<deepchem.feat.mol_graphs.ConvMol at 0x7bf66bfa1160>

Models expect arrays of numbers as their inputs, not Python objects. We must convert the ConvMol objects into the
particular set of arrays expected by the GraphConv , GraphPool , and GraphGather layers. Fortunately, the ConvMol
class includes the code to do this, as well as to combine all the molecules in a batch to create a single set of arrays.

The following code creates a Python generator that given a batch of data generates the lists of inputs, labels, and
weights whose values are Numpy arrays. atom_features holds a feature vector of length 75 for each atom. The other
inputs are required to support minibatching in TensorFlow. degree_slice is an indexing convenience that makes it
easy to locate atoms from all molecules with a given degree. membership determines the membership of atoms in
molecules (atom i belongs to molecule membership[i] ). deg_adjs is a list that contains adjacency lists grouped by
atom degree. For more details, check out the code.

from deepchem.metrics import to_one_hot

from deepchem.feat.mol_graphs import ConvMol
import numpy as np

def data_generator(dataset, epochs=1):

for ind, (X_b, y_b, w_b, ids_b) in enumerate(dataset.iterbatches(batch_size, epochs,
deterministic=False, pad_batches=True)):
multiConvMol = ConvMol.agglomerate_mols(X_b)
inputs = [multiConvMol.get_atom_features(), multiConvMol.deg_slice, np.array(multiConvMol.membership)]
for i in range(1, len(multiConvMol.get_deg_adjacency_lists())):
inputs.append(multiConvMol.get_deg_adjacency_lists()[i])
labels = [to_one_hot(y_b.flatten(), 2).reshape(-1, n_tasks, 2)]
weights = [w_b]
yield (inputs, labels, weights)

Now, we can train the model using fit_generator(generator) which will use the generator we've defined to train the
model.

model.fit_generator(data_generator(train_dataset, epochs=50))
0.23354644775390626

Now that we have trained our graph convolutional method, let's evaluate its performance. We again have to use our
defined generator to evaluate model performance.

print('Training set score:', model.evaluate_generator(data_generator(train_dataset), [metric], transformers))

print('Test set score:', model.evaluate_generator(data_generator(test_dataset), [metric], transformers))

Training set score: {'roc_auc_score': 0.8370577643901682}

Test set score: {'roc_auc_score': 0.6610993488016647}

PyTorch
Before working on the PyTorch implementation, we must import a few crucial layers from the torch_models collection.
These are PyTorch implementations of GraphConv , GraphPool and GraphGather which we used in the tensorflow's
implementation as well.

import torch
import torch.nn as nn
from deepchem.models.torch_models.layers import GraphConv, GraphGather, GraphPool

PyTorch's GraphConv requires the number of input features to be specified, hence we can extract that piece of
information by following steps:

1. First we get a sample from the dataset.

2. Next we slice and separate the node_features (which is the first element of the list, hence the index 0).
3. Finally, we obtain the number of features by finding the shape of the array.

sample_batch = next(data_generator(train_dataset))
node_features = sample_batch[0][0]
num_input_features = node_features.shape[1]
print(f"Number of input features: {num_input_features}")

Number of input features: 75

class GraphConvModelTorch(nn.Module):
def __init__(self):
super(GraphConvModelTorch, self).__init__()

self.gc1 = GraphConv(out_channel=128, number_input_features=num_input_features, activation_fn=nn.Tanh())

self.batch_norm1 = nn.BatchNorm1d(128)
self.gp1 = GraphPool()

self.gc2 = GraphConv(out_channel=128, number_input_features=128, activation_fn=nn.Tanh())

self.batch_norm2 = nn.BatchNorm1d(128)
self.gp2 = GraphPool()

self.dense1 = nn.Linear(128, 256)

self.act3 = nn.Tanh()
self.batch_norm3 = nn.BatchNorm1d(256)
self.readout = GraphGather(batch_size=batch_size, activation_fn=nn.Tanh())

self.dense2 = nn.Linear(512, n_tasks * 2)

self.logits = lambda data: data.view(-1, n_tasks, 2)

self.softmax = nn.Softmax(dim=-1)

def forward(self, inputs):

gc1_output = self.gc1(inputs)
batch_norm1_output = self.batch_norm1(gc1_output)
gp1_output = self.gp1([batch_norm1_output] + inputs[1:])

gc2_output = self.gc2([gp1_output] + inputs[1:])

batch_norm2_output = self.batch_norm2(gc2_output)
gp2_output = self.gp2([batch_norm2_output] + inputs[1:])

dense1_output = self.act3(self.dense1(gp2_output))
batch_norm3_output = self.batch_norm3(dense1_output)
readout_output = self.readout([batch_norm3_output] + inputs[1:])

dense2_output = self.dense2(readout_output)
logits_output = self.logits(dense2_output)
softmax_output = self.softmax(logits_output)
return softmax_output

model = dc.models.TorchModel(GraphConvModelTorch(), loss=dc.models.losses.CategoricalCrossEntropy())

model.fit_generator(data_generator(train_dataset, epochs=50))
0.2121513557434082

print('Training set score:', model.evaluate_generator(data_generator(train_dataset), [metric], transformers))

print('Test set score:', model.evaluate_generator(data_generator(test_dataset), [metric], transformers))

Training set score: {'roc_auc_score': 0.9838238607233897}

Test set score: {'roc_auc_score': 0.6923516284964811}

Success! Both the models we've constructed behave nearly identically to GraphConvModel . If you're looking to build
your own custom models, you can follow the examples we've provided here to do so. We hope to see exciting
constructions from your end soon!

Congratulations! Time to join the Community!

Star DeepChem on GitHub

This helps build awareness of the DeepChem project and the tools for open source drug discovery that we're trying to
build.

Join the DeepChem Gitter

The DeepChem Gitter hosts a number of scientists, developers, and enthusiasts interested in deep learning for the life
sciences. Join the conversation!
Going Deeper On Molecular Featurizations
One of the most important steps of doing machine learning on molecular data is transforming the data into a form
amenable to the application of learning algorithms. This process is broadly called "featurization" and involves turning a
molecule into a vector or tensor of some sort. There are a number of different ways of doing that, and the choice of
featurization is often dependent on the problem at hand. We have already seen two such methods: molecular
fingerprints, and ConvMol objects for use with graph convolutions. In this tutorial we will look at some of the others.

Colab
This tutorial and the rest in this sequence can be done in Google colab. If you'd like to open this notebook in colab, you
can use the following link.

Open in Colab

!pip install -qq --pre deepchem

import deepchem
import warnings
warnings.filterwarnings('ignore')
deepchem.__version__

'2.6.0.dev'

Featurizers
In DeepChem, a method of featurizing a molecule (or any other sort of input) is defined by a Featurizer object. There
are three different ways of using featurizers.

1. When using the MoleculeNet loader functions, you simply pass the name of the featurization method to use. We
have seen examples of this in earlier tutorials, such as featurizer='ECFP' or featurizer='GraphConv' .

2. You also can create a Featurizer and directly apply it to molecules. For example:

import deepchem as dc

featurizer = dc.feat.CircularFingerprint()
print(featurizer(['CC', 'CCC', 'CCO']))

[[0. 0. 0. ... 0. 0. 0.]

[0. 0. 0. ... 0. 0. 0.]
[0. 0. 0. ... 0. 0. 0.]]
[09:05:59] DEPRECATION WARNING: please use MorganGenerator
[09:05:59] DEPRECATION WARNING: please use MorganGenerator
[09:05:59] DEPRECATION WARNING: please use MorganGenerator

3. When creating a new dataset with the DataLoader framework, you can specify a Featurizer to use for processing the
data. We will see this in a future tutorial.

We use propane (CH3CH2CH3, represented by the SMILES string 'CCC' ) as a running example throughout this tutorial.
Many of the featurization methods use conformers of the molecules. A conformer can be generated using the
ConformerGenerator class in deepchem.utils.conformers .

RDKitDescriptors
RDKitDescriptors featurizes a molecule by using RDKit to compute values for a list of descriptors. These are basic
physical and chemical properties: molecular weight, polar surface area, numbers of hydrogen bond donors and
acceptors, etc. This is most useful for predicting things that depend on these high level properties rather than on
detailed molecular structure.

Intrinsic to the featurizer is a set of allowed descriptors, which can be accessed using
RDKitDescriptors.allowedDescriptors . The featurizer uses the descriptors in
rdkit.Chem.Descriptors.descList , checks if they are in the list of allowed descriptors, and computes the descriptor
value for the molecule.

Let's print the values of the first ten descriptors for propane.

from rdkit.Chem.Descriptors import descList

rdkit_featurizer = dc.feat.RDKitDescriptors()
features = rdkit_featurizer(['CCC'])[0]
descriptors = [i[0] for i in descList]
for feature, descriptor in zip(features[:10], descriptors):
print(descriptor, feature)

MaxAbsEStateIndex 2.125
MaxEStateIndex 2.125
MinAbsEStateIndex 1.25
MinEStateIndex 1.25
qed 0.3854706587740357
SPS 6.0
MolWt 44.097
HeavyAtomMolWt 36.033
ExactMolWt 44.062600255999996
NumValenceElectrons 20.0
[09:07:17] DEPRECATION WARNING: please use MorganGenerator
[09:07:17] DEPRECATION WARNING: please use MorganGenerator
[09:07:17] DEPRECATION WARNING: please use MorganGenerator

Of course, there are many more descriptors than this.

print('The number of descriptors present is: ', len(features))

The number of descriptors present is: 210

WeaveFeaturizer and MolGraphConvFeaturizer

We previously looked at graph convolutions, which use ConvMolFeaturizer to convert molecules into ConvMol
objects. Graph convolutions are a special case of a large class of architectures that represent molecules as graphs. They
work in similar ways but vary in the details. For example, they may associate data vectors with the atoms, the bonds
connecting them, or both. They may use a variety of techniques to calculate new data vectors from those in the
previous layer, and a variety of techniques to compute molecule level properties at the end.

DeepChem supports lots of different graph based models. Some of them require molecules to be featurized in slightly
different ways. Because of this, there are two other featurizers called WeaveFeaturizer and
MolGraphConvFeaturizer . They each convert molecules into a different type of Python object that is used by
particular models. When using any graph based model, just check the documentation to see what featurizer you need to
use with it.

CoulombMatrix
All the models we have looked at so far consider only the intrinsic properties of a molecule: the list of atoms that
compose it and the bonds connecting them. When working with flexible molecules, you may also want to consider the
different conformations the molecule can take on. For example, when a drug molecule binds to a protein, the strength of
the binding depends on specific interactions between pairs of atoms. To predict binding strength, you probably want to
consider a variety of possible conformations and use a model that takes them into account when making predictions.

The Coulomb matrix is one popular featurization for molecular conformations. Recall that the electrostatic Coulomb
interaction between two charges is proportional to

where

and

are the charges and

is the distance between them. For a molecule with

atoms, the Coulomb matrix is a

matrix where each element gives the strength of the electrostatic interaction between two atoms. It contains
information both about the charges on the atoms and the distances between them. More information on the functional
forms used can be found here.

To apply this featurizer, we first need a set of conformations for the molecule. We can use the ConformerGenerator
class to do this. It takes a RDKit molecule, generates a set of energy minimized conformers, and prunes the set to only
include ones that are significantly different from each other. Let's try running it for propane.

from rdkit import Chem

generator = dc.utils.ConformerGenerator(max_conformers=5)
propane_mol = generator.generate_conformers(Chem.MolFromSmiles('CCC'))
print("Number of available conformers for propane: ", len(propane_mol.GetConformers()))
Number of available conformers for propane: 1

It only found a single conformer. This shouldn't be surprising, since propane is a very small molecule with hardly any
flexibility. Let's try adding another carbon.

butane_mol = generator.generate_conformers(Chem.MolFromSmiles('CCCC'))
print("Number of available conformers for butane: ", len(butane_mol.GetConformers()))

Number of available conformers for butane: 3

Now we can create a Coulomb matrix for our molecule.

coulomb_mat = dc.feat.CoulombMatrix(max_atoms=20)
features = coulomb_mat(propane_mol)
print(features)
[[[36.8581052 12.48684429 7.5619687 2.85945193 2.85804514
2.85804556 1.4674015 1.46740144 0.91279491 1.14239698
1.14239675 0. 0. 0. 0.
0. 0. 0. 0. 0. ]
[12.48684429 36.8581052 12.48684388 1.46551218 1.45850736
1.45850732 2.85689525 2.85689538 1.4655122 1.4585072
1.4585072 0. 0. 0. 0.
0. 0. 0. 0. 0. ]
[ 7.5619687 12.48684388 36.8581052 0.9127949 1.14239695
1.14239692 1.46740146 1.46740145 2.85945178 2.85804504
2.85804493 0. 0. 0. 0.
0. 0. 0. 0. 0. ]
[ 2.85945193 1.46551218 0.9127949 0.5 0.29325367
0.29325369 0.21256978 0.21256978 0.12268391 0.13960187
0.13960185 0. 0. 0. 0.
0. 0. 0. 0. 0. ]
[ 2.85804514 1.45850736 1.14239695 0.29325367 0.5
0.29200271 0.17113413 0.21092513 0.13960186 0.1680002
0.20540029 0. 0. 0. 0.
0. 0. 0. 0. 0. ]
[ 2.85804556 1.45850732 1.14239692 0.29325369 0.29200271
0.5 0.21092513 0.17113413 0.13960187 0.20540032
0.16800016 0. 0. 0. 0.
0. 0. 0. 0. 0. ]
[ 1.4674015 2.85689525 1.46740146 0.21256978 0.17113413
0.21092513 0.5 0.29351308 0.21256981 0.2109251
0.17113412 0. 0. 0. 0.
0. 0. 0. 0. 0. ]
[ 1.46740144 2.85689538 1.46740145 0.21256978 0.21092513
0.17113413 0.29351308 0.5 0.21256977 0.17113412
0.21092513 0. 0. 0. 0.
0. 0. 0. 0. 0. ]
[ 0.91279491 1.4655122 2.85945178 0.12268391 0.13960186
0.13960187 0.21256981 0.21256977 0.5 0.29325366
0.29325365 0. 0. 0. 0.
0. 0. 0. 0. 0. ]
[ 1.14239698 1.4585072 2.85804504 0.13960187 0.1680002
0.20540032 0.2109251 0.17113412 0.29325366 0.5
0.29200266 0. 0. 0. 0.
0. 0. 0. 0. 0. ]
[ 1.14239675 1.4585072 2.85804493 0.13960185 0.20540029
0.16800016 0.17113412 0.21092513 0.29325365 0.29200266
0.5 0. 0. 0. 0.
0. 0. 0. 0. 0. ]
[ 0. 0. 0. 0. 0.
0. 0. 0. 0. 0.
0. 0. 0. 0. 0.
0. 0. 0. 0. 0. ]
[ 0. 0. 0. 0. 0.
0. 0. 0. 0. 0.
0. 0. 0. 0. 0.
0. 0. 0. 0. 0. ]
[ 0. 0. 0. 0. 0.
0. 0. 0. 0. 0.
0. 0. 0. 0. 0.
0. 0. 0. 0. 0. ]
[ 0. 0. 0. 0. 0.
0. 0. 0. 0. 0.
0. 0. 0. 0. 0.
0. 0. 0. 0. 0. ]
[ 0. 0. 0. 0. 0.
0. 0. 0. 0. 0.
0. 0. 0. 0. 0.
0. 0. 0. 0. 0. ]
[ 0. 0. 0. 0. 0.
0. 0. 0. 0. 0.
0. 0. 0. 0. 0.
0. 0. 0. 0. 0. ]
[ 0. 0. 0. 0. 0.
0. 0. 0. 0. 0.
0. 0. 0. 0. 0.
0. 0. 0. 0. 0. ]
[ 0. 0. 0. 0. 0.
0. 0. 0. 0. 0.
0. 0. 0. 0. 0.
0. 0. 0. 0. 0. ]
[ 0. 0. 0. 0. 0.
0. 0. 0. 0. 0.
0. 0. 0. 0. 0.
0. 0. 0. 0. 0. ]]]

Notice that many elements are 0. To combine multiple molecules in a batch we need all the Coulomb matrices to be the
same size, even if the molecules have different numbers of atoms. We specified max_atoms=20 , so the returned matrix
has size (20, 20). The molecule only has 11 atoms, so only an 11 by 11 submatrix is nonzero.

CoulombMatrixEig
An important feature of Coulomb matrices is that they are invariant to molecular rotation and translation, since the
interatomic distances and atomic numbers do not change. Respecting symmetries like this makes learning easier.
Rotating a molecule does not change its physical properties. If the featurization does change, then the model is forced
to learn that rotations are not important, but if the featurization is invariant then the model gets this property
automatically.

Coulomb matrices are not invariant under another important symmetry: permutations of the atoms' indices. A
molecule's physical properties do not depend on which atom we call "atom 1", but the Coulomb matrix does. To deal
with this, the CoulumbMatrixEig featurizer was introduced, which uses the eigenvalue spectrum of the Coulumb
matrix and is invariant to random permutations of the atom's indices. The disadvantage of this featurization is that it
contains much less information (

eigenvalues instead of an

matrix), so models will be more limited in what they can learn.

CoulombMatrixEig inherits from CoulombMatrix and featurizes a molecule by first computing the Coulomb matrices
for different conformers of the molecule and then computing the eigenvalues for each Coulomb matrix. These
eigenvalues are then padded to account for variation in number of atoms across molecules.

coulomb_mat_eig = dc.feat.CoulombMatrixEig(max_atoms=20)
features = coulomb_mat_eig(propane_mol)
print(features)

[[60.07620303 29.62963149 22.75497781 0.5713786 0.28781332 0.28548338

0.27558187 0.18163794 0.17460999 0.17059719 0.16640098 0.
0. 0. 0. 0. 0. 0.
0. 0. ]]

SMILES Tokenization and Numericalization

So far, we have looked at featurization techniques that translate the implicit structural and physical information in
SMILES data into more explicit features that help our models learn and make predictions. In this section, we will
preprocess SMILES strings into a format that can be fed to sequence models, such as 1D convolutional neural networks
and transformers, and enables these models to learn their own representations of molecular properties.

To prepare SMILES strings for a sequence model, we break them down into lists of substrings (called tokens) and turn
them into lists of integer values (numericalization). Sequence models use those integer values as indices of an
embedding matrix, which contains a vector of floating-point numbers for each token in the vocabulary. These
embedding vectors are updated during model training. This process allows the sequence model to learn its own
representations of the molecular properties implicit in the training data.

We will use DeepChem's BasicSmilesTokenizer and the Tox21 dataset from MoleculeNet to demonstrate the process
of tokenizing SMILES.

import numpy as np

tasks, datasets, transformers = dc.molnet.load_tox21(featurizer="Raw")

train_dataset, valid_dataset, test_dataset = datasets
print(train_dataset)

We loaded the datasets with featurizer="Raw" . Now we obtain the SMILES from their ids attributes.

train_smiles = train_dataset.ids
valid_smiles = valid_dataset.ids
test_smiles = test_dataset.ids
print(train_smiles[:5])

['CC(O)(P(=O)(O)O)P(=O)(O)O' 'CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C'
'OC[C@H](O)[C@@H](O)[C@H](O)CO'
'CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].[Zn+2]' 'CC(C)COC(=O)C(C)C']

Next we define our tokenizer and map it onto all our data to convert the SMILES strings into lists of tokens. The
BasicSmilesTokenizer breaks down SMILES roughly at atom level.

tokenizer = dc.feat.smiles_tokenizer.BasicSmilesTokenizer()
train_tok = list(map(tokenizer.tokenize, train_smiles))
valid_tok = list(map(tokenizer.tokenize, valid_smiles))
test_tok = list(map(tokenizer.tokenize, test_smiles))
print(train_tok[0])
len(train_tok)

['C', 'C', '(', 'O', ')', '(', 'P', '(', '=', 'O', ')', '(', 'O', ')', 'O', ')', 'P', '(', '=', 'O', ')', '(', '
O', ')', 'O']
6264

Now we have tokenized versions of all SMILES strings in our dataset. To convert those into lists of integer values we first
need to create a list of all possible tokens in our dataset. That list is called the vocabulary. We also add the empty string
"" to our vocabulary in order to correctly handle trailing zeros when decoding zero-padded numericalized SMILES.

flatten = lambda l: [item for items in l for item in items]

all_toks = flatten(train_tok) + flatten(valid_tok) + flatten(test_tok)

vocab = sorted(set(all_toks + [""]))
print(vocab[:12], "...", vocab[-12:])
len(vocab)

['', '#', '(', ')', '-', '.', '/', '1', '2', '3', '4', '5'] ... ['[n+]', '[n-]', '[nH+]', '[nH]', '[o+]', '[s+]'
, '[se]', '\\', 'c', 'n', 'o', 's']
128

To numericalize tokenized SMILES strings we create a str2int dictionary which assigns a number to each token in the
dictionary. We also create the reverse int2str dictionary and define the corresponding encode and decode
functions. Finally we map the encode function on the tokenized data to obtain numericalized SMILES data.

str2int = {s:i for i, s in enumerate(vocab)}

int2str = {i:s for i, s in enumerate(vocab)}
print(f"str2int: {dict(list(str2int.items())[:5])} ...")
print(f"int2str: {dict(list(int2str.items())[:5])} ...")

str2int: {'': 0, '#': 1, '(': 2, ')': 3, '-': 4} ...

int2str: {0: '', 1: '#', 2: '(', 3: ')', 4: '-'} ...

encode = lambda s: [str2int[tok] for tok in s]

decode = lambda i: [int2str[num] for num in i]
print(train_smiles[0])
print(encode(train_tok[0]))
print("".join(decode(encode(train_tok[0]))))

CC(O)(P(=O)(O)O)P(=O)(O)O
[19, 19, 2, 24, 3, 2, 25, 2, 16, 24, 3, 2, 24, 3, 24, 3, 25, 2, 16, 24, 3, 2, 24, 3, 24]
CC(O)(P(=O)(O)O)P(=O)(O)O

train_num = list(map(encode, train_tok))

valid_num = list(map(encode, valid_tok))
test_num = list(map(encode, test_tok))
print(train_num[0])

[19, 19, 2, 24, 3, 2, 25, 2, 16, 24, 3, 2, 24, 3, 24, 3, 25, 2, 16, 24, 3, 2, 24, 3, 24]

Lastly, we would like to combine all molecules in a dataset in an np.array so they can be served to a model in
batches. To achieve that, all sequences have to be of the same length. As in the CoulombMatrix section, we achieve that
by appending zeros up to a fixed value.

max_len = max(map(len, train_num + valid_num + test_num))

max_len

240

The longest sequence across all Tox21 datasets has length 240 , so we use that as our fixed length. We create a
zero_pad function, map it to all numericalized SMILES, and turn them into np.array s.

zero_pad = lambda x: x + [0] * (max_len - len(x))

train_numpad = np.array(list(map(zero_pad, train_num)))

valid_numpad = np.array(list(map(zero_pad, valid_num)))
test_numpad = np.array(list(map(zero_pad, test_num)))
train_numpad

array([[19, 19, 2, ..., 0, 0, 0],

[19, 19, 2, ..., 0, 0, 0],
[24, 19, 42, ..., 0, 0, 0],
...,
[24, 16, 19, ..., 0, 0, 0],
[19, 19, 2, ..., 0, 0, 0],
[19, 19, 2, ..., 0, 0, 0]])
We can check that the zero-padded data still converts back to the correct SMILES string using the decode function on a
random datapoint.

idx = np.random.randint(0, train_numpad.shape[0], 1).item()

print(train_smiles[idx])
print("".join(decode(train_numpad[idx])))

Cc1cc(C(C)(C)c2ccc(O)c(C)c2)ccc1O
Cc1cc(C(C)(C)c2ccc(O)c(C)c2)ccc1O

The padded data passes the test. It is now in the correct format to be used for training of a sequence model, but it
doesn't yet interface nicely with DeepChem's training framework. To change that, we define a tokenize_smiles
function that combines all the steps spelled out above to process a single datapoint. Additionally, we define a
SmilesFeaturizer that uses our custom tokenize_smiles function in its _featurize method and instanciate it as
smiles_featurizer passing it our vocab and max_len .

def tokenize_smiles(x, vocab, max_len):

tokenizer = dc.feat.smiles_tokenizer.BasicSmilesTokenizer()
str2int = {s:i for i, s in enumerate(vocab)}
encode = lambda s: [str2int[tok] for tok in s]
zero_pad = lambda x: x + [0] * (max_len - len(x))
x = tokenizer.tokenize(x)
x = encode(x)
x = zero_pad(x)
return np.array(x)

class SmilesFeaturizer(dc.feat.Featurizer):
def __init__(self, feat_func, vocab, max_len):
self.feat_func = feat_func
self.vocab = vocab
self.max_len = max_len

def _featurize(self, x):

return self.feat_func(x, self.vocab, self.max_len)

smiles_featurizer = SmilesFeaturizer(tokenize_smiles, vocab, max_len)

Finally, we use the smiles_featurizer to create new Tox21 datasets that contain tokenized and numericalized
SMILES in their X attribute.

tasks, datasets, transformers = dc.molnet.load_tox21(featurizer=smiles_featurizer)

print(datasets[0].X)

[09:24:48] WARNING: not removing hydrogen atom without neighbors

[[19 19 2 ... 0 0 0]
[19 19 2 ... 0 0 0]
[24 19 42 ... 0 0 0]
...
[24 16 19 ... 0 0 0]
[19 19 2 ... 0 0 0]
[19 19 2 ... 0 0 0]]

The datasets are now ready to be used with your custom DeepChem sequence model. Don't forget to wrap your model
into the appropriate DeepChem model class.

Congratulations! Time to join the Community!

Star DeepChem on GitHub

This helps build awareness of the DeepChem project and the tools for open source drug discovery that we're trying to
build.

Join the DeepChem Gitter

The DeepChem Gitter hosts a number of scientists, developers, and enthusiasts interested in deep learning for the life
sciences. Join the conversation!

Citing This Tutorial

If you found this tutorial useful please consider citing it using the provided BibTeX.

@manual{Intro7,
title={Going Deeper on Molecular Featurizations},
organization={DeepChem},
author={Ramsundar, Bharath},
howpublished = {\url{https://github.com/deepchem/deepchem/blob/master/examples/tutorials/Going_Deeper_on_Molecular_F
year={2021},
}
Working With Splitters
When using machine learning, you typically divide your data into training, validation, and test sets. The MoleculeNet
loaders do this automatically. But how should you divide up the data? This question seems simple at first, but it turns
out to be quite complicated. There are many ways of splitting up data, and which one you choose can have a big impact
on the reliability of your results. This tutorial introduces some of the splitting methods provided by DeepChem.

Colab
This tutorial and the rest in this sequence can be done in Google colab. If you'd like to open this notebook in colab, you
can use the following link.

Open in Colab

!pip install --pre deepchem

import deepchem
deepchem.__version__

'2.7.1'

Splitters
In DeepChem, a method of splitting samples into multiple datasets is defined by a Splitter object. Choosing an
appropriate method for your data is very important. Otherwise, your trained model may seem to work much better than
it really does.

Consider a typical drug development pipeline. You might begin by screening many thousands of molecules to see if they
bind to your target of interest. Once you find one that seems to work, you try to optimize it by testing thousands of
minor variations on it, looking for one that binds more strongly. Then perhaps you test it in animals and find it has
unacceptable toxicity, so you try more variations to fix the problems.

This has an important consequence for chemical datasets: they often include lots of molecules that are very similar to
each other. If you split the data into training and test sets in a naive way, the training set will include many molecules
that are very similar to the ones in the test set, even if they are not exactly identical. As a result, the model may do very
well on the test set, but then fail badly when you try to use it on other data that is less similar to the training data.

Let's take a look at a few of the splitters found in DeepChem.

• General Splitters
○ RandomSplitter
○ RandomGroupSplitter
○ RandomStratifiedSplitter
○ SingletaskStratifiedSplitter
○ IndexSplitter
○ SpecifiedSplitter
○ TaskSplitter

• Molecular Splitters
○ ScaffoldSplitter
○ MolecularWeightSplitter
○ MaxMinSplitter
○ ButinaSplitter
○ FingerprintSplitter

Let's take a look how different splitters work.

RandomSplitter
This is one of the simplest splitters. It just selects samples for the training, validation, and test sets in a completely
random way.

Didn't we just say that's a bad idea? Well, it depends on your data. If every sample is truly independent of every other,
then this is just as good a way as any to split the data. There is no universally best choice of splitter. It all depends on
your particular dataset, and for some datasets this is a fine choice.
RandomStratifiedSplitter
Some datasets are very unbalanced: only a tiny fraction of all samples are positive. In that case, random splitting may
sometimes lead to the validation or test set having few or even no positive samples for some tasks. That makes it
unable to evaluate performance.

RandomStratifiedSplitter addresses this by dividing up the positive and negative samples evenly. If you ask for a
80/10/10 split, the validation and test sets will contain not just 10% of samples, but also 10% of the positive samples for
each task.

ScaffoldSplitter
This splitter tries to address the problem discussed above where many molecules are very similar to each other. It
identifies the scaffold that forms the core of each molecule, and ensures that all molecules with the same scaffold are
put into the same dataset. This is still not a perfect solution, since two molecules may have different scaffolds but be
very similar in other ways, but it usually is a large improvement over random splitting.

ButinaSplitter
This is another splitter that tries to address the problem of similar molecules. It clusters them based on their molecular
fingerprints, so that ones with similar fingerprints will tend to be in the same dataset. The time required by this splitting
algorithm scales as the square of the number of molecules, so it is mainly useful for small to medium sized datasets.

SpecifiedSplitter
This splitter leaves everything up to the user. You tell it exactly which samples to put in each dataset. This is useful
when you know in advance that a particular splitting is appropriate for your data.

An example is temporal splitting. Consider a research project where you are continually generating and testing new
molecules. As you gain more data, you periodically retrain your model on the steadily growing dataset, then use it to
predict results for other not yet tested molecules. A good way of validating whether this works is to pick a particular
cutoff date, train the model on all data you had at that time, and see how well it predicts other data that was generated
later.

TaskSplitter
Provides a simple interface for splitting datasets task-wise.

For some learning problems, the training and test datasets should have different tasks entirely. This is a different
paradigm from the usual Splitter, which ensures that split datasets have different data points, not different tasks. This
method improves multi-task learning and problem decomposition situations by enhancing their efficiency and
performance.

SingletaskStratifiedSplitter
Another way of splitting data, particularly for classification tasks with imbalanced class distributions is the single-task
stratified splitter. The single-task stratified splitter maintains the class distribution in the original dataset across training,
validation and test sets. This is crucial when working with imbalanced datasets where some classes may be under-
represented.

FingerprintSplitter
Class for doing data splits based on the Tanimoto similarity(Tanimoto similarity measures overlap between two sets
succinctly) between ECFP4 fingerprints(ECFP4 fingerprints encode unique parts of molecules for efficient comparison).

This class tries to split the data such that the molecules in each dataset are as different as possible from the ones in the
other datasets. This makes it a very stringent test of models. Predicting the test and validation sets may require
extrapolating far outside the training data.It splits molecular datasets using Tanimoto similarity scores calculated from
ECFP4 fingerprints. ECFP4, based on Morgan fingerprints, encodes molecular substructures.

MolecularWeightSplitter
Another splitter performs data splits based on molecular weight

Effect of Using Different Splitters

Let's look at an example. We will load the Tox21 toxicity dataset using random, fingerprint, scaffold, and Butina
splitting. For each one we train a model and evaluate it on the training and test sets.
import deepchem as dc

splitters = ['random', 'scaffold', 'butina', 'fingerprint']

metric = dc.metrics.Metric(dc.metrics.roc_auc_score)
for splitter in splitters:
tasks, datasets, transformers = dc.molnet.load_tox21(featurizer='ECFP', splitter=splitter)
train_dataset, valid_dataset, test_dataset = datasets
model = dc.models.MultitaskClassifier(n_tasks=len(tasks), n_features=1024, layer_sizes=[1000])
model.fit(train_dataset, nb_epoch=10)
print('splitter:', splitter)
print('training set score:', model.evaluate(train_dataset, [metric], transformers))
print('test set score:', model.evaluate(test_dataset, [metric], transformers))
print()

splitter: random
training set score: {'roc_auc_score': 0.9554904185889012}
test set score: {'roc_auc_score': 0.7854105497196335}

splitter: scaffold
training set score: {'roc_auc_score': 0.958752269558084}
test set score: {'roc_auc_score': 0.6849149319233084}

splitter: butina
training set score: {'roc_auc_score': 0.9584914471889929}
test set score: {'roc_auc_score': 0.6061155305251504}

splitter: fingerprint
training set score: {'roc_auc_score': 0.954193849465875}
test set score: {'roc_auc_score': 0.6235667313881933}

All of them produce very similar performance on the training set, but the random splitter has much higher performance
on the test set. Scaffold splitting has a lower test set score, and Butina splitting is even lower. Does that mean random
splitting is better? No! It means random splitting doesn't give you an accurate measure of how well your model works.
Because the test set contains lots of molecules that are very similar to ones in the training set, it isn't truly independent.
It makes the model appear to work better than it really does. Scaffold splitting and Butina splitting give a better
indication of what you can expect on independent data in the future.

Congratulations! Time to join the Community!

Star DeepChem on GitHub

This helps build awareness of the DeepChem project and the tools for open source drug discovery that we're trying to
build.

Join the DeepChem Discord

The DeepChem discord hosts a number of scientists, developers, and enthusiasts interested in deep learning for the life
sciences. Join the conversation!

Citing This Tutorial

If you found this tutorial useful please consider citing it using the provided BibTeX.

@manual{Intro8,
title={Working With Splitters},
organization={DeepChem},
author={Eastman, Peter, Mohapatra, Bibhusundar and Ramsundar, Bharath},
howpublished = {\url{https://github.com/deepchem/deepchem/blob/master/examples/tutorials/Working_With_Splitters.ipyn
year={2021},
}
Advanced Model Training
In the tutorials so far we have followed a simple procedure for training models: load a dataset, create a model, call
fit() , evaluate it, and call ourselves done. That's fine for an example, but in real machine learning projects the
process is usually more complicated. In this tutorial we will look at a more realistic workflow for training a model.

Colab
This tutorial and the rest in this sequence can be done in Google colab. If you'd like to open this notebook in colab, you
can use the following link.

Open in Colab

!pip install --pre deepchem

import deepchem
deepchem.__version__

Hyperparameter Optimization
Let's start by loading the HIV dataset. It classifies over 40,000 molecules based on whether they inhibit HIV replication.

import deepchem as dc

tasks, datasets, transformers = dc.molnet.load_hiv(featurizer='ECFP', split='scaffold')

train_dataset, valid_dataset, test_dataset = datasets

Now let's train a model on it. We will use a MultitaskClassifier , which is just a stack of dense layers. But that still
leaves a lot of options. How many layers should there be, and how wide should each one be? What dropout rate should
we use? What learning rate?

These are called hyperparameters. The standard way to select them is to try lots of values, train each model on the
training set, and evaluate it on the validation set. This lets us see which ones work best.

You could do that by hand, but usually it's easier to let the computer do it for you. DeepChem provides a selection of
hyperparameter optimization algorithms, which are found in the dc.hyper package. For this example we'll use
GridHyperparamOpt , which is the most basic method. We just give it a list of options for each hyperparameter and it
exhaustively tries all combinations of them.

The lists of options are defined by a dict that we provide. For each of the model's arguments, we provide a list of
values to try. In this example we consider three possible sets of hidden layers: a single layer of width 500, a single layer
of width 1000, or two layers each of width 1000. We also consider two dropout rates (20% and 50%) and two learning
rates (0.001 and 0.0001).

params_dict = {
'n_tasks': [len(tasks)],
'n_features': [1024],
'layer_sizes': [[500], [1000], [1000, 1000]],
'dropouts': [0.2, 0.5],
'learning_rate': [0.001, 0.0001]
}
optimizer = dc.hyper.GridHyperparamOpt(dc.models.MultitaskClassifier)
metric = dc.metrics.Metric(dc.metrics.roc_auc_score)
best_model, best_hyperparams, all_results = optimizer.hyperparam_search(
params_dict, train_dataset, valid_dataset, metric, transformers)

hyperparam_search() returns three arguments: the best model it found, the hyperparameters for that model, and a
full listing of the validation score for every model. Let's take a look at the last one.

all_results
{'_dropouts_0.200000_layer_sizes[500]_learning_rate_0.001000_n_features_1024_n_tasks_1': 0.759624393738977,
'_dropouts_0.200000_layer_sizes[500]_learning_rate_0.000100_n_features_1024_n_tasks_1': 0.7680791323731138,
'_dropouts_0.500000_layer_sizes[500]_learning_rate_0.001000_n_features_1024_n_tasks_1': 0.7623870149911817,
'_dropouts_0.500000_layer_sizes[500]_learning_rate_0.000100_n_features_1024_n_tasks_1': 0.7552282358416618,
'_dropouts_0.200000_layer_sizes[1000]_learning_rate_0.001000_n_features_1024_n_tasks_1': 0.7689915858318636,
'_dropouts_0.200000_layer_sizes[1000]_learning_rate_0.000100_n_features_1024_n_tasks_1': 0.7619292572996277,
'_dropouts_0.500000_layer_sizes[1000]_learning_rate_0.001000_n_features_1024_n_tasks_1': 0.7641491524593376,
'_dropouts_0.500000_layer_sizes[1000]_learning_rate_0.000100_n_features_1024_n_tasks_1': 0.7609877155594749,
'_dropouts_0.200000_layer_sizes[1000, 1000]_learning_rate_0.001000_n_features_1024_n_tasks_1': 0.7707169802077
21,
'_dropouts_0.200000_layer_sizes[1000, 1000]_learning_rate_0.000100_n_features_1024_n_tasks_1': 0.7750327625906
329,
'_dropouts_0.500000_layer_sizes[1000, 1000]_learning_rate_0.001000_n_features_1024_n_tasks_1': 0.7259723140799
53,
'_dropouts_0.500000_layer_sizes[1000, 1000]_learning_rate_0.000100_n_features_1024_n_tasks_1': 0.7546280986674
505}

We can see a few general patterns. Using two layers with the larger learning rate doesn't work very well. It seems the
deeper model requires a smaller learning rate. We also see that 20% dropout usually works better than 50%. Once we
narrow down the list of models based on these observations, all the validation scores are very close to each other,
probably close enough that the remaining variation is mainly noise. It doesn't seem to make much difference which of
the remaining hyperparameter sets we use, so let's arbitrarily pick a single layer of width 1000 and learning rate of
0.0001.

Early Stopping
There is one other important hyperparameter we haven't considered yet: how long we train the model for.
GridHyperparamOpt trains each for a fixed, fairly small number of epochs. That isn't necessarily the best number.

You might expect that the longer you train, the better your model will get, but that isn't usually true. If you train too
long, the model will usually start overfitting to irrelevant details of the training set. You can tell when this happens
because the validation set score stops increasing and may even decrease, while the score on the training set continues
to improve.

Fortunately, we don't need to train lots of different models for different numbers of steps to identify the optimal number.
We just train it once, monitor the validation score, and keep whichever parameters maximize it. This is called "early
stopping". DeepChem's ValidationCallback class can do this for us automatically. In the example below, we have it
compute the validation set's ROC AUC every 1000 training steps. If you add the save_dir argument, it will also save a
copy of the best model parameters to disk.

model = dc.models.MultitaskClassifier(n_tasks=len(tasks),
n_features=1024,
layer_sizes=[1000],
dropouts=0.2,
learning_rate=0.0001)
callback = dc.models.ValidationCallback(valid_dataset, 1000, metric)
model.fit(train_dataset, nb_epoch=50, callbacks=callback)

Step 1000 validation: roc_auc_score=0.759757

Step 2000 validation: roc_auc_score=0.770685
Step 3000 validation: roc_auc_score=0.771588
Step 4000 validation: roc_auc_score=0.777862
Step 5000 validation: roc_auc_score=0.773894
Step 6000 validation: roc_auc_score=0.763762
Step 7000 validation: roc_auc_score=0.766361
Step 8000 validation: roc_auc_score=0.767026
Step 9000 validation: roc_auc_score=0.761239
Step 10000 validation: roc_auc_score=0.761279
Step 11000 validation: roc_auc_score=0.765363
Step 12000 validation: roc_auc_score=0.769481
Step 13000 validation: roc_auc_score=0.768523
Step 14000 validation: roc_auc_score=0.761306
Step 15000 validation: roc_auc_score=0.77397
Step 16000 validation: roc_auc_score=0.764848
0.8040038299560547

Learning Rate Schedules

In the examples above we use a fixed learning rate throughout training. In some cases it works better to vary the
learning rate during training. To do this in DeepChem, we simply specify a LearningRateSchedule object instead of a
number for the learning_rate argument. In the following example we use a learning rate that decreases
exponentially. It starts at 0.0002, then gets multiplied by 0.9 after every 1000 steps.

learning_rate = dc.models.optimizers.ExponentialDecay(0.0002, 0.9, 1000)

model = dc.models.MultitaskClassifier(n_tasks=len(tasks),
n_features=1024,
layer_sizes=[1000],
dropouts=0.2,
learning_rate=learning_rate)
model.fit(train_dataset, nb_epoch=50, callbacks=callback)

Step 1000 validation: roc_auc_score=0.736547

Step 2000 validation: roc_auc_score=0.758979
Step 3000 validation: roc_auc_score=0.768361
Step 4000 validation: roc_auc_score=0.764898
Step 5000 validation: roc_auc_score=0.775253
Step 6000 validation: roc_auc_score=0.779898
Step 7000 validation: roc_auc_score=0.76991
Step 8000 validation: roc_auc_score=0.771515
Step 9000 validation: roc_auc_score=0.773796
Step 10000 validation: roc_auc_score=0.776977
Step 11000 validation: roc_auc_score=0.778866
Step 12000 validation: roc_auc_score=0.777066
Step 13000 validation: roc_auc_score=0.77616
Step 14000 validation: roc_auc_score=0.775646
Step 15000 validation: roc_auc_score=0.772785
Step 16000 validation: roc_auc_score=0.769975
0.22854619979858398

Congratulations! Time to join the Community!

Star DeepChem on GitHub

This helps build awareness of the DeepChem project and the tools for open source drug discovery that we're trying to
build.

Join the DeepChem Discord

The DeepChem Discord hosts a number of scientists, developers, and enthusiasts interested in deep learning for the life
sciences. Join the conversation!

Citing This Tutorial

If you found this tutorial useful please consider citing it using the provided BibTeX.

@manual{Intro9,
title={Advanced Model Training},
organization={DeepChem},
author={Eastman, Peter and Ramsundar, Bharath},
howpublished = {\url{https://github.com/deepchem/deepchem/blob/master/examples/tutorials/Advanced_Model_Training.ipy
year={2021},
}
Creating a High Fidelity Dataset from Experimental Data
In this tutorial, we will look at what is involved in creating a new Dataset from experimental data. As we will see, the
mechanics of creating the Dataset object is only a small part of the process. Most real datasets need significant cleanup
and QA before they are suitable for training models.

Colab
This tutorial and the rest in this sequence are designed to be done in Google colab. If you'd like to open this notebook in
colab, you can use the following link.

Open in Colab

!pip install --pre deepchem

import deepchem
deepchem.__version__

Working With Data Files

Suppose you were given data collected by an experimental collaborator. You would like to use this data to construct a
machine learning model.

How do you transform this data into a dataset capable of creating a useful model?

Building models from novel data can present several challenges. Perhaps the data was not recorded in a convenient
manner. Additionally, perhaps the data contains noise. This is a common occurrence with, for example, biological assays
due to the large number of external variables and the difficulty and cost associated with collecting multiple samples.
This is a problem because you do not want your model to fit to this noise.

Hence, there are two primary challenges:

Parsing data
De-noising data

In this tutorial, we will walk through an example of curating a dataset from an excel spreadsheet of experimental drug
measurements. Before we dive into this example though, let's do a brief review of DeepChem's input file handling and
featurization capabilities.

Input Formats
DeepChem supports a whole range of input files. For example, accepted input formats include .csv, .sdf, .fasta, .png, .tif
and other file formats. The loading for a particular file format is governed by the Loader class associated with that
format. For example, to load a .csv file we use the CSVLoader class. Here's an example of a .csv file that fits the
requirements of CSVLoader .

1. A column containing SMILES strings.

2. A column containing an experimental measurement.
3. (Optional) A column containing a unique compound identifier.

Here's an example of a potential input file.

Compound ID measured log solubility in mols per litre smiles

benzothiazole -1.5 c2ccc1scnc1c2

Here the "smiles" column contains the SMILES string, the "measured log solubility in mols per litre" contains the
experimental measurement, and "Compound ID" contains the unique compound identifier.

Data Featurization
Most machine learning algorithms require that input data form vectors. However, input data for drug-discovery datasets
routinely come in the form of lists of molecules and associated experimental readouts. To load the data, we use a
subclass of dc.data.DataLoader such as dc.data.CSVLoader or dc.data.SDFLoader . Users can subclass
dc.data.DataLoader to load arbitrary file formats. All loaders must be passed a dc.feat.Featurizer object, which
specifies how to transform molecules into vectors. DeepChem provides a number of different subclasses of
dc.feat.Featurizer .
Parsing data
In order to read in the data, we will use the pandas data analysis library.

In order to convert the drug names into smiles strings, we will use pubchempy. This isn't a standard DeepChem
dependency, but you can install this library with conda install pubchempy .

!conda install pubchempy

import os
import pandas as pd
from pubchempy import get_cids, get_compounds

Pandas is magic but it doesn't automatically know where to find your data of interest. You likely will have to look at it
first using a GUI.

We will now look at a screenshot of this dataset as rendered by LibreOffice.

To do this, we will import Image and os.

import os
from IPython.display import Image, display
current_dir = os.path.dirname(os.path.realpath('__file__'))
data_screenshot = os.path.join(current_dir, 'assets/dataset_preparation_gui.png')
display(Image(filename=data_screenshot))

We see the data of interest is on the second sheet, and contained in columns "TA ID", "N #1 (%)", and "N #2 (%)".

Additionally, it appears much of this spreadsheet was formatted for human readability (multicolumn headers, column
labels with spaces and symbols, etc.). This makes the creation of a neat dataframe object harder. For this reason we will
cut everything that is unnecesary or inconvenient.

import deepchem as dc
dc.utils.download_url(
'https://github.com/deepchem/deepchem/raw/master/datasets/Positive%20Modulators%20Summary_%20918.TUC%20_%20v1.xls
current_dir,
'Positive Modulators Summary_ 918.TUC _ v1.xlsx'
)

raw_data_file = os.path.join(current_dir, 'Positive Modulators Summary_ 918.TUC _ v1.xlsx')

raw_data_excel = pd.ExcelFile(raw_data_file)

# second sheet only

raw_data = raw_data_excel.parse(raw_data_excel.sheet_names[1])

# preview 5 rows of raw dataframe

raw_data.loc[raw_data.index[:5]]
Unnamed: Unnamed: Metric #1 (-120 Unnamed: Unnamed: Unnamed:
Unnamed: 2 Unnamed: 5
0 1 mV Peak) 4 6 7

0 NaN NaN NaN Vehicle NaN 4 Replications NaN

Threshold (%) =
1 TA ## Position TA ID Mean SD N #1 (%) N #2 (%)
Mean + 4xSD

Penicillin V
2 1 1-A02 -12.8689 6.74705 14.1193 -10.404 -18.1929
Potassium

Mycophenolate
3 2 1-A03 -12.8689 6.74705 14.1193 -12.4453 -11.7175
Mofetil

4 3 1-A04 Metaxalone -12.8689 6.74705 14.1193 -8.65572 -17.7753

Note that the actual row headers are stored in row 1 and not 0 above.

# remove column labels (rows 0 and 1), as we will replace them

# only take data given in columns "TA ID" "N #1 (%)" (3) and "N #2 (%)" (4)
raw_data = raw_data.iloc[2:, [2, 6, 7]]

# reset the index so we keep the label but number from 0 again
raw_data.reset_index(inplace=True)

## rename columns
raw_data.columns = ['label', 'drug', 'n1', 'n2']

# preview cleaner dataframe

raw_data.loc[raw_data.index[:5]]

label drug n1 n2

0 2 Penicillin V Potassium -10.404 -18.1929

1 3 Mycophenolate Mofetil -12.4453 -11.7175

2 4 Metaxalone -8.65572 -17.7753

3 5 Terazosin·HCl -11.5048 16.0825

4 6 Fluvastatin·Na -11.1354 -14.553

This formatting is closer to what we need.

Now, let's take the drug names and get smiles strings for them (format needed for DeepChem).

drugs = raw_data['drug'].values

For many of these, we can retreive the smiles string via the canonical_smiles attribute of the get_compounds object
(using pubchempy )

get_compounds(drugs[1], 'name')

[Compound(5281078)]

get_compounds(drugs[1], 'name')[0].canonical_smiles

'CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)OCCN3CCOCC3)O'

However, some of these drug names have variables spaces and symbols (·, (±), etc.), and names that may not be
readable by pubchempy.

For this task, we will do a bit of hacking via regular expressions. Also, we notice that all ions are written in a shortened
form that will need to be expanded. For this reason we use a dictionary, mapping the shortened ion names to versions
recognizable to pubchempy.

Unfortunately you may have several corner cases that will require more hacking.

import re

ion_replacements = {
'HBr': ' hydrobromide',
'2Br': ' dibromide',
'Br': ' bromide',
'HCl': ' hydrochloride',
'2H2O': ' dihydrate',
'H20': ' hydrate',
'Na': ' sodium'
}

ion_keys = ['H20', 'HBr', 'HCl', '2Br', '2H2O', 'Br', 'Na']

def compound_to_smiles(cmpd):
# remove spaces and irregular characters
compound = re.sub(r'([^\s\w]|_)+', '', cmpd)

# replace ion names if needed

for ion in ion_keys:
if ion in compound:
compound = compound.replace(ion, ion_replacements[ion])

# query for cid first in order to avoid timeouterror

cid = get_cids(compound, 'name')[0]
smiles = get_compounds(cid)[0].canonical_smiles

return smiles

Now let's actually convert all these compounds to smiles. This conversion will take a few minutes so might not be a bad
spot to go grab a coffee or tea and take a break while this is running! Note that this conversion will sometimes fail so
we've added some error handling to catch these cases below.

smiles_map = {}
for i, compound in enumerate(drugs):
try:
smiles_map[compound] = compound_to_smiles(compound)
except:
print("Errored on %s" % i)
continue

Errored on 162
Errored on 303

smiles_data = raw_data
# map drug name to smiles string
smiles_data['drug'] = smiles_data['drug'].apply(lambda x: smiles_map[x] if x in smiles_map else None)

# preview smiles data

smiles_data.loc[smiles_data.index[:5]]

label drug n1 n2

0 2 CC1(C(N2C(S1)C(C2=O)NC(=O)COC3=CC=CC=C3)C(=O)[... -10.404 -18.1929

1 3 CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)OCCN3C... -12.4453 -11.7175

2 4 CC1=CC(=CC(=C1)OCC2CNC(=O)O2)C -8.65572 -17.7753

3 5 COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CC... -11.5048 16.0825

4 6 CC(C)N1C2=CC=CC=C2C(=C1C=CC(CC(CC(=O)[O-])O)O)... -11.1354 -14.553

Hooray, we have mapped each drug name to its corresponding smiles code.

Now, we need to look at the data and remove as much noise as possible.

De-noising data
In machine learning, we know that there is no free lunch. You will need to spend time analyzing and understanding your
data in order to frame your problem and determine the appropriate model framework. Treatment of your data will
depend on the conclusions you gather from this process.

Questions to ask yourself:

What are you trying to accomplish?

What is your assay?
What is the structure of the data?
Does the data make sense?
What has been tried previously?

For this project (respectively):

I would like to build a model capable of predicting the affinity of an arbitrary small molecule drug to a particular ion
channel protein
For an input drug, data describing channel inhibition
A few hundred drugs, with n=2
Will need to look more closely at the dataset*
Nothing on this particular protein

*This will involve plotting, so we will import matplotlib and seaborn. We will also need to look at molecular structures, so
we will import rdkit. We will also use the seaborn library which you can install with conda install seaborn .

import matplotlib.pyplot as plt

%matplotlib inline

import seaborn as sns

sns.set_style('white')

from rdkit import Chem

from rdkit.Chem import AllChem
from rdkit.Chem import Draw, PyMol, rdFMCS
from rdkit.Chem.Draw import IPythonConsole
from rdkit import rdBase
import numpy as np

Our goal is to build a small molecule model, so let's make sure our molecules are all small. This can be approximated by
the length of each smiles string.

smiles_data['len'] = [len(i) if i is not None else 0 for i in smiles_data['drug']]

smiles_lens = [len(i) if i is not None else 0 for i in smiles_data['drug']]
sns.histplot(smiles_lens)
plt.xlabel('len(smiles)')
plt.ylabel('probability')

Text(0, 0.5, 'probability')

Some of these look rather large, len(smiles) > 150. Let's see what they look like.

# indices of large looking molecules

suspiciously_large = np.where(np.array(smiles_lens) > 150)[0]

# corresponding smiles string

long_smiles = smiles_data.loc[smiles_data.index[suspiciously_large]]['drug'].values

# look
Draw._MolsToGridImage([Chem.MolFromSmiles(i) for i in long_smiles], molsPerRow=6)

As suspected, these are not small molecules, so we will remove them from the dataset. The argument here is that these
molecules could register as inhibitors simply because they are large. They are more likely to sterically block the
channel, rather than diffuse inside and bind (which is what we are interested in).

The lesson here is to remove data that does not fit your use case.

# drop large molecules

smiles_data = smiles_data[~smiles_data['drug'].isin(long_smiles)]

Now, let's look at the numerical structure of the dataset.

First, check for NaNs.

nan_rows = smiles_data[smiles_data.isnull().T.any().T]
nan_rows[['n1', 'n2']]

n1 n2

62 NaN -7.8266

162 -12.8456 -11.4627

175 NaN -6.61225

187 NaN -8.23326

233 -8.21781 NaN

262 NaN -12.8788

288 NaN -2.34264

300 NaN -8.19936

301 NaN -10.4633

303 -5.61374 8.42267

311 NaN -8.78722

I don't trust n=1, so I will throw these out.

Then, let's examine the distribution of n1 and n2.

df = smiles_data.dropna(axis=0, how='any')
# seaborn jointplot will allow us to compare n1 and n2, and plot each marginal
sns.jointplot(x='n1', y='n2', data=smiles_data)

<seaborn.axisgrid.JointGrid at 0x14c4e37d0>

We see that most of the data is contained in the gaussian-ish blob centered a bit below zero. We see that there are a
few clearly active datapoints located in the bottom left, and one on the top right. These are all distinguished from the
majority of the data. How do we handle the data in the blob?

Because n1 and n2 represent the same measurement, ideally they would be of the same value. This plot should be
tightly aligned to the diagonal, and the pearson correlation coefficient should be 1. We see this is not the case. This
helps gives us an idea of the error of our assay.

Let's look at the error more closely, plotting in the distribution of (n1-n2).

diff_df = df['n1'] - df['n2']

sns.histplot(diff_df)
plt.xlabel('difference in n')
plt.ylabel('probability')

Text(0, 0.5, 'probability')

This looks pretty gaussian, let's get the 95% confidence interval by fitting a gaussian via scipy, and taking 2*the
standard deviation

from scipy import stats

mean, std = stats.norm.fit(np.asarray(diff_df, dtype=np.float32))
ci_95 = std*2
ci_95

17.75387954711914

Now, I don't trust the data outside of the confidence interval, and will therefore drop these datapoints from df.

For example, in the plot above, at least one datapoint has n1-n2 > 60. This is disconcerting.

noisy = diff_df[abs(diff_df) > ci_95]

df = df.drop(noisy.index)
sns.jointplot(x='n1', y='n2', data=df)

<seaborn.axisgrid.JointGrid at 0x15a363c10>

Now that data looks much better!

So, let's average n1 and n2, and take the error bar to be ci_95.

avg_df = df[['label', 'drug']].copy()

n_avg = df[['n1', 'n2']].mean(axis=1)
avg_df['n'] = n_avg
avg_df.sort_values('n', inplace=True)

Now, let's look at the sorted data with error bars.

plt.errorbar(np.arange(avg_df.shape[0]), avg_df['n'], yerr=ci_95, fmt='o')

plt.xlabel('drug, sorted')
plt.ylabel('activity')

Text(0, 0.5, 'activity')

Now, let's identify our active compounds.

In my case, this required domain knowledge. Having worked in this area, and having consulted with professors
specializing on this channel, I am interested in compounds where the absolute value of the activity is greater than 25.
This relates to the desired drug potency we would like to model.

If you are not certain how to draw the line between active and inactive, this cutoff could potentially be treated as a
hyperparameter.

actives = avg_df[abs(avg_df['n'])-ci_95 > 25]['n']

plt.errorbar(np.arange(actives.shape[0]), actives, yerr=ci_95, fmt='o')

<ErrorbarContainer object of 3 artists>

# summary
print (raw_data.shape, avg_df.shape, len(actives.index))

(430, 5) (392, 3) 6

In summary, we have:

Removed data that did not address the question we hope to answer (small molecules only)
Dropped NaNs
Determined the noise of our measurements
Removed exceptionally noisy datapoints
Identified actives (using domain knowledge to determine a threshold)

Determine model type, final form of dataset, and sanity load

Now, what model framework should we use?

Given that we have 392 datapoints and 6 actives, this data will be used to build a low data one-shot classifier
(10.1021/acscentsci.6b00367). If there were datasets of similar character, transfer learning could potentially be used,
but this is not the case at the moment.

Let's apply logic to our dataframe in order to cast it into a binary format, suitable for classification.

# 1 if condition for active is met, 0 otherwise

avg_df.loc[:, 'active'] = (abs(avg_df['n'])-ci_95 > 25).astype(int)

Now, save this to file.

avg_df.to_csv('modulators.csv', index=False)

Now, we will convert this dataframe to a DeepChem dataset.

dataset_file = 'modulators.csv'
task = ['active']
featurizer_func = dc.feat.ConvMolFeaturizer()

loader = dc.data.CSVLoader(tasks=task, feature_field='drug', featurizer=featurizer_func)

dataset = loader.create_dataset(dataset_file)

Lastly, it is often advantageous to numerically transform the data in some way. For example, sometimes it is useful to
normalize the data, or to zero the mean. This depends in the task at hand.

Built into DeepChem are many useful transformers, located in the deepchem.transformers.transformers base class.

Because this is a classification model, and the number of actives is low, I will apply a balancing transformer. I treated
this transformer as a hyperparameter when I began training models. It proved to unambiguously improve model
performance.

transformer = dc.trans.BalancingTransformer(dataset=dataset)
dataset = transformer.transform(dataset)

Now let's save the balanced dataset object to disk, and then reload it as a sanity check.

dc.utils.save_to_disk(dataset, 'balanced_dataset.joblib')
balanced_dataset = dc.utils.load_from_disk('balanced_dataset.joblib')

Tutorial written by Keri McKiernan (github.com/kmckiern) on September 8, 2016

Congratulations! Time to join the Community!

Star DeepChem on GitHub

This helps build awareness of the DeepChem project and the tools for open source drug discovery that we're trying to
build.

Join the DeepChem Discord

The DeepChem Discord hosts a number of scientists, developers, and enthusiasts interested in deep learning for the life
sciences. Join the conversation!

Bibliography
[2] Anderson, Eric, Gilman D. Veith, and David Weininger. "SMILES, a line notation and computerized interpreter for
chemical structures." US Environmental Protection Agency, Environmental Research Laboratory, 1987.

Citing This Tutorial

If you found this tutorial useful please consider citing it using the provided BibTeX.

@manual{Intro10,
title={Creating a high fidelity model from experimental data},
organization={DeepChem},
author={Eastman, Peter and Ramsundar, Bharath},
howpublished = {\url{https://github.com/deepchem/deepchem/tree/master/examples/tutorials}},
year={2021},
}
Putting Multitask Learning to Work
This notebook walks through the creation of multitask models on MUV [1]. The goal is to demonstrate how multitask
methods can provide improved performance in situations with little or very unbalanced data.

Colab
This tutorial and the rest in this sequence are designed to be done in Google colab. If you'd like to open this notebook in
colab, you can use the following link.

Open in Colab

!pip install --pre deepchem

import deepchem
deepchem.__version__

The MUV dataset is a challenging benchmark in molecular design that consists of 17 different "targets" where there are
only a few "active" compounds per target. There are 93,087 compounds in total, yet no task has more than 30 active
compounds, and many have even less. Training a model with such a small number of positive examples is very
challenging. Multitask models address this by training a single model that predicts all the different targets at once. If a
feature is useful for predicting one task, it often is useful for predicting several other tasks as well. Each added task
makes it easier to learn important features, which improves performance on other tasks [2].

To get started, let's load the MUV dataset. The MoleculeNet loader function automatically splits it into training,
validation, and test sets. Because there are so few positive examples, we use stratified splitting to ensure the test set
has enough of them to evaluate.

import deepchem as dc
import numpy as np

tasks, datasets, transformers = dc.molnet.load_muv(split='stratified')

train_dataset, valid_dataset, test_dataset = datasets

Now let's train a model on it. We'll use a MultitaskClassifier, which is a simple stack of fully connected layers.

n_tasks = len(tasks)
n_features = train_dataset.get_data_shape()[0]
model = dc.models.MultitaskClassifier(n_tasks, n_features)
model.fit(train_dataset)

0.0004961589723825455

Let's see how well it does on the test set. We loop over the 17 tasks and compute the ROC AUC for each one.

y_true = test_dataset.y
y_pred = model.predict(test_dataset)
metric = dc.metrics.roc_auc_score
for i in range(n_tasks):
score = metric(dc.metrics.to_one_hot(y_true[:,i]), y_pred[:,i])
print(tasks[i], score)

MUV-466 0.9207684040838259
MUV-548 0.7480655561526062
MUV-600 0.9927995701235895
MUV-644 0.9974207415368082
MUV-652 0.7823481998925309
MUV-689 0.6636843990686011
MUV-692 0.6319093677234462
MUV-712 0.7787838079885365
MUV-713 0.7910711087229088
MUV-733 0.4401307540748701
MUV-737 0.34679383843811573
MUV-810 0.9564571019165323
MUV-832 0.9991044241447251
MUV-846 0.7519881783987103
MUV-852 0.8516747268493642
MUV-858 0.5906591438294824
MUV-859 0.5962954008166774

Not bad! Recall that random guessing would produce a ROC AUC score of 0.5, and a perfect predictor would score 1.0.
Most of the tasks did much better than random guessing, and many of them are above 0.9.
Congratulations! Time to join the Community!
Congratulations on completing this tutorial notebook! If you enjoyed working through the tutorial, and want to continue
working with DeepChem, we encourage you to finish the rest of the tutorials in this series. You can also help the
DeepChem community in the following ways:

Star DeepChem on GitHub

This helps build awareness of the DeepChem project and the tools for open source drug discovery that we're trying to
build.

Join the DeepChem Gitter

The DeepChem Gitter hosts a number of scientists, developers, and enthusiasts interested in deep learning for the life
sciences. Join the conversation!

Bibliography
[1] https://pubs.acs.org/doi/10.1021/ci8002649

[2] https://pubs.acs.org/doi/abs/10.1021/acs.jcim.7b00146
Tutorial Part 13: Modeling Protein-Ligand Interactions
By Nathan C. Frey | Twitter and Bharath Ramsundar | Twitter

In this tutorial, we'll walk you through the use of machine learning and molecular docking methods to predict the
binding energy of a protein-ligand complex. Recall that a ligand is some small molecule which interacts (usually non-
covalently) with a protein. Molecular docking performs geometric calculations to find a “binding pose” with a small
molecule interacting with a protein in a suitable binding pocket (that is, a region on the protein which has a groove in
which the small molecule can rest).

The structure of proteins can be determined experimentally with techniques like Cryo-EM or X-ray crystallography. This
can be a powerful tool for structure-based drug discovery. For more info on docking, read the AutoDock Vina paper and
the deepchem.dock documentation. There are many graphical user and command line interfaces (like AutoDock) for
performing molecular docking. Here, we show how docking can be performed programmatically with DeepChem, which
enables automation and easy integration with machine learning pipelines.

As you work through the tutorial, you'll trace an arc including

1. Loading a protein-ligand complex dataset (PDBbind)

2. Performing programmatic molecular docking
3. Featurizing protein-ligand complexes with interaction fingerprints
4. Fitting a random forest model and predicting binding affinities

To start the tutorial, we'll use a simple pre-processed dataset file that comes in the form of a gzipped file. Each row is a
molecular system, and each column represents a different piece of information about that system. For instance, in this
example, every row reflects a protein-ligand complex, and the following columns are present: a unique complex
identifier; the SMILES string of the ligand; the binding affinity (Ki) of the ligand to the protein in the complex; a Python
list of all lines in a PDB file for the protein alone; and a Python list of all lines in a ligand file for the ligand alone.

Colab
This tutorial and the rest in this sequence are designed to be done in Google colab. If you'd like to open this notebook in
colab, you can use the following link.

Open in Colab

Setup
To run DeepChem within Colab, you'll need to run the following cell of installation commands. This will take about 5
minutes to run to completion and install your environment.

!pip install -q condacolab

import condacolab
condacolab.install()

WARNING: Running pip as the 'root' user can result in broken permissions and conflicting behaviour with the syst
em package manager. It is recommended to use a virtual environment instead: https://pip.pypa.io/warnings/venv
✨ ✨ Everything looks OK!

!conda install -c conda-forge openmm

Collecting package metadata (current_repodata.json): - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \

| / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \
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| / - \ | / - \ | / done
Solving environment: \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / done

# All requested packages already installed.

!pip install deepchem

Looking in indexes: https://pypi.org/simple, https://us-python.pkg.dev/colab-wheels/public/simple/
Requirement already satisfied: deepchem in /usr/local/lib/python3.10/site-packages (2.7.1)
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eepchem) (2.8.2)
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2023.3)
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(2023.3)
Requirement already satisfied: Pillow in /usr/local/lib/python3.10/site-packages (from rdkit->deepchem) (9.5.0)
Requirement already satisfied: threadpoolctl>=2.0.0 in /usr/local/lib/python3.10/site-packages (from scikit-lear
n->deepchem) (3.1.0)
Requirement already satisfied: six>=1.5 in /usr/local/lib/python3.10/site-packages (from python-dateutil>=2.8.2-
>pandas->deepchem) (1.16.0)
WARNING: Running pip as the 'root' user can result in broken permissions and conflicting behaviour with the syst
em package manager. It is recommended to use a virtual environment instead: https://pip.pypa.io/warnings/venv

!conda install -c conda-forge pdbfixer

Collecting package metadata (current_repodata.json): - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \

| / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \
| / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \
| / - \ | / - \ | / - \ | / - \ | / - done
Solving environment: | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ done

# All requested packages already installed.

!conda install -c conda-forge vina

Collecting package metadata (current_repodata.json): - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \

| / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \
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| / - \ | / - \ | / - \ | / - \ | / - \ done
Solving environment: / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / - \ | / done

# All requested packages already installed.

Protein-ligand complex data

It is really helpful to visualize proteins and ligands when doing docking. Unfortunately, Google Colab doesn't currently
support the Jupyter widgets we need to do that visualization. Install MDTraj and nglview on your local machine to
view the protein-ligand complexes we're working with.

!pip install -q mdtraj nglview

# !jupyter-nbextension enable nglview --py --sys-prefix # for jupyter notebook
# !jupyter labextension install nglview-js-widgets # for jupyter lab

import os
import numpy as np
import pandas as pd

import tempfile

from rdkit import Chem

from rdkit.Chem import AllChem
import deepchem as dc

from deepchem.utils import download_url, load_from_disk

Skipped loading modules with pytorch-geometric dependency, missing a dependency. No module named 'torch_geometri
c'
Skipped loading modules with pytorch-geometric dependency, missing a dependency. cannot import name 'DMPNN' from
'deepchem.models.torch_models' (/usr/local/lib/python3.10/site-packages/deepchem/models/torch_models/__init__.py
)
Skipped loading modules with pytorch-lightning dependency, missing a dependency. No module named 'pytorch_lightn
ing'
Skipped loading some Jax models, missing a dependency. No module named 'haiku'

To illustrate the docking procedure, here we'll use a csv that contains SMILES strings of ligands as well as PDB files for
the ligand and protein targets from PDBbind. Later, we'll use the labels to train a model to predict binding affinities.
We'll also show how to download and featurize PDBbind to train a model from scratch.
data_dir = dc.utils.get_data_dir()
dataset_file = os.path.join(data_dir, "pdbbind_core_df.csv.gz")

if not os.path.exists(dataset_file):
print('File does not exist. Downloading file...')
download_url("https://s3-us-west-1.amazonaws.com/deepchem.io/datasets/pdbbind_core_df.csv.gz")
print('File downloaded...')

raw_dataset = load_from_disk(dataset_file)
raw_dataset = raw_dataset[['pdb_id', 'smiles', 'label']]

Let's see what raw_dataset looks like:

raw_dataset.head(2)

pdb_id smiles label

0 2d3u CC1CCCCC1S(O)(O)NC1CC(C2CCC(CN)CC2)SC1C(O)O 6.92

1 3cyx CC(C)(C)NC(O)C1CC2CCCCC2C[NH+]1CC(O)C(CC1CCCCC... 8.00

Fixing PDB files

Next, let's get some PDB protein files for visualization and docking. We'll use the PDB IDs from our raw_dataset and
download the pdb files directly from the Protein Data Bank using pdbfixer . We'll also sanitize the structures with
RDKit. This ensures that any problems with the protein and ligand files (non-standard residues, chemical validity, etc.)
are corrected. Feel free to modify these cells and pdbids to consider new protein-ligand complexes. We note here that
PDB files are complex and human judgement is required to prepare protein structures for docking. DeepChem includes a
number of docking utilites to assist you with preparing protein files, but results should be inspected before docking is
attempted.

from openmm.app import PDBFile

from pdbfixer import PDBFixer

from deepchem.utils.vina_utils import prepare_inputs

# consider one protein-ligand complex for visualization

pdbid = raw_dataset['pdb_id'].iloc[1]
ligand = raw_dataset['smiles'].iloc[1]

%%time
fixer = PDBFixer(pdbid=pdbid)
PDBFile.writeFile(fixer.topology, fixer.positions, open('%s.pdb' % (pdbid), 'w'))

p, m = None, None
# fix protein, optimize ligand geometry, and sanitize molecules
try:
p, m = prepare_inputs('%s.pdb' % (pdbid), ligand)
except:
print('%s failed PDB fixing' % (pdbid))

if p and m: # protein and molecule are readable by RDKit

print(pdbid, p.GetNumAtoms())
Chem.rdmolfiles.MolToPDBFile(p, '%s.pdb' % (pdbid))
Chem.rdmolfiles.MolToPDBFile(m, 'ligand_%s.pdb' % (pdbid))

<timed exec>:7: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
3cyx 1510
CPU times: user 2.04 s, sys: 157 ms, total: 2.2 s
Wall time: 4.32 s

Visualization
If you're outside of Colab, you can expand these cells and use MDTraj and nglview to visualize proteins and ligands.

import mdtraj as md
import nglview

from IPython.display import display, Image

Let's take a look at the first protein ligand pair in our dataset:

protein_mdtraj = md.load_pdb('3cyx.pdb')
ligand_mdtraj = md.load_pdb('ligand_3cyx.pdb')
We'll use the convenience function nglview.show_mdtraj in order to view our proteins and ligands. Note that this will
only work if you uncommented the above cell, installed nglview, and enabled the necessary notebook extensions.

v = nglview.show_mdtraj(ligand_mdtraj)

display(v) # interactive view outside Colab

NGLWidget()

Now that we have an idea of what the ligand looks like, let's take a look at our protein:

view = nglview.show_mdtraj(protein_mdtraj)
display(view) # interactive view outside Colab

NGLWidget()

Molecular Docking
Ok, now that we've got our data and basic visualization tools up and running, let's see if we can use molecular docking
to estimate the binding affinities between our protein ligand systems.

There are three steps to setting up a docking job, and you should experiment with different settings. The three things
we need to specify are 1) how to identify binding pockets in the target protein; 2) how to generate poses (geometric
configurations) of a ligand in a binding pocket; and 3) how to "score" a pose. Remember, our goal is to identify
candidate ligands that strongly interact with a target protein, which is reflected by the score.

DeepChem has a simple built-in method for identifying binding pockets in proteins. It is based on the convex hull
method. The method works by creating a 3D polyhedron (convex hull) around a protein structure and identifying the
surface atoms of the protein as the ones closest to the convex hull. Some biochemical properties are considered, so the
method is not purely geometrical. It has the advantage of having a low computational cost and is good enough for our
purposes.

finder = dc.dock.binding_pocket.ConvexHullPocketFinder()
pockets = finder.find_pockets('3cyx.pdb')
len(pockets) # number of identified pockets

Pose generation is quite complex. Luckily, using DeepChem's pose generator will install the AutoDock Vina engine under
the hood, allowing us to get up and running generating poses quickly.

vpg = dc.dock.pose_generation.VinaPoseGenerator()

We could specify a pose scoring function from deepchem.dock.pose_scoring , which includes things like repulsive and
hydrophobic interactions and hydrogen bonding. Vina will take care of this, so instead we'll allow Vina to compute scores
for poses.

!mkdir -p vina_test

%%time
complexes, scores = vpg.generate_poses(molecular_complex=('3cyx.pdb', 'ligand_3cyx.pdb'), # protein-ligand files for
out_dir='vina_test',
generate_scores=True
)

CPU times: user 41min 4s, sys: 21.9 s, total: 41min 26s
Wall time: 28min 32s
/usr/local/lib/python3.10/site-packages/vina/vina.py:260: DeprecationWarning: `np.int` is a deprecated alias for
the builtin `int`. To silence this warning, use `int` by itself. Doing this will not modify any behavior and is
safe. When replacing `np.int`, you may wish to use e.g. `np.int64` or `np.int32` to specify the precision. If yo
u wish to review your current use, check the release note link for additional information.
Deprecated in NumPy 1.20; for more details and guidance: https://numpy.org/devdocs/release/1.20.0-notes.html#dep
recations
self._voxels = np.ceil(np.array(box_size) / self._spacing).astype(np.int)

We used the default value for num_modes when generating poses, so Vina will return the 9 lowest energy poses it found
in units of kcal/mol .

scores

[-9.484, -9.405, -9.195, -9.151, -8.9, -8.696, -8.687, -8.633, -8.557]

Can we view the complex with both protein and ligand? Yes, but we'll need to combine the molecules into a single RDkit
molecule.

complex_mol = Chem.CombineMols(complexes[0][0], complexes[0][1])

Let's now visualize our complex. We can see that the ligand slots into a pocket of the protein.

v = nglview.show_rdkit(complex_mol)
display(v)

NGLWidget()

Now that we understand each piece of the process, we can put it all together using DeepChem's Docker class. Docker
creates a generator that yields tuples of posed complexes and docking scores.

docker = dc.dock.docking.Docker(pose_generator=vpg)
posed_complex, score = next(docker.dock(molecular_complex=('3cyx.pdb', 'ligand_3cyx.pdb'),
use_pose_generator_scores=True))

Modeling Binding Affinity

Docking is a useful, albeit coarse-grained tool for predicting protein-ligand binding affinities. However, it takes some
time, especially for large-scale virtual screenings where we might be considering different protein targets and
thousands of potential ligands. We might naturally ask then, can we train a machine learning model to predict docking
scores? Let's try and find out!
We'll show how to download the PDBbind dataset. We can use the loader in MoleculeNet to get the 4852 protein-ligand
complexes from the "refined" set or the entire "general" set in PDBbind. For simplicity, we'll stick with the ~100
complexes we've already processed to train our models.

Next, we'll need a way to transform our protein-ligand complexes into representations which can be used by learning
algorithms. Ideally, we'd have neural protein-ligand complex fingerprints, but DeepChem doesn't yet have a good
learned fingerprint of this sort. We do however have well-tuned manual featurizers that can help us with our challenge
here.

We'll make use of two types of fingerprints in the rest of the tutorial, the CircularFingerprint and
ContactCircularFingerprint . DeepChem also has voxelizers and grid descriptors that convert a 3D volume
containing an arragment of atoms into a fingerprint. These featurizers are really useful for understanding protein-ligand
complexes since they allow us to translate complexes into vectors that can be passed into a simple machine learning
algorithm. First, we'll create circular fingerprints. These convert small molecules into a vector of fragments.

pdbids = raw_dataset['pdb_id'].values
ligand_smiles = raw_dataset['smiles'].values

%%time
for (pdbid, ligand) in zip(pdbids, ligand_smiles):
fixer = PDBFixer(url='https://files.rcsb.org/download/%s.pdb' % (pdbid))
PDBFile.writeFile(fixer.topology, fixer.positions, open('%s.pdb' % (pdbid), 'w'))

p, m = None, None
# skip pdb fixing for speed
try:
p, m = prepare_inputs('%s.pdb' % (pdbid), ligand, replace_nonstandard_residues=False,
remove_heterogens=False, remove_water=False,
add_hydrogens=False)
except:
print('%s failed sanitization' % (pdbid))

if p and m: # protein and molecule are readable by RDKit

Chem.rdmolfiles.MolToPDBFile(p, '%s.pdb' % (pdbid))
Chem.rdmolfiles.MolToPDBFile(m, 'ligand_%s.pdb' % (pdbid))

<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:11:45] UFFTYPER: Unrecognized atom type: S_5+4 (7)
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
3cyx failed sanitization
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:12:02] UFFTYPER: Warning: hybridization set to SP3 for atom 17
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:12:04] UFFTYPER: Warning: hybridization set to SP3 for atom 6
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:12:06] UFFTYPER: Warning: hybridization set to SP3 for atom 1
[15:12:06] UFFTYPER: Unrecognized atom type: S_5+4 (21)
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:12:23] UFFTYPER: Warning: hybridization set to SP3 for atom 20
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:12:31] UFFTYPER: Warning: hybridization set to SP3 for atom 19
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:12:35] UFFTYPER: Warning: hybridization set to SP3 for atom 29
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:13:03] UFFTYPER: Unrecognized atom type: S_5+4 (39)
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:13:37] UFFTYPER: Warning: hybridization set to SP3 for atom 33
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:14:01] UFFTYPER: Unrecognized atom type: S_5+4 (11)
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:14:02] UFFTYPER: Unrecognized atom type: S_5+4 (47)
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:14:14] UFFTYPER: Unrecognized atom type: S_5+4 (1)
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:14:27] UFFTYPER: Warning: hybridization set to SP3 for atom 6
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:14:33] UFFTYPER: Unrecognized atom type: S_5+4 (47)
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:14:43] UFFTYPER: Unrecognized atom type: S_5+4 (28)
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:14:55] UFFTYPER: Warning: hybridization set to SP3 for atom 17
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:14:57] UFFTYPER: Warning: hybridization set to SP3 for atom 6
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:15:08] Explicit valence for atom # 388 O, 3, is greater than permitted
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:15:15] UFFTYPER: Warning: hybridization set to SP3 for atom 9
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:15:19] UFFTYPER: Unrecognized atom type: S_5+4 (6)
3utu failed sanitization
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:15:29] UFFTYPER: Unrecognized atom type: S_5+4 (1)
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:15:39] UFFTYPER: Unrecognized atom type: S_5+4 (19)
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:15:43] UFFTYPER: Unrecognized atom type: S_5+4 (21)
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:15:57] UFFTYPER: Unrecognized atom type: S_5+4 (9)
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:16:01] UFFTYPER: Warning: hybridization set to SP3 for atom 18
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:16:21] UFFTYPER: Warning: hybridization set to SP3 for atom 17
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:16:42] UFFTYPER: Warning: hybridization set to SP3 for atom 10
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:17:19] UFFTYPER: Unrecognized atom type: S_5+4 (13)
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:17:25] UFFTYPER: Unrecognized atom type: S_5+4 (10)
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:17:27] UFFTYPER: Unrecognized atom type: S_5+4 (6)
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:17:28] UFFTYPER: Warning: hybridization set to SP3 for atom 11
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:17:46] UFFTYPER: Unrecognized atom type: S_5+4 (8)
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:17:58] UFFTYPER: Unrecognized atom type: S_5+4 (4)
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:18:02] UFFTYPER: Unrecognized atom type: S_5+4 (9)
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:18:15] UFFTYPER: Unrecognized atom type: S_5+4 (1)
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:18:32] UFFTYPER: Unrecognized atom type: S_5+4 (23)
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:18:35] UFFTYPER: Unrecognized atom type: S_5+4 (22)
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:18:42] UFFTYPER: Warning: hybridization set to SP3 for atom 8
[15:18:42] UFFTYPER: Warning: hybridization set to SP3 for atom 24
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:19:01] UFFTYPER: Warning: hybridization set to SP3 for atom 16
[15:19:01] UFFTYPER: Unrecognized atom type: S_5+4 (20)
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:19:02] UFFTYPER: Unrecognized atom type: S_5+4 (6)
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:19:05] UFFTYPER: Unrecognized atom type: S_5+4 (6)
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
1hfs failed sanitization
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:19:22] UFFTYPER: Warning: hybridization set to SP3 for atom 20
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:19:41] Explicit valence for atom # 1800 C, 5, is greater than permitted
[15:19:41] UFFTYPER: Unrecognized atom type: S_5+4 (11)
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:19:42] UFFTYPER: Warning: hybridization set to SP3 for atom 11
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:19:57] UFFTYPER: Warning: hybridization set to SP3 for atom 9
[15:19:57] UFFTYPER: Warning: hybridization set to SP3 for atom 23
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
[15:19:59] UFFTYPER: Warning: hybridization set to SP3 for atom 8
[15:19:59] UFFTYPER: Warning: hybridization set to SP3 for atom 12
[15:19:59] UFFTYPER: Warning: hybridization set to SP3 for atom 34
[15:19:59] UFFTYPER: Warning: hybridization set to SP3 for atom 41
<timed exec>:8: DeprecationWarning: Call to deprecated function prepare_inputs. Please use the corresponding fun
ction in deepchem.utils.docking_utils.
CPU times: user 4min 9s, sys: 3.31 s, total: 4min 12s
Wall time: 8min 19s

proteins = [f for f in os.listdir('.') if len(f) == 8 and f.endswith('.pdb')]

ligands = [f for f in os.listdir('.') if f.startswith('ligand') and f.endswith('.pdb')]

We'll do some clean up to make sure we have a valid ligand file for every valid protein. The lines here will compare the
PDB IDs between the ligand and protein files and remove any proteins that don't have corresponding ligands.

# Handle failed sanitizations

failures = set([f[:-4] for f in proteins]) - set([f[7:-4] for f in ligands])
for pdbid in failures:
proteins.remove(pdbid + '.pdb')
len(proteins), len(ligands)

(190, 190)

pdbids = [f[:-4] for f in proteins]

small_dataset = raw_dataset[raw_dataset['pdb_id'].isin(pdbids)]
labels = small_dataset.label

fp_featurizer = dc.feat.CircularFingerprint(size=2048)

features = fp_featurizer.featurize([Chem.MolFromPDBFile(l) for l in ligands])

dataset = dc.data.NumpyDataset(X=features, y=labels, ids=pdbids)

train_dataset, test_dataset = dc.splits.RandomSplitter().train_test_split(dataset, seed=42)

The convenience loader dc.molnet.load_pdbbind will take care of downloading and featurizing the pdbbind dataset
under the hood for us. This will take quite a bit of time and compute, so the code to do it is commented out. Uncomment
it and grab a cup of coffee if you'd like to featurize all of PDBbind's refined set. Otherwise, you can continue with the
small dataset we constructed above.

# # Uncomment to featurize all of PDBBind's "refined" set

# pdbbind_tasks, (train_dataset, valid_dataset, test_dataset), transformers = dc.molnet.load_pdbbind(
# featurizer=fp_featurizer, set_name="refined", reload=True,
# data_dir='pdbbind_data', save_dir='pdbbind_data')

Now, we're ready to do some learning!

To fit a deepchem model, first we instantiate one of the provided (or user-written) model classes. In this case, we have a
created a convenience class to wrap around any ML model available in Sci-Kit Learn that can in turn be used to
interoperate with deepchem. To instantiate an SklearnModel , you will need (a) task_types, (b) model_params, another
dict as illustrated below, and (c) a model_instance defining the type of model you would like to fit, in this case a
RandomForestRegressor .

from sklearn.ensemble import RandomForestRegressor

from deepchem.utils.evaluate import Evaluator

import pandas as pd

seed = 42 # Set a random seed to get stable results

sklearn_model = RandomForestRegressor(n_estimators=100, max_features='sqrt')
sklearn_model.random_state = seed
model = dc.models.SklearnModel(sklearn_model)
model.fit(train_dataset)

Note that the R 2

value for the test set indicates that the model isn't producing meaningful outputs. It turns out that predicting binding
affinities is hard. This tutorial isn't meant to show how to create a state-of-the-art model for predicting binding affinities,
but it gives you the tools to generate your own datasets with molecular docking, featurize complexes, and train models.

# use Pearson correlation so metrics are > 0

metric = dc.metrics.Metric(dc.metrics.pearson_r2_score)

evaluator = Evaluator(model, train_dataset, [])

train_r2score = evaluator.compute_model_performance([metric])
print("RF Train set R^2 %f" % (train_r2score["pearson_r2_score"]))

evaluator = Evaluator(model, test_dataset, [])

test_r2score = evaluator.compute_model_performance([metric])
print("RF Test set R^2 %f" % (test_r2score["pearson_r2_score"]))

RF Train set R^2 0.888697

RF Test set R^2 0.007797

We're using a very small dataset and an overly simplistic representation, so it's no surprise that the test set
performance is quite bad.

# Compare predicted and true values

list(zip(model.predict(train_dataset), train_dataset.y))[:5]

[(6.862549999999994, 7.4),
(6.616400000000008, 6.85),
(4.852004999999995, 3.4),
(6.43060000000001, 6.72),
(8.66322999999999, 11.06)]

list(zip(model.predict(test_dataset), test_dataset.y))[:5]
[(5.960549999999999, 4.21),
(6.051305714285715, 8.7),
(5.799900000000003, 6.39),
(6.433881666666665, 4.94),
(6.7465399999999995, 9.21)]

The protein-ligand complex view.

In the previous section, we featurized only the ligand. This time, let's see if we can do something sensible with our
protein-ligand fingerprints that make use of our structural information. To start with, we need to re-featurize the dataset
but using the contact fingerprint this time.

fp_featurizer = dc.feat.ContactCircularFingerprint(size=2048)

features = fp_featurizer.featurize(zip(ligands, proteins))

dataset = dc.data.NumpyDataset(X=features, y=labels, ids=pdbids)
train_dataset, test_dataset = dc.splits.RandomSplitter().train_test_split(dataset, seed=42)

[15:21:40] Explicit valence for atom # 3 C, 5, is greater than permitted

Mol [H]OC([H])([H])[C@]1([H])O[C@@]2([H])SC([H])([H])(N([H])C([H])([H])C([H])([H])[H])N([H])[C@@]2([H])[C@@]([H]
)(O[H])[C@]1([H])O[H] failed sanitization
[15:21:47] Explicit valence for atom # 214 O, 3, is greater than permitted
Mol CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CC2=CN
C3=C2C=CC=C3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H
]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2
CCCN2C(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=
O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)
NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O
)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3CCCN
3C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[
C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)C(
=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@
H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=
O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N2)CSSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@
H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)NCC(=O)N[C@@H](CC
2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](C(=O)N[C@@H](CC2=CNC=N2)C(=O)N[C@H](C(=O)N[C@@H](CC2=CC=CC=C
2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CNC3=C2C=CC
=C3)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@
H](CCC(N)=O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N2C3C(=O)O32)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)NC(=O)CNC
(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC1=O.CC[C@H](C)[C@H](
NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@]12C(CC(=O)O)C13C(C)[C@H](
N)C(=O)N32)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H]
(CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(=N)N)C(
=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C
)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CC=C(O)C=C2
)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[
C@@H](CC(N)=O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=
O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](
CCCCN)C(=O)N[C@@H](CC2=CNC=N2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H]2CCCN(C(=N)N)C(C(=O
)O)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=
O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C
@H](C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@H](C(=O)N[C@@H](CC3=CNC=N3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=
O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC3=CNC4=C3C=CC=C4)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@
@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](
CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)
C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)
N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@H](C(=O)N[C@@H](CC3=CNC=N3)C(=O)N3CCC[C@H]
3C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](
CCCNC(=N)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCC
N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]
(CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)
N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@]34C(=O)O3C4C3=CC=C(O)C=C3)[C@@H](C)O)C(=O)N[C@@H
](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C
@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]
(C)C(=O)NCC(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H]
(C(=O)NCC(=O)N[C@@H](CC3=CNC4=C3C=CC=C4)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)
N[C@H](C=O)CCC(=O)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@
H](C)CC)[C@@H](C)CC)NC(=O)[C@H](CC3=CC=C(O)C=C3)NC2=O)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)O)NC(=O)[C@H](CC2=CN
C=N2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CNC
3=C2C=CC=C3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C
)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC1=O)C(C)C.CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O
)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@
H](CO)CC1CCC(OS(O)(O)O)CC1.CO[C@H]1CC[C@H](S(O)(O)N[C@@H](C[C@@H](O)NC[C@H]2CC[C@H](CN)CC2)C(O)N2CCC[C@H]2[C@H](
O)NCC2CCC(C(N)N)CC2)CC1Cl.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.[NaH].[NaH] failed sanitization
[15:21:58] Explicit valence for atom # 9 C, 5, is greater than permitted
Mol [H]O[C@@]1([H])[C@@]([H])(O[H])[C@@]2([H])N([C@@]([H])(O[H])[C@]1([H])O[H])C([H])([H])(N([H])C([H])([H])C([H
])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])OC2([H])[H] failed sanitization
[15:22:27] Explicit valence for atom # 5358 O, 3, is greater than permitted
Mol CC(O)O.CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]1CC(O)=OO=C([C@H](CCCCN)NC(=
O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C
@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@H](C)N
C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@
@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC2=CC=
C(O)C=C2)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)
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O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.OCCO.OC[C@H]1NC(
NO)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1NC(NO)[C@H](O)[C@@H](O)[C@@H]1O.[CaH2].[CaH2].[CaH2] failed sanitization
[15:23:08] Explicit valence for atom # 4247 O, 3, is greater than permitted
Mol CC(C)C(O)N[C@H]1C2NC(CCC3CCCCC3)CN2[C@H](CO)[C@@H](O)[C@@H]1O.CC(C)C(O)N[C@H]1C2N[C@@H](CCC3CCCCC3)CN2[C@H](
CO)[C@@H](O)[C@@H]1O.CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=
O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)N
C(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](
CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O
)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC
(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[
C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)NC(=O)[C@
H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[
C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC
(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O
)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](
CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H
](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)
C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O
)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)
NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(C)
C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[
C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C
)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)
NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)N
C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N
)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@H]
(CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](
CO)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CC
CCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O
)O)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O
)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](C)NC(=O)[C@H](CCC
CN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C
C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CO)NC
(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC=N1)NC
(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)
NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)
NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(
=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCCN)NC
(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)CNC(=
O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC
=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=C
C=C(O)C=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H](NC(=O)
[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CC=C(O)C
=C1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)
[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C
C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=C
1C=CC=C2)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[
C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](
NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H
]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](C
)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@
@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H
](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C
C=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCNC(=N
)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC=N1
)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](
CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CC=
C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](
NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)
[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC=
N1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC
(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCNC(=N)
N)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O
)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(
=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H
](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@
H](CCC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@
H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)N
C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC1=CC=C(O)C=C1)
NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)
[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C
)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1
=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]
(CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=C1
C=CC=C2)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[
C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](
NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C
@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)N
C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(
=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C
@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(
=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@
H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O
)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O
)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@
H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H
](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C
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](CCC(N)=O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CNC(=O)[C
@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)
NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)
[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C
@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC
(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C
C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(
=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C
@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC
(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=
O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)O)NC(=
O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C
C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C
@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](
CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)
[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H
]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN
1C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C
)CC)[C@@H](C)O)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@
H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)
[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C
@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C
@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@
H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
)C(C)C)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)O)[
C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@
@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(=O)O.Cl.Cl.Cl.Cl.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O failed sanitization
[15:23:10] Explicit valence for atom # 2174 O, 3, is greater than permitted
Mol CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N1O2C(=O)[C@]12C.CC[C@H](C)[C@H](NC(=O)CNC(=O
)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)
NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[
C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCC
N1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCC
N1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@
H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@
H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@
H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCN
C(=N)N)NC(=O)[C@H](CC1=CNC=N1)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=
O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC(N)=O)NC(=O)
[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(
=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)CC)[C@@H](C)C
C)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[
C@@H](CC1=CNC=N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=
O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]
(CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC
(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N
[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@
@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O
)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]
(CCSC)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N
[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](
CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@
H](CC1=CNC=N1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](
C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C
)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(=O)O)
C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C
(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N
[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C
2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC1=CC
=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](
CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[
C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CCCCN)C
(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@
H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC
(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H
](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N
[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@]1(C)OC1=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)
O)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)C(C)C)[C@@H](C)O
)C(C)C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC.CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](
NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(
=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O
)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)
CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)
[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C
@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@H](C(=O)N
[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C=O)CCCCN)C(C)C.CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)N1C3CCCCC3C3C4C
(C(O)N[C@@H]4O)C4C5CCCCC5N2C4C31.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.OS(O)(O)O failed sanitization
[15:23:15] Explicit valence for atom # 1823 O, 4, is greater than permitted
Mol CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CSSC[C@@
H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O
)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=
O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]
(CC3=CC=C(O)C=C3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC
3=CC=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N
[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(
=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC3=CNC=N
3)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN
)C(=O)N[C@@H](CC3=CNC=N3)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@H](C(=O
)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](
CC3=CC=CC=C3)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(
=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC3
=CC=CC=C3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N3CCC[C
@H]3C(=O)N[C@@H](C)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@@H]3CCCN3C(=O)CN
C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H
](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@
@H](CC4=CC=CC=C4)C(=O)N[C@H](C=O)CSSC[C@H](N)C(=O)N[C@H](C=O)CO)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)N[C
@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC4=CC=C(O)C=C4)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C
(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N3)[C@@H](
C)CC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC
(=O)O)C(N)=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N
[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CNC4=C3C=CC=C4)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](
C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(
=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H
](C(=O)N[C@@H](CC3=CNC=N3)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC
(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC
SC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@H
](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H]3CSSC[C@@H](C(=O)
N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC4=CC=C(O)C=C4)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C
CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C
@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC5=CC=C(O)C=C5)C(=O)NCC(=O)N[C@H](C(=
O)N[C@@H](CC5=CC=C(O)C=C5)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC5
=CC=CC=C5)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC5=CNC6=C5C=CC=C6)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)
O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C5=O6N7CC8O=C9%10%11[N+]%12%13O%14=C(O)C%14%129%15C%109(NC(=O)[C@H](CC
CCN)NC(=O)[C@]%10(CCSC)N5N%10C76=N)[C@@](C)(O)C8%139%11%15)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)N
C(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC5=CNC6=C5C=CC=C6)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C
@@H](C)CC)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC5=CC=C(O)C=C5)N
C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CCCNC(=N)N)NC(=
O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC5=CNC=N5)NC(=O)[C@@H]5CCCN5C(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)
[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC4=O)[C@@H](C)O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CCSC)NC(=O)[C@H]
(CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]
(CC4=CC=CC=C4)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC3=O)C(C)C)C(C)
C)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C
)O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C)NC(=O)[C@H
](CC3=CNC=N3)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O
)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@
H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC2=O)[C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC
(=O)O)NC(=O)[C@H](CCCCN)NC1=O)C(C)C.N=C(N)NCCCCC(=O)O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.OC1CCCCN1C1CCC(N[C@@H](O)[C@H]2CN(CC(F)F)C[C@@H]
2[C@@H](O)N[C@H]2CC[C@@H](Cl)CN2)[C@@H](F)C1.[CaH2].[NaH] failed sanitization
[15:23:56] Explicit valence for atom # 6175 O, 3, is greater than permitted
Mol Br.Br.Br.Br.Br.Br.Br.Br.Br.CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)[
C@H](CC1=CNC2=C1C=CC=C2)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@
H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@
H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C
C1=CNC=N1)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O
)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@H](CC(N)=O)
NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)
C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C
@H](CC1=CNC=N1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(
=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[
C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1
C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C
@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](
CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=
C1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N
C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@
H](CCC(N)=O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)
C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)
[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC
C(=O)O)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C
CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C
@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@
H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=
O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O
)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@
H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](
CCC(=O)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[
C@H](CCC(=O)O)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C
@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC
(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)CC)[C@@H]
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[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCC
N2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H]
(CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](C(C)C)NC(
=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@
H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@
H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC2CN2)NC(=O)CNC(=O)[C@H](C
C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C
C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C
C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)NC1=O)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[
C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C
(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@
H](C)CC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)O)
[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(C)C)[
C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)
O)C(C)C)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(C)C)[C@@H
](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O)C(C)C.CC[C@H](C)[C@
H](NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O
)[C@@H](N)CC(C)C)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC1=CC
=C(O)C=C1)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O.Cl.Cl.Cl.Cl.Cl.Cl.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCC
O.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.
OC[C@H]1C[C@@H]2[C@@H](O)[C@@H](O)[C@@]1(O)CN2CC1CCCCC1.OC[C@H]1C[C@@H]2[C@@H](O)[C@@H](O)[C@@]1(O)CN2CC1CCCCC1
failed sanitization
[15:24:08] Explicit valence for atom # 1064 O, 3, is greater than permitted
Mol CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](
NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)
[C@H](CO)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@
H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H](NC(=O)
[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](
NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[
C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)
NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC
(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O
)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](
CC1=CNC=N1)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C
)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O
)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(
C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](
CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC
(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H
](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)
[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)
NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@
@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)
C)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)C
C)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C
)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C
(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CNC=N1)C1=OO1.CC[C@H](C)[C@H](NC(=O)CNC
(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC
(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC=
N1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=
O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)
NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@
H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[
C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)N
C(=O)[C@@H](NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(N)
=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](
C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H](NC(=O
)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[
C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C
CCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C
)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O
)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H
](CC(=O)O)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H
](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O
)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O
)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@
@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)[C@
@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)C
C)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N
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]1(O)C[C@@H](CC[C@H](O)NC2CCCCC2)[C@@H](O)[C@H](O)C1.OC(O)[C@]1(O)C[C@@H](CC[C@H](O)NC2CCCCC2)[C@@H](O)[C@H](O)C
1.OC(O)[C@]1(O)C[C@@H](CC[C@H](O)NC2CCCCC2)[C@@H](O)[C@H](O)C1.OC(O)[C@]1(O)C[C@@H](CC[C@H](O)NC2CCCCC2)[C@@H](O
)[C@H](O)C1.OC(O)[C@]1(O)C[C@@H](CC[C@H](O)NC2CCCCC2)[C@@H](O)[C@H](O)C1.OC(O)[C@]1(O)C[C@@H](CC[C@H](O)NC2CCCCC
2)[C@@H](O)[C@H](O)C1 failed sanitization
[15:24:10] Explicit valence for atom # 11 C, 5, is greater than permitted
Mol [H]O[C@]1([H])C([H])([H])C([H])([H])N2[C@@]1([H])[C@@]([H])(C(F)(F)F)OC2([H])([H])N([H])[C@]1([H])C([H])([H]
)C([H])([H])[C@@]([H])(C([H])([H])N([H])[H])[C@@]([H])(Cl)[C@@]1([H])C([H])([H])[H] failed sanitization
[15:24:41] Explicit valence for atom # 148 O, 3, is greater than permitted
Mol CC[C@@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]
(CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]
(CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](C
C2=CC=C(O)C=C2)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](
CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC
(=O)[C@H](CCC2=OO2)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[
C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[
C@H](CCSC)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC
(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(
=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C
@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[
C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCSC)N
C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H]
2CC(O)=ON2C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC2=CC=C(O)C=
C2)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C
)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@H](CS)
NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@
H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CNC(=O
)[C@H](CCC(=O)O)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=
O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC2O=C2O)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[
C@H](CC2=ON2)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CC2
=CC=C(O)C=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N
C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](N)CCCCN)[C@@H](C)O)C(C)C)C(C)C)C(C)C
)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)O)[C@@H](C)CC)C
(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](
C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)CCC(=O)ONCCCC[C@@H](C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H]
(C)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(
=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](
C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@
H]2CSSC[C@@H](C=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CC=C(O)C=C3)
NC(=O)[C@H](CC3=CNC4=C3C=CC=C4)NC(=O)[C@H](CC3=CNC4=C3C=CC=C4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](
CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=
O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)
C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[
C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3
C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CNC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)CNC(=O)[C@H
](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)
C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC2=O)[C@@H](C)CC)[C@@H](C)O)NC(
=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN
C(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C
@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C
O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(
=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCC
N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC1=O.CC[C@H](C)[C@@H]1NC(=O)CNC
(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[
C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@
H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@
H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)N
C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(O)C=C
2)NC(=O)[C@H](C)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H
](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H]
(CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC2=CC=CC=C2)N
C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(
=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CCSC)N
C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H
](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC
=CC=C2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=
O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O
)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O
)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CNC(=
O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC
(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(
=O)[C@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C
@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O
)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[
C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O
)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](NC(
=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H]2CC(O)=OO=C([C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H
](C)NC(=O)CNC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C
@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@H](CCCCN)NC(=O)[C@H]
(CC3=CC=CC=C3)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC
C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H
](CC3=CC=C(O)C=C3)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC
(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)N
C(=O)[C@H](CC3=CNC=N3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCSC)
NC(=O)[C@@H](NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C
)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC
(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)C3CC
3CN)[C@@H](C)O)[C@@H](C)CC)C(C)C)N2)[C@@H](C)O)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H]
(C)CC)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C2CC(O)=O2)[
C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O)[C@@H
](C)O)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)CC)CSSC[C@@H](C=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H
](CC(=O)O)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](
CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]
(CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C
)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)N
C(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O
)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O.CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C
@H](CC2=CC=C(O)C=C2)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C
C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(
=O)O)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC
(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[
C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=
O)[C@H](C)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCC
N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=
O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC2=NN2)NC(=O)[C@@H](NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[
C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)N
C(=O)[C@H](CCSC)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CCSC)NC(=O)[
C@H](CCCCN)NC(=O)[C@H]2CC(O)=O3N2C3(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](C
CCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC
=C2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O
)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H
]([C@@H](C)O)N2C(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C
CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)CNC(
=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CN
C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC
(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[
C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=
O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)
[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)
O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC3=CNC4=C3C=CC=C4)NC(=O)[C@@H](NC
(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O
)[C@H](C)NC(=O)CNC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](NC(
=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@H](CCCCN)NC(=O)
[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](NC(
=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CS
)NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@H](CCCNC(=N)N)NC(=
O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H
](CCC(=O)O)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@H](CC(N)=O)NC(=O)C(CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@
H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H
](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@]3
(N)CC3CCN)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@
H](C)CC)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(C)C
)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)CC2C(N)=O)C2CC(=O)O2)[C@@H](C)CC)[
C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C)[C@@H
](C)O)[C@@H](C)CC)CSSC[C@@H](C=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C
C2=CC=C(O)C=C2)NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)
=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(
C)C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC
(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)
[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCCN)NC(
=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O.C[C@@H]1ONC(O)[C@@H]1C[C@H](N)C(O)O.C[C@@H]1ONC(O)[C@@H
]1C[C@H](N)C(O)O.C[C@H]1ONC(O)[C@@H]1C[C@H](N)C(O)O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.[Zn].[Zn].[Zn].[Zn].[Zn] failed sanitization
[15:24:46] Explicit valence for atom # 282 O, 3, is greater than permitted
Mol CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O
)[C@H](CCSC)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C
@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)N
C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@
H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O
)[C@H](CCSC)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]
(CO)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)
[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC1
=CC=C(O)C=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H]
(CO)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CNC
(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H]
(CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C
)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H
]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C
@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1
)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1
=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC
(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[
C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)N
C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](
CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=
O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)
NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[
C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O
)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)
NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC(
C)C)NC(=O)[C@@H](NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)
CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@
@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CNC(=O)[C@H](C
C2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)N
C(=O)[C@H](CC2=CNC=N2)NC(=O)[C@@H](NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)
[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=
O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)
O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H]
(CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C
CCNC(=N)N)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](
CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C
=C2)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(N)=O)NC
(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)
[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)CNC(=O)[
C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=
O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN
2C(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(
=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)
[C@H](CC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]
(CC(=O)N[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)O)NC(=O)[C@H](CC3=CNC4=C3C=CC=C4)NC(=O)[C@@H](NC(=O)CNC(=O)[
C@H](CO)NC(=O)[C@H](CC3=CNC4=C3C=CC=C4)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(
=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)
[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC3=ON3)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=
O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)
NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@H](CO)NC(=O)[
C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)
CNC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H
](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CO)C(C)C)[C@@H]
(C)O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@
@H](CCC(N)=O)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C
@@H](CCC(N)=O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N3CCC[C@H]3C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)NC
C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC3=CNC4=C3C=CC=C4)C(=O)N[C@@H](CC(N)=O)C(=
O)N3CCC[C@H]3C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C
O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N2)[C@@H](C)CC)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C)[C@@H](
C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@
@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C
C(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC2=OO2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O
)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC2=CNC=N2)C(=O)N1)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC
)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)
C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)
O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](
CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)
[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN1NC1=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@
@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC
(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=
O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)N
C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)[C@@H](
C)CC)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](C
C(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(
=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@]1([C@@H](C)O)OC1=O)C(C)C)C(=
O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]
(C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H
](CC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H](CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)O)C(=O)NCC(=O)N[C@H](C(=O
)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]
(CC1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C
O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N1CCC[C@H]1C(=O)N[C@
@H](CCC(=O)O)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC1=C
NC=N1)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C
C1=CC=CC=C1)C(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C
)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=
CC=C(O)C=C1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[
C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C
@@H](CCSC)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](C)C(
=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(N)=O)C(
=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[
C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)[C
@@H](C)CC.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.OC1CC[C@H]2C
(CCC[C@@H]2NCCCCCCCCCCCCN[C@H]2CCCC3N[C@H](O)CCC32)N1 failed sanitization
[15:25:02] Explicit valence for atom # 8 C, 5, is greater than permitted
Mol CC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=
O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C=O)CC1=CC=CC=C1)[C@@H](C)O)C(C)C)[C@@H](C)O.CC(C)
C[C@H](N)C(=O)N[C@H](C=O)CO.CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(
=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1C2=OO21)NC
(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C
)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](
C)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)N
C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC
(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC
(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(
=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(C
)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]
(NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N
C(=O)[C@@H](N)CCSC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[
C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C
C(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C
(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)
N[C@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)
C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=
O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N
[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO
)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C
@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H
](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=
O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C
CCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O
)O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@
@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@
@H](CC1=CC=CC=C1)C(=O)N[C@H](C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[
C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C
CCNC(=N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C
)C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(
=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C
@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[
C@@H](C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H](C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC
(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC
(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CCC(
=O)O)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@
@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@
H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C
@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](
CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=
O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=C(O)C=
C1)C(=O)N[C@]1(CC2=CC=CC=C2)OC1=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](
C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)C
(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(C)C.CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(
=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C
C1=CNC=N1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC
(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@
H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[
C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1C
CCN1C(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)
NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@]1(CCCNC(=N)N)NC23=O45N(CCC[C@H](N)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CCCNC(
=N)N)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)C
C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C
@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C
(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@H]2CCCCN)C4(N)=N315)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)
O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC
CCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C
C1=CC=CC=C1)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)
N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N
CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C=O)CCSC)C(C)C)[C@@H](C)O)[C@@H](C)C
C.NC1N[C@@H](O)C2C[C@H](N)CC[C@@H]2N1.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Zn] failed sanitization
[15:25:11] Explicit valence for atom # 1849 O, 3, is greater than permitted
Mol CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CSSC[C@@
H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O
)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=
O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]
(CC3=CC=C(O)C=C3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC
3=CC=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N
[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(
=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC3=CNC=N
3)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN
)C(=O)N[C@@H](CC3=CNC=N3)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@H](C(=O
)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](
CC3=CC=CC=C3)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(
=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC3
=CC=CC=C3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N3CCC[C
@H]3C(=O)N[C@@H](C)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@@H]3CCCN3C(=O)CN
C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]4CSSC[C@@H]5NC(=O)[C
@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)
[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCN)CSSC[C@H](NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC
5=O)C(=O)N[C@@H](CC5=CNC=N5)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)
=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N4)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC
(=O)N[C@@H](CC4=CC=C(O)C=C4)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O
)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N3)[C@@H](C)CC)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCC
CN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@
@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N
)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CNC4=C3C=CC=C4)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=
O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](
C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C
(=O)N[C@H](C(=O)N[C@@H](CC3=CNC=N3)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[
C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N
[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC3=CC=C(O)C=C3)C
(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H]3CSSC[C@
@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC4=CC=C(O)C=C4)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)
N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@@H](C
)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC5=CC=C(O)C=C5)C(=O)NCC(=O)N
[C@H](C(=O)N[C@@H](CC5=CC=C(O)C=C5)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[
C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC5=CNC6=C5C=CC=C6)C(=O)N[C@H](C(=O)N[C@@
H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@]5([C@@H](C)O)C
6=OO65)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC5=CN
C6=C5C=CC=C6)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](
C(C)C)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC5=CC=C(O)C=C5)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H
](CCCCN)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC5
=CNC=N5)NC(=O)[C@@H]5CCCN5C(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC4=O)[C@@
H](C)O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O
)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C
@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC3=O)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)[C@@H](C)O
)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)[C@@H](C)
CC)C(C)C)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]
([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@H](CC3=CC=CC=C3)NC(=
O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)C
NC2=O)[C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC1=O)C(C)C.C[N+](C)(C)CCCN1
C(O)[C@@H]2[C@H](C1O)[C@H](C1CO[C@@H]([C@H]3CCC(Cl)S3)N1)N1CCC[C@@H]21.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.[NaH].[NaH] failed sanitization
[15:25:21] Explicit valence for atom # 681 O, 3, is greater than permitted
Mol CCC1C[C@@H]2CC3NC4CC(Cl)CCC4C(N)C3[C@H](C1)C2.CCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](
CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(
=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@
H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=
O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O
)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@
H](CCCNC(=N)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)
NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](
CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N
)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]
(CC(C)C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N
)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCO)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(
=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N
C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)N
C(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)
[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC
(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@
H](NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)
[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@
H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC
(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2
=CNC=N2)NC(=O)[C@@H](NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)
[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C
)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](
CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)
[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=
O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[
C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H
](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC2=
CC=C(O)C=C2)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O
)CNC(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=C(
O)C=C2)NC(=O)[C@@H](NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O
)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO
)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)
C)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)
NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N[C@@H]
3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N[C@H](C)O)NC(=O)[C@H](CC3=CNC4=C3C=CC=C4)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)N
C(=O)[C@H](CC3=CNC4=C3C=CC=C4)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC3C4CN34)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)[C
@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCN3NC3=N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H]
(CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@
H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O
)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@H](CO)NC(=O)[C@H](
CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=
O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(
N)=O)NC(=O)[C@@H](NC(=O)[C@@]34C5C(C)C53N4C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](
C)O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@
H](CCC(N)=O)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@
@H](CCC(N)=O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N3CCC[C@H]3C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)NCC
(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC3=CNC4=C3C=CC=C4)C(=O)N[C@@H](CC(N)=O)C(=O
)N3CCC[C@H]3C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC3CN3C)C(=O)N[C@@H](C3C4C(=O)O43)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C
O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N2)[C@@H](C)CC)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C)[C@@H](
C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@
@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C)C(C)C)C(=O)N[C@H]2CC(N)=ONC(=O)C[C@H](NC(=O)[C@H](CC(C)C)NC2=
O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2OC2=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@
@H]([C@@H](C)CC)C(=O)N[C@@H](CC2=CNC=N2)C(=O)N1)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)[C@@
H](C)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@
H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C
(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[
C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](
CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1O=C1O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCS
C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1C
CC[C@H]1C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@]1(C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)
N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(
N)=O)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](
CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@H](C(=O
)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O
)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CNC=N
2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC3=CC=CC=C3)C(=O
)N[C@@H](CC3=CNC4=C3C=CC=C4)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC
(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C3=OC4567=O89%10N(C(=O)[C@H](C)N
C(=O)[C@H](CC(N)=O)N3)[C@@]8([C@@H](C)O)C9(=O)[N+]%104[C@H]5C6O7)C(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(
=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]
(CC3=CNC=N3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCC(=O)O)NC(=O)[C@
H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC3
=CC=CC=C3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)N
C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC3=CNC4=C3C=CC=C
4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC=
N3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[
C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC
(=O)[C@H](CC3=CNC4=C3C=CC=C4)NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@
@H](C)CC)NC(=O)[C@H](CCCNC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC
C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC3=CC=C(O)C=C
3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3O=C3O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC
(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=CC
=C3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)CNC(=O)[
C@H](CC3=CNC=N3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CC3=CNC4=C3C=CC=C4
)NC(=O)[C@H](C3CC(O)=O3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC3=CNC4=C3C=CC=C4)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(
=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@H](CC(N)=O)
NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3
=CC=C(O)C=C3)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(=O)N[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)O)NC(
=O)CNC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@H](CC
CCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@H](CCSC)NC(=O
)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C2=O)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C
)C2C(O)=O21)C(C)C)C(C)C)[C@@H](C)CC.N.N.N.N.N.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O failed sanitization
[15:25:46] Explicit valence for atom # 4340 O, 4, is greater than permitted
Mol CC1CCCCC1S(O)(O)NC1CC(C2CCC(CN)CC2)SC1C(O)O.CC1CCCCC1S(O)(O)NC1CC(C2CCC(CN)CC2)SC1C(O)O.CC[C@H](C)[C@H](NC(=
O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)
[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC
1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC
NC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=
O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O
)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@
H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCC
N)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC
1=CC=CC=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCC
N1C(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@H](CC1
=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=
O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)
NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(
=O)O)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O
)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N
)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(C)C)C(C)C)C(C)C)C(C)C)
C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@
@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C
CCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H
](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N
[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N
)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C
)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC
(C)C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H
](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@
@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C
)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N
CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O
)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@H](C(=O)N
[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC2=CC=C(O)C=C
2)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=
O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@
H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO
)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(
=O)N[C@@H](C)C(=O)N[C@@H](CC2=CNC=N2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC
CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC
(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC
[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=
CNC3=C2C=CC=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC2=CNC=N2)
C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CNC3=C2C=CC=C3)C(=
O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC2=CC=C(O)C
=C2)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](
C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N
[C@@H](CC2=CNC=N2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C
C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)
N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)
C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H
](CS)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H]
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C2)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=
CNC=N2)C(=O)N[C@@]23C(=O)O24OC34)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)C(C)
C)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@
@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[
C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(C)C)C(C)C)C(C)C)[C@@H](C)O)NC(=O)[C@H
](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCN
C(=N)N)NC1=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O.CC[C@H](C)[C@H]
(NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C
@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H
](CCCCN)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O
)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CC
CN1C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H
](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(
=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H
](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=
O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC
(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]
(CC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(
N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)
[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O
)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@
H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O
)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C
@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C
C(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)
NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(C)C
)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](C
C1=CNC=N1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(
=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[
C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O
)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C
(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@H](C=O)CCC(N)=O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C
@@H](C)O)C(C)C)[C@@H](C)O)C(C)C.CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C
@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=
N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CN
C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C
@H](CC1=CNC=N1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C
S)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[
C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@
H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)N
C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H
](CC1=CNC=N1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)
[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O
)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H]
(C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=
CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC1=CNC=N1)NC(=
O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O
)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC
CN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@
@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=C1C=
CC=C2)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@
H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O)C(
C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC1=CNC2=C1C=C
C=C2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)
N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]
(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C
CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@H](C=O)CCC(N)=O)C(C)C)C(C)C)[
C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O failed sanitization
[15:25:51] Explicit valence for atom # 10 C, 5, is greater than permitted
Mol [H]O[C@@]1([H])[C@]2([H])C([H])([H])[C@@]3([H])N([H])[C@@]([H])(N([H])C([H])([H])[H])N([H])[C@@]3([H])[C@@](
[H])(C([H])([H])C([H])([H])[N+]([H])([H])C([H])([H])C3([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])[C@@]2([H
])N([H])C([H])([H])(N([H])[H])[N+]1([H])[H] failed sanitization
[15:26:01] Explicit valence for atom # 1612 C, 5, is greater than permitted
Mol CCN(CC)C(O)C1CCC(O)C(OC)C1.CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]
(NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC
(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[
C@@H](NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(
=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)
[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCNC(=N)N
)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[
C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)N
C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](
CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O
)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)N
C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@
H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)C(C)C)[C
@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)
CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@
@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](
CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=
O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=
O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C
C(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=C
C=CC=C1)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CO)C(=O)N[
C@@H](C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N
[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC
=N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C
(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO
)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](C(=O)N[C@H](
C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H
]1C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H]
(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N
[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H]
(CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](
C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@
@H](CC1=CNC=N1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C
C1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]
1C(C)CNCCCC234O=C256N3C452C634C5C(C(=O)O)O6O78=C5632[N+]74C18=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](
C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H
](C)CC)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)
[C@@H](C)O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O fai
led sanitization
[15:26:04] Explicit valence for atom # 4 C, 5, is greater than permitted
Mol [H]ON([H])C1([H])([H])N([H])[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] failed
sanitization
[15:26:09] Explicit valence for atom # 4247 O, 3, is greater than permitted
Mol CC(O)N[C@H]1C(NOC(O)NC2CCCCC2)O[C@H](CO)[C@@H](O)[C@@H]1O.CC(O)N[C@H]1C(NOC(O)NC2CCCCC2)O[C@H](CO)[C@@H](O)[
C@@H]1O.CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=C
C=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N
C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[
C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(
=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC
CN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC
(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)N
C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O
)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)
NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C
)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)
[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC
(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H]
(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](
CS)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C
)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]
(CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)
[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H
](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C
C(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC
C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(
=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)
[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H
](CC1=CNC=N1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@
H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(
=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=
O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H
](CC(=O)O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(N)=O)NC(=O)
[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC1
=CC=C(O)C=C1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H](NC
(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C
)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](
NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC1=
CC=C(O)C=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(
=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)
C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@
H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC
(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O
)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@
@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O
)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)
[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=
O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)
NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](C
CCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[
C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)CNC(=O
)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O
)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H]
(CC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C
@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H
](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](
CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=
O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=
O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)
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C=C(O)C=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]
(CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H]
(C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]
(CC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(
=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H]
(CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=
O)O)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=
C1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC
1=CC=C(O)C=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H
](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H
](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](
CC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)CNC(
=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)
NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)
[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(
N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C
@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)N
C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N
)N)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)N
C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)
C=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=
O)O)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(N
)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O
)[C@H](CC1=CNC=N1)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CNC(=O)[C@H](C
C1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H]
(CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)
NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]
1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[
C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC
(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)N
C(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](
NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)
NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(
=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C
@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[
C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C
@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C
@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[
C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)
=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC
(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)
[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)
NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@
H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)
[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[
C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](
NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)
O)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(C)C
)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)CC)C
(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@
H](C)CC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)CC)[C@
@H](C)CC)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)[C@@H
](C)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C)
[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@
@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)
C)[C@@H](C)CC)[C@@H](C)O)C(=O)O.Cl.Cl.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O failed sanitization
[15:26:33] Explicit valence for atom # 5 C, 5, is greater than permitted
Mol CC(C)(C)OC(O)N[C@H]1CCCCCCC[C@@H]2C[C@@]2(C(O)NS(O)(O)C2CC2)N[C@H](O)[C@@H]2C[C@@H](OC(O)N3CC4CCCC(F)C4C3)CN
2C1O.CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1
CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H
](CO)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[
C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@
H](CO)NC(=O)CNC(=O)[C@H](CCCN1NC1=N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]
(CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N
C(=O)[C@H](C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C
@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)N
C(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)
N)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1
=CNC2=C1C=CC=C2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O
)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O
)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C)NC
(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC1=CNC=N1)N
C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@
@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[
C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O
)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C
@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN1N=C1N)NC(=O
)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CS
)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=
O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)
NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C
@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H
](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC12=CN1C=N2)C(C)C)C(C)C)[
C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C1CC1(N)=O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)C(C)
C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)
CC)C1C2CCN21)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(
C)C)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C
(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C
@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N
[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C
CSC)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.OS(O)
(O)O.OS(O)(O)O.[Zn] failed sanitization
[15:27:17] Explicit valence for atom # 2354 O, 3, is greater than permitted
Mol Br.Br.Br.Br.Br.Br.Br.Br.C.CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)[C
@H](CC1=CNC2=C1C=CC=C2)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H
]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H
](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC
1=CNC=N1)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)
[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@H](CC(N)=O)N
C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C
)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@
H](CC1=CNC=N1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=
O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C
@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C
(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@
H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C
C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C
1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC
(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H
](CCC(N)=O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C
)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[
C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC
(=O)O)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC
C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@
H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H
](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O
)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)
[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H
](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C
CC(=O)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C
@H](CCC(=O)O)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@
H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(
=O)[C@@H](N)CC(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)CC)[C@@H](
C)CC)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C
@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[
C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](
C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C
(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O
)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)
C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C
(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N
)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O
)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(
=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C
@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C
@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]
(C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C
(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C
CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[
C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC1=CNC2=C1C
=CC=C2)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@
@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@
@H](C)C(=O)N[C@@H](CS)C(=O)NCC(=O)N1O=C(O)C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)
C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O
)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)
N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@
H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H
](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N
[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)
N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(
=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C
(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(
=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@
H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N
[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](
CC1=CNC2=C1C=CC=C2)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@
@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O
)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N
)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=
O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@
@H](CS)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(
=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C
CCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O
)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N
[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](C)C(=O)N[C@@H](C
O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CS)C(=O)NCC(
=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=
O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CNC2=C1C
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C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[
C@H](CO)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@@H](NC(=O)[C@H](CC3
=CC=C(O)C=C3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@
H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC
(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC3=C
C=CC=C3)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(
C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@
H](CC3=CC=C(O)C=C3)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@@H](NC(=O
)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H](NC(=O)[C@H](
CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)N
C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(
=O)[C@@H](NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC3=CC=C(O)C=C
3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CNC4=C3C=CC=C4)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)
=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC3=CNC4=C3C=CC=C4)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H
](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CC3=CC=C(
O)C=C3)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[
C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@
H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[
C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCSC)NC(=O)[C@H](CC3=CNC4=C3C=CC=C4)NC(=O)[C@H](CC
CCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=
CC=CC=C3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CNC4=C3C=CC=C4)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]
(CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)
[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)[C
@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C
)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O)[C@@
H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)C(C)
C)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](
C)O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(C)C)C(C)C)C(C
)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(C)C
)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]
(C(C)C)C(=O)N2)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)C
C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@
H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](
CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[
C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(
=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=
O)N[C@@H](CC2=CNC=N2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H
]2C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS
)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CCCN2C3=NN32)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=
O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C
@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O
)N[C@@H](CCCN2NC2=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H
](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N1)C(C)C)C(C)
C)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@H](C
(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(
=O)NCC=O)C1CC1CN)[C@@H](C)CC)C12C3C45NC341(N)=[N+]52)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(C)C.CN.Cl.Cl.Cl.Cl.Cl.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO
.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.O
CCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OC[C@@H]1[C@@H](O)
[C@H](O)[C@H](O)C2N[C@@H](CNC3CCCCC3)CN21.OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)C2N[C@@H](CNC3CCCCC3)CN21 failed san
itization
[15:27:20] Explicit valence for atom # 29 C, 5, is greater than permitted
Mol [H]O[C@@]([H])(N([H])[C@]1([H])[C@@]([H])([C@@]([H])(O[H])N([H])[C@@]2([H])N([H])C([H])([H])[C@]([H])(Cl)C([
H])([H])C2([H])[H])C([H])([H])[C@]([H])(Cl)C([H])([H])[C@]1([H])OC([H])([H])[H])[C@@]1([H])SC([H])([H])[C@]([H])
(C([H])([H])N(C([H])([H])[H])C2([H])([H])OC([H])([H])C([H])([H])N2[H])[C@]1([H])Cl failed sanitization
[15:27:31] Explicit valence for atom # 2037 O, 3, is greater than permitted
Mol CC1C(NC2O[C@@H](C(F)(F)F)[C@@H]3[C@@H](O)CCN23)CCC(CN)C1Cl.CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)
O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N
C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(N)=O)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@
H](C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C
C(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@
@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@
@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC
C(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC1=CNC=N1)C(=
O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N
[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@
H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=
O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C
C1=CC=C(O)C=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O
)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CC1=CNC
2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C
(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(
=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[
C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=C
C=C(O)C=C1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)
C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=
O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CNC=
N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=
O)NCC(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC
[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)
C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)
C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O
)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C
(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)
C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H](C(=O)N
[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](
C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[
C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)
N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@
@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@
@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O
)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(
=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=
O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H
](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[
C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H]
(CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)NC
C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)
N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@]12C(=O)O1C[C@H]2O)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(C)C)C(
C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)
CC)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C
)C)[C@@H](C)CC)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O failed sanitization
[15:27:37] Explicit valence for atom # 1205 O, 3, is greater than permitted
Mol CC(O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O.CC1NC2NC([C@H](O)N3CCOCC3)CN2[C@@H](C2CCC(Cl)CC2Cl)[C@@H]1CN.CC1NC2
N[C@H]([C@H](O)N3CCOCC3)CN2[C@@H](C2CCC(Cl)CC2Cl)[C@@H]1CN.CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC2=CNC=N2)NC(=O)
[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)
[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H
](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC
(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C
@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@H](C(C
)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O
)[C@H](CC2=CNC=N2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=
O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C
C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C(C
)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC2=CC=C(O)C=C2)
NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H
](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCSC)N
C(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC2=CC
=C(O)C=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CC2=CC=C(
O)C=C2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](C(C
)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CNC(=O)[C@@H](NC
(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[
C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)N
C(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)CNC(=O)[C@H](CC2=CN
C3=C2C=CC=C3)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=
O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H
](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H
](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C
CC(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC
(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)
[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CNC(=O)[C@H](CO)NC
(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(
=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[
C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)
NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H]
(NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C
@@H]2CCCN2C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC
(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C
CCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CNC=N2)NC(=O)
[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC
2=CC=C(O)C=C2)NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H]
(CCC(=O)O)NC(=O)[C@H](CC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=
O)[C@@H](NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(
=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](
CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H
](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](
NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O
)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC2=CC=
C(O)C=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC
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C=C(O)C=C6)NC(=O)[C@H](CO)NC(=O)[C@H](CC6=CNC=N6)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC6=CNC7=C6C=CC=C7)NC(=O)[C@
H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC6=CC=C(O)C=C6)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC6=CC=C(
O)C=C6)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C
@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](
CC6=CC=C(O)C=C6)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC6=CNC=N6)NC(=O
)CNC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@@H](NC(=O)
[C@H](CO)NC(=O)[C@H](CC(=O)N[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C
)C)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N[C@@H]6O[C@H](CO)[C@@H
](O)[C@H](O)[C@H]6NC(C)O)NC(=O)CNC(=O)[C@H](CC6=CC=C(O)C=C6)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)
=O)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O
)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC6=CC=C(O)C=C6)NC(=O)[C@H](CC(C)C)NC(=
O)[C@H](CC6=CC=C(O)C=C6)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC6=CNC=N6)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@
@H](NC(=O)[C@H](CC6=CNC7=C6C=CC=C7)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC6=CC=C
(O)C=C6)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC6=CC=C(O)C=
C6)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC6=CC=C(O)C=C6)NC(=O)[C@H]
(CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC6=CC=C(O)C=C6)NC(=O)[C@@H](NC(=O)[C@H](CCCCN
)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H
](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H]
(C)O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C
@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(C)C)C(C)C)C(C)
C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](
C)CC)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC6
=CC=C(O)C=C6)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCN
C(=N)N)C(=O)N[C@@H](CC6=CNC7=C6C=CC=C7)C(=O)N[C@@H](CC(N)=O)C(=O)N5)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)
C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CC5=CC=C(O)C=C5)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C
@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C
C(=O)O)C(=O)N4)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC
)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)
N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C
@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=
O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC
CNC(=N)N)C(=O)N2)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(
C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C
)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(C)C)C(C)C)CSSC[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CO)C(=
O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@
H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@H]([C@@H]
(C)O)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]
(CC2=CNC=N2)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.OCC(O)CO failed sanitization
[15:27:56] Explicit valence for atom # 5899 O, 3, is greater than permitted
Mol Br.Br.Br.Br.Br.Br.Br.Br.Br.Br.Br.CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC(=O)O)N
C(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=
O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=
O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[
C@H](CC1=CNC=N1)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C
)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@H](CC
(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]
(CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC
(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=
C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)N
C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]
1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC
(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)
[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=
C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(
=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(
=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]
(CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](
NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C
@H](CCC(=O)O)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[
C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC
(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C
@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(
=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=
O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@
@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CCCCN)NC(=O)[C@H]
(CCC(=O)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)
[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[
C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N
C(=O)[C@H](CC(N)=O)NC(=O)CN)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)CC
)C12C3C14NC342)[C@@H](C)CC)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(C)C)C(C)C)[C@
@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@
H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N
1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C
@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=
O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)
C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C
(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H
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](C)O)C(C)C)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)[C
@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)
C)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)
C(C)C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@
@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C
C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](
C(C)C)NC1=O)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)
[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O)C(C)C.CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC
(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H]1CCC(=O)OO=C(O)CC[C@H](N)C(=O)N1)C
(C)C)[C@@H](C)CC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C
@@H](CCCCN)C(=O)O)[C@@H](C)O.Cl.Cl.Cl.Cl.Cl.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
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O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
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O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO
.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.OCCO.O
CCO.OC[C@H]1CN[C@@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1CN[C@@H](O)[C@@H](O)[C@@H]1O failed sanitization
[15:28:01] Explicit valence for atom # 2041 O, 3, is greater than permitted
Mol CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(
=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)O.CCCCCCCCCC(O)O.CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H]
(CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H
](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O
)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)N
C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)
[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)N
C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[
C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C
@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(
N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)
[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[
C@@H](NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC
(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)N
C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]
(NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC
(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H
](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC(=
O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[
C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)O
)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(C)C)
C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=
O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O
)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC
(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@
@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(
=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](
CC(N)=O)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@
H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)
C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)
C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@
H](CCC(=O)O)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(
=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=
O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC=
N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@
H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C1=OOC(=O)[C@H](CC(C)C)N1)[C@@H](C)CC)[C
@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(C)
C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC.CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N
C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC
1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](
CC(=O)O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC
(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O
)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N
[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C
@H](C(=O)N[C@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[
C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O
)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O failed
sanitization
[15:28:18] Explicit valence for atom # 3573 O, 3, is greater than permitted
Mol CC(O)O.CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC
(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)
[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](C
)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[
C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC1=C
C=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H]1CCCN1C(=
O)[C@H](C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](
CC1=CNC=N1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=
C2)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)
[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C
C(=O)O)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[
C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(=O)O)
NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C
@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC2=C1C=CC=C
2)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O
)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O
)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC
(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)
[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)
=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H
](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)C
NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C
(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC
NC(=N)N)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O
)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)
O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)
=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@
@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(
=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CO)NC(=O)[
C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](CO
)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1
CCCN1C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(
=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C
@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)
[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)
O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@
H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C)[C@@H
](C)CC)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C)[C@@H
](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC1=C
C=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N
[C@H](C=O)CCC(=O)O)C(C)C.CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](
NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@
H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(
=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)C)C(C)C)[C@@H](C)O)[C@@H
](C)CC)C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N
[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)
N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=ONCCCC[C@H](NC(
=O)CNC(=O)[C@@H]1CC(O)=OO=C([C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC
(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C
@H](C)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C
@H](CC(N)=O)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC2=CC=CC=C2)NC
(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(
=O)[C@H](CCSC)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC2=C
C=C(O)C=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CNC=N2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]
(NC(=O)[C@@H](NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@
H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[
C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]
(CCC(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[
C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)
NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)N
C(=O)[C@H](C)NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N
)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC
(=O)O)NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](NC(=O)[C@@H
](NC(=O)[C@@H](NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=
O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H
](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC
(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C
@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](
NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C
O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC
(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H
](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CNC3=C2C=CC=C
3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@H](CC(=
O)O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)
CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(
=O)[C@H](CC2=CNC=N2)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@H](CC2=
CNC3=C2C=CC=C3)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=
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O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C2NC(CCC3CCCCC3)CN21.OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2NC(CCC3CCCCC3)
CN12.[CaH2] failed sanitization
[15:28:21] Explicit valence for atom # 2034 C, 5, is greater than permitted
Mol CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)CNC(=O
)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)
[C@@H](NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)
[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=
O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC
(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC
(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C
@H](CO)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(
=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C
@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]
(C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC
(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CS)NC(=O)[C@
H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)
NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H]
(CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)N
C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[
C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)
=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C
C1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=
O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(
=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](
NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[
C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCN1NC1=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CN
C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C
C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)
NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H]
(CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O
)[C@H](C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](
CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC
(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)NC(
=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN
1C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@
H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)
[C@@H](C)CC)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N
[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CC=C(O)C=
C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N
[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=
O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N
[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)
C=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H
](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]
(C)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H]
(CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N
[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C
@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(C)C)C(C)C)C(C)C)C(C)C)
C(C)C)C(C)C)[C@@H](C)O.CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=
CNC=N1)NC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](
NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H
](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O
)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)
C)NC(=O)[C@H](CS)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@
H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)
[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)N
C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)
[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC
NC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=
O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O
)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(
C)C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C
(O)C=C1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=CC
=C1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[
C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O
)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C
C(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O
)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CO)NC(=O)[C@H](C
S)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CC=C(O
)C=C1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N
C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H
](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C
@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](
CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](
CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(
=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN
C(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=
O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C
1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)
C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)
C(C)C)[C@@H](C)CC)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)
C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CC=
C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)
C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H]
(CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)
C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCN1N=C1N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC1=C
C=C(O)C=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)
N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N
[C@@H](C)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N
[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)
C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(
=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)N[C@H]1CC(C)C2OC21=O)C(C)C)C(C)C)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)CC)[C@
@H](C)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)[C@@H](C)O.NC1NCNC2C1NCN2[C@@H]1O[C@H](CSCC[C@H](N)C(O)O)[C@@H](O)[C
@H]1O.NC1NCNC2C1NCN2[C@@H]1O[C@H](CSCC[C@H](N)C(O)O)[C@@H](O)[C@H]1O.NS(O)(O)C1CC[C@@H]2CCNC[C@H]2C1.NS(O)(O)C1C
C[C@@H]2CCNC[C@H]2C1.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O failed sanitization
[15:28:33] Explicit valence for atom # 2206 O, 3, is greater than permitted
Mol CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C
@H](CCSC)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[
C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O
)[C@H](C)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)
[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1
)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H
](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)
[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](C)NC(=O)[C@@H](N=C(O)[C@H](CC1
CCC(O[PH](O)(O)O)CC1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC
(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)NC(=O
)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC(N)
=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC
CNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C
C1=CNC=N1)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C
@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)
NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=
O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H
](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=
O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H
](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@
@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)
[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H
](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C
CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](
CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H
](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)O)NC(=
O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]
(CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[
C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C
CCCN)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[
C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C
@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@@H]
(NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=
O)O)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O
)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H]
(C)CC)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)O)[C
@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]
(CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(=O)O)C(=
O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](
CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1C
CC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(
=O)N[C@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](
CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1
=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)
N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=
O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N
[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(
=O)N[C@@H](CO)C(=O)N[C@H](C1=O[C@@](CO)(C2=OO2)N1)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(C)C)C(C)C.CC[C@H](C)[C@H]
(NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)CNC(
=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CNC2=C1C=C
C=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@H
](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](
CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)NC(=
O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC1=C
NC2=C1C=CC=C2)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[
C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](C)NC(=O)[C@@H](N=C(O)[C@H](CC1CCC(O[PH](O)(O)O)CC
1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)
N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@
H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(
=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H
](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@
@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)
[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=
O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CC=C(O)
C=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@
@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C
@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@
H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CCS
C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=
C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)
[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H
](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](
NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC
(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC
(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@
H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](
NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC
1=CNC2=C1C=CC=C2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](C
CC(=O)O)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C
@H](CCCCN)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)
O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1
=CNC2=C1C=CC=C2)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)
O)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H
](C)CC)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)O)[
C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H
](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(=O)O)C(
=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]
(CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1
CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C
(=O)N[C@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H]
(CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC
1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N
)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(
=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)
N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C
(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@]12O=C13O1C2O13)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(C)C)C(C)C.CO[C@H](C1CCC
CC1)C(O)N1CC2NNC(NC(O)C3CCC(N4CCN(C)CC4)CC3)C2C1.CO[C@H](C1CCCCC1)C(O)N1CC2NNC(NC(O)C3CCC(N4CCN(C)CC4)CC3)C2C1.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[MgH2
].[MgH2] failed sanitization
[15:28:45] Explicit valence for atom # 21 C, 5, is greater than permitted
Mol [H]ON([H])C1([H])([H])N([H])[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]
([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(O[H])[C@]3([H])O[H])[C@]([H])(
O[H])[C@]2([H])O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] failed sanitization
[15:28:52] Explicit valence for atom # 4107 O, 3, is greater than permitted
Mol CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)CNC(=O
)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)
[C@@H](NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)
[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=
O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC
(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC
(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C
@H](CO)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(
=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C
@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]
(C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC
(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H]1CSSC[C@H](N
C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H
](C)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)
C)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[
C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](C)NC(=O)[C
@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O
)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](C
(C)C)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](
CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O
)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=
O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC
)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H]
(C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C
)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CNC=N2)C(=O)N[C@@H](CC2=CC=CC
=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCS
C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O
)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C
(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@
H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC2=C
C=CC=C2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC2=
CC=C(O)C=C2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC2=CNC=N2)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[
C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O
)O)C(=O)N[C@H](C(=O)N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=
O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=
O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@
@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC2=CNC=N2)C(=O)N[C@@H](CCC
(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=
O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C
(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C
C2=CC=CC=C2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CO
)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=CC=
C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[
C@@H](CC2=CNC=N2)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(
=N)N)C(=O)N2CCC[C@H]2C(=O)NCC(=O)NCC(=O)N[C@@H](CC2=CNC=N2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](
CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[
C@@H](CO)C(=O)N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NC
C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[
C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O
)O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O
)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@
@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC2=CC=
C(O)C=C2)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CNC=N2)C(=O)N[C@@H](CC(C)
C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=
O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C)C(=O)N[C@@
H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]23C(=O)O2C3(C)C)C(C)C)C
(C)C)C(C)C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C
)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(
=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC2=CC=C(O)C=C2)N
C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(
=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC
NC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]
(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(
N)=O)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N[
C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(
=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCC(=
O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)
C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N2CC
C[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H
](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CNC
=N2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([
C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](
CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)
=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O
)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[
C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CO)C(=O)N[C@
@H](CCSC)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC2=CNC=N2)C(=O)N[C@@H]
(C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCCN)
C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O
)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@
@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(=
O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@
H]1C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=
O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)
N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=
O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@
H](C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC
(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(
=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=C1C=CC
=C2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)[C@@H](C)
O)[C@@H](C)CC)[C@@H](C)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)[C@@H](C)O.C[S@@H](CC[C@H](N)C(O)O)C[C@H]1O[C@@H](N
2CNC3C(N)NCNC32)[C@H](O)[C@@H]1O.C[S@@H](CC[C@H](N)C(O)O)C[C@H]1O[C@@H](N2CNC3C(N)NCNC32)[C@H](O)[C@@H]1O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.OC[C@H]1CC2CCC(N(O)O)CC2CN1.OC[C@H]1CC2CC[C@@H](N(O)O)CC2CN1.OC[C@H]
1C[C@H]2CC[C@@H](N(O)O)CC2CN1.O[PH](O)(O)O failed sanitization
[15:29:06] Explicit valence for atom # 1 C, 5, is greater than permitted
Mol [H]ON([H])C([H])([H])(N([H])[H])N([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])(O[H])O[H])[N+]([H])([H])[H] fa
iled sanitization
[15:29:09] Explicit valence for atom # 391 O, 4, is greater than permitted
Mol CC[C@@H]1C[C@]1(N[C@@H](O)[C@@H]1C[C@@H]2CN1[C@@H](O)[C@H](C(C)(C)C)NC(O)OCC(C)(C)CCCC[C@@H]1CCCC3CN(CC31)C(
O)O2)C(O)NS(O)(O)C1CC1.CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)CNC(=O)[C@
H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)
[C@H](C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC
(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H
](CC(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN
C(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(
=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@
H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O
)CNC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(
=O)[C@@H]1CCCN2C3(=N)NO23C(=O)CC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](
CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC
(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCC(=O)O)N
C(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[
C@H](C)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C
@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]
(NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O
)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@H](CO)NC(=O)CN)C(C)C)C(C)C)[C@@H](C)CC)
C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=
O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@
@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]
(C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](C(C
)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C
C2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CNC=N2)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=
N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H]
(CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC
)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O
)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC2=CNC3=C
2C=CC=C3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)
N1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(
=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCC1N2C
(=N)N12)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=
O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H
](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC12NC1(=N)N2)C1=OO1)[C@@
H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)O)C(C)C.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.OS(O)(O)O.OS(O)(O)O.[Zn] failed sanitization
[15:29:42] Explicit valence for atom # 164 O, 3, is greater than permitted
Mol CC[C@@H]1C[C@]1(NC(O)[C@@H]1C[C@@H]2CN1[C@@H](O)[C@H](C(C)(C)C)N[C@H](O)OCC(C)(C)CCCC[C@H]1CCCC3CN(CC31)C(O)
O2)[C@@H](O)NS(O)(O)C1CC1.CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)CNC(=O)
[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(
=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO
)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[
C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](C
CCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](
NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)
[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC
(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)
NC(=O)[C@@H]1CCCNC2(=NN2)OC(=O)CC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]
(CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]2CCC(N)=OO
=C([C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC3OC3=O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H
](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC3=CC=C(O)C=C3)NC
(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]3CC(O)=ON3C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O
)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)C
NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](
CCSC)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@@H](N)CO)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C3
C4C(O)=O43)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N2)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)
C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](
[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@
@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](
C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H
](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CNC=N2)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN
C(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@
@H](CCC2CN2)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]
(CCSC)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](
CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC2=C
NC3=C2C=CC=C3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CO)
C(=O)N1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CC1=CC=CC=
C1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC
CNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C
@@H](CC1=CC=CC=C1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(
C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C1=O
O1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)O)C(C)C.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.OS(O)(O)O.OS(O)(
O)O.OS(O)(O)O.OS(O)(O)O.[Zn] failed sanitization
[15:30:26] Explicit valence for atom # 1064 O, 3, is greater than permitted
Mol CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](
NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)
[C@H](CO)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@
H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H](NC(=O)
[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](
NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[
C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)
NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC
(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O
)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](
CC1=CNC=N1)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C
)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O
)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(
C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](
CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC
(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CN)[C@@H](C
)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)C
C)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@
H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC
(=N)N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CNC
=N1)C1=OO1.CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)
[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1
)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=CC=CC=C1)NC
(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]
(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)
[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)
NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[
C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC
(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]
(CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O
)[C@H](CC1=CNC=N1)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]
(CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C
O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C
@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O
)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC
(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(
=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C
@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(=
O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(
=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N
[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CNC=N1)C1=OO1.CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(
=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H
](CC(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC
CNC(=N)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C
)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC=N1)NC(=
O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=
O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C
CCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC=N1)NC(=O
)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O
)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=
O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC
(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](
CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=
O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=
O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O
)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[
C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)[C
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.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.OC(O)[C@@]1(O)CC[C@@H](O)[C@H](O)C1.OC(O)[C@]1(O)CC[C@@H](O)[C@H](O)C1.OC
(O)[C@]1(O)CC[C@@H](O)[C@H](O)C1.OC(O)[C@]1(O)CC[C@@H](O)[C@H](O)C1.OC(O)[C@]1(O)CC[C@@H](O)[C@H](O)C1.OC(O)[C@]
1(O)CC[C@@H](O)[C@H](O)C1.OC(O)[C@]1(O)CC[C@@H](O)[C@H](O)C1.OC(O)[C@]1(O)CC[C@@H](O)[C@H](O)C1.OC(O)[C@]1(O)CC[
C@@H](O)[C@H](O)C1.OC(O)[C@]1(O)CC[C@@H](O)[C@H](O)C1.OC(O)[C@]1(O)CC[C@@H](O)[C@H](O)C1.OC(O)[C@]1(O)CC[C@@H](O
)[C@H](O)C1.OC(O)[C@]1(O)CC[C@@H](O)[C@H](O)C1.OC(O)[C@]1(O)CC[C@@H](O)[C@H](O)C1.OC(O)[C@]1(O)CC[C@@H](O)[C@H](
O)C1.OC(O)[C@]1(O)CC[C@@H](O)[C@H](O)C1.OC(O)[C@]1(O)CC[C@@H](O)[C@H](O)C1.OC(O)[C@]1(O)CC[C@@H](O)[C@H](O)C1.OC
(O)[C@]1(O)CC[C@@H](O)[C@H](O)C1.OC(O)[C@]1(O)CC[C@@H](O)[C@H](O)C1.OC(O)[C@]1(O)CC[C@@H](O)[C@H](O)C1.OC(O)[C@]
1(O)CC[C@@H](O)[C@H](O)C1.OC(O)[C@]1(O)CC[C@@H](O)[C@H](O)C1.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)
CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.O[C@@H]1C[C@@]23O[C@@]2(C[C@H]1O)C3(O)O failed sanitiza
tion
[15:30:34] Explicit valence for atom # 3443 O, 3, is greater than permitted
Mol CC1C[C@H]2C(C)C([C@@H]3C[C@H](C)C(O)O3)CC[C@@]23CCCNC3CCCC(C)[C@@H]2O[C@@H](CC[C@@H]1O)C[C@H]2C.CC1C[C@H]2C(
C)C([C@@H]3C[C@H](C)C(O)O3)CC[C@@]23CCCNC3CCCC(C)[C@@H]2O[C@@H](CC[C@@H]1O)C[C@H]2C.CC1C[C@H]2C(C)C([C@@H]3C[C@H
](C)C(O)O3)CC[C@@]23CCCNC3CCCC(C)[C@@H]2O[C@@H](CC[C@@H]1O)C[C@H]2C.CC1C[C@H]2C(C)C([C@@H]3C[C@H](C)C(O)O3)CC[C@
@]23CCCNC3CCCC(C)[C@@H]2O[C@@H](CC[C@@H]1O)C[C@H]2C.CC1C[C@H]2C(C)C([C@@H]3C[C@H](C)C(O)O3)CC[C@@]23CCCN[C@@H]3C
CCC(C)[C@@H]2O[C@@H](CC[C@@H]1O)C[C@H]2C.CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC
(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN1NC1=N)NC(=O)[C
@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@
H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[
C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(
=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(=O)O)NC(=O
)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CCSC)NC(=O)[C@H](
CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC
(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=C(O)C=C1)
NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)
O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C
CCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C
@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H
]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H
]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)
[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)N
C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N
C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O
)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](
C)O)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)C
C)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC1=CNC=N1)C
(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](C
(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)
C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN
)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@H](C(=O)N[C@@H](CC2=C
C=C(O)C=C2)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O
)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O
)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@
@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC
CN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@
H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=
O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC2=CNC=N2)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CO)C(=O)N[C@H]2CSSC[C@@H](C
(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(=O)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@H](C(=O)N[C@@H](CC(=O
)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](
CC3=CC=CC=C3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)
N[C@]34CO3C4=O)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)NC2=O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)O)[C@@
H](C)O)[C@@H](C)CC)C(C)C)C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(
=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[
C@H](CC(=O)O)NC1=O)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(C)C)C(C)C.CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CC
CN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](
CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(
=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H](NC(=O)[C
@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=CC=CC
=C1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[
C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H
](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC
1=CNC2=C1C=CC=C2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@
H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](
NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C
@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC
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H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)
C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(
=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CCC(=O
)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](
C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC2=CNC=N2)C(=O)N[C
@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CO)C(=O)N[C@H]2CSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(=O)O)C(=O)N3CCC[C@H
]3C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC
(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C
CC(=O)O)C(=O)N[C@]3(CCCNC(=N)N)OC3=O)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)NC2=O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC
)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC
(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC
(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC1=O)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(C)C)C(C)C.CC[C@H](C)[C@H](NC(=O)[C@H](CC
C(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[
C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C
@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2
)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N
)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C
C1=CC=C(O)C=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CNC
2=C1C=CC=C2)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H
](CCCCN)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C
@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H]
(CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)
[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O
)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC
(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[
C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(
=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C
C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](C
C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](C
C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C
@H](CCCCN)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@
@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C
(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC(=O)O)C(=O)
NCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@
H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1
)C(=O)N[C@@H](CCSC)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=CC=C
2)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@H](C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](C
O)C(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(
=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[
C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)
N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=C(
O)C=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C
@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N
[C@@H](CC2=CNC=N2)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CO)C(=O)N[C@H]2CSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@
H](CCC(=O)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@
H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]
(CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@]3(CCCNC(=N)N)OC3=O)C(C)C)C(C)C)C(C)C)[C@@H](
C)CC)NC2=O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)C(C)C)NC(=O)[C@
H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)
NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC1=O)[C@@H](C)CC)C(C)C)[C@
@H](C)O)C(C)C)C(C)C.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
O.O.O.O.O.O.O.O.O.O failed sanitization
[15:30:40] Explicit valence for atom # 1686 O, 3, is greater than permitted
Mol CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[
C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=
O)O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(
=O)[C@@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H
](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](
NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCC
N1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@
H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H
](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CC=C(O)C=C1)
NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)
[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H
](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O
)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(
=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)
C=C1)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1
=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]
(CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(N)=O)[C@@H]
(C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)
O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=
O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H
](CCSC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C
CCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C(=O)N[C@H]1CSSC[C@@H]
(C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC
2=CNC3=C2C=CC=C3)C(=O)N[C@H](C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)
N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H
](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C
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)(O)O.O[PH](O)(O)O failed sanitization
[15:30:46] Explicit valence for atom # 3393 O, 3, is greater than permitted
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nitization

Let's now train a simple random forest model on this dataset.

seed = 42 # Set a random seed to get stable results

sklearn_model = RandomForestRegressor(n_estimators=100, max_features='sqrt')
sklearn_model.random_state = seed
model = dc.models.SklearnModel(sklearn_model)
model.fit(train_dataset)

Let's see what our accuracies looks like!

metric = dc.metrics.Metric(dc.metrics.pearson_r2_score)

evaluator = Evaluator(model, train_dataset, [])

train_r2score = evaluator.compute_model_performance([metric])
print("RF Train set R^2 %f" % (train_r2score["pearson_r2_score"]))

evaluator = Evaluator(model, test_dataset, [])

test_r2score = evaluator.compute_model_performance([metric])
print("RF Test set R^2 %f" % (test_r2score["pearson_r2_score"]))

RF Train set R^2 0.536155

RF Test set R^2 0.000014

Ok, it looks like we have lower accuracy than the ligand-only dataset. Nonetheless, it's probably still useful to have a
protein-ligand model since it's likely to learn different features than the the pure ligand-only model.

Further reading
So far we have used DeepChem's docking module with the AutoDock Vina backend to generate docking scores for the
PDBbind dataset. We trained a simple machine learning model to directly predict binding affinities, based on featurizing
the protein-ligand complexes. We might want to try more sophisticated docking protocols, like the deep learning
framework gnina. You can read more about using convolutional neural nets for protein-ligand scoring here. And here is a
review of machine learning-based scoring functions.

Congratulations! Time to join the Community!

Congratulations on completing this tutorial notebook! If you enjoyed working through the tutorial, and want to continue
working with DeepChem, we encourage you to finish the rest of the tutorials in this series. You can also help the
DeepChem community in the following ways:
Star DeepChem on GitHub
This helps build awareness of the DeepChem project and the tools for open source drug discovery that we're trying to
build.

Join the DeepChem Gitter

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sciences. Join the conversation!
Modeling Protein-Ligand Interactions with Atomic
Convolutions
By Nathan C. Frey | Twitter and Bharath Ramsundar | Twitter

This DeepChem tutorial introduces the Atomic Convolutional Neural Network. We'll see the structure of the
AtomicConvModel and write a simple program to run Atomic Convolutions.

ACNN Architecture
ACNN’s directly exploit the local three-dimensional structure of molecules to hierarchically learn more complex chemical
features by optimizing both the model and featurization simultaneously in an end-to-end fashion.

The atom type convolution makes use of a neighbor-listed distance matrix to extract features encoding local chemical
environments from an input representation (Cartesian atomic coordinates) that does not necessarily contain spatial
locality. The following methods are used to build the ACNN architecture:

Distance Matrix
The distance matrix

is constructed from the Cartesian atomic coordinates

. It calculates distances from the distance tensor

. The distance matrix construction accepts as input a

coordinate matrix

. This matrix is “neighbor listed” into a

matrix

R = tf.reduce_sum(tf.multiply(D, D), 3) # D: Distance Tensor

R = tf.sqrt(R) # R: Distance Matrix
return R

Atom type convolution

The output of the atom type convolution is constructed from the distance matrix

and atomic number matrix

. The matrix

is fed into a (1x1) filter with stride 1 and depth of

, where

is the number of unique atomic numbers (atom types) present in the molecular system. The atom type convolution
kernel is a step function that operates on the neighbor distance matrix

Radial Pooling layer

Radial Pooling is basically a dimensionality reduction process that down-samples the output of the atom type
convolutions. The reduction process prevents overfitting by providing an abstracted form of representation through
feature binning, as well as reducing the number of parameters learned. Mathematically, radial pooling layers pool
over tensor slices (receptive fields) of size (1x

x1) with stride 1 and a depth of

, where

is the number of desired radial filters and

is the maximum number of neighbors.

Atomistic fully connected network

Atomic Convolution layers are stacked by feeding the flattened (
,

) output of the radial pooling layer into the atom type convolution operation. Finally, we feed the tensor row-wise
(per-atom) into a fully-connected network. The same fully connected weights and biases are used for each atom in a
given molecule.

Now that we have seen the structural overview of ACNNs, we'll try to get deeper into the model and see how we can
train it and what we expect as the output.

For the training, we will use the publicly available PDBbind dataset. In this example, every row reflects a protein-ligand
complex and the target is the binding affinity (

) of the ligand to the protein in the complex.

Colab
This tutorial and the rest in this sequence are designed to be done in Google colab. If you'd like to open this notebook in
colab, you can use the following link.

Open in Colab

Setup
To run DeepChem within Colab, you'll need to run the following cell of installation commands. This will take about 5
minutes to run to completion and install your environment.

!pip install -q condacolab

import condacolab
condacolab.install()
!/usr/local/bin/conda info -e

!/usr/local/bin/conda install -c conda-forge pycosat mdtraj pdbfixer openmm -y -q # needed for AtomicConvs

!pip install --pre deepchem

import deepchem
deepchem.__version__

import deepchem as dc
import os

import numpy as np
import tensorflow as tf

import matplotlib.pyplot as plt

from rdkit import Chem

from deepchem.molnet import load_pdbbind

from deepchem.models import AtomicConvModel
from deepchem.feat import AtomicConvFeaturizer

Getting protein-ligand data

If you worked through Tutorial 13 on modeling protein-ligand interactions, you'll already be familiar with how to obtain a
set of data from PDBbind for training our model. Since we explored molecular complexes in detail in the previous
tutorial), this time we'll simply initialize an AtomicConvFeaturizer and load the PDBbind dataset directly using
MolNet.

f1_num_atoms = 100 # maximum number of atoms to consider in the ligand

f2_num_atoms = 1000 # maximum number of atoms to consider in the protein
max_num_neighbors = 12 # maximum number of spatial neighbors for an atom

acf = AtomicConvFeaturizer(frag1_num_atoms=f1_num_atoms,
frag2_num_atoms=f2_num_atoms,
complex_num_atoms=f1_num_atoms+f2_num_atoms,
max_num_neighbors=max_num_neighbors,
neighbor_cutoff=4)

load_pdbbind allows us to specify if we want to use the entire protein or only the binding pocket ( pocket=True ) for
featurization. Using only the pocket saves memory and speeds up the featurization. We can also use the "core" dataset
of ~200 high-quality complexes for rapidly testing our model, or the larger "refined" set of nearly 5000 complexes for
more datapoints and more robust training/validation. On Colab, it takes only a minute to featurize the core PDBbind set!
This is pretty incredible, and it means you can quickly experiment with different featurizations and model architectures.

%%time
tasks, datasets, transformers = load_pdbbind(featurizer=acf,
save_dir='.',
data_dir='.',
pocket=True,
reload=False,
set_name='core')

/usr/local/lib/python3.7/dist-packages/numpy/core/_asarray.py:83: VisibleDeprecationWarning: Creating an ndarray

from ragged nested sequences (which is a list-or-tuple of lists-or-tuples-or ndarrays with different lengths or
shapes) is deprecated. If you meant to do this, you must specify 'dtype=object' when creating the ndarray
return array(a, dtype, copy=False, order=order)
CPU times: user 43.2 s, sys: 18.6 s, total: 1min 1s
Wall time: 1min 10s

Unfortunately, if you try to use the "refined" dataset, there are some complexes that cannot be featurized. To resolve
this issue, rather than increasing complex_num_atoms , simply omit the lines of the dataset that have an x value of
None

class MyTransformer(dc.trans.Transformer):
def transform_array(x, y, w, ids):
kept_rows = x != None
return x[kept_rows], y[kept_rows], w[kept_rows], ids[kept_rows],

datasets = [d.transform(MyTransformer) for d in datasets]

datasets

(<DiskDataset X.shape: (154, 9), y.shape: (154,), w.shape: (154,), ids: ['1mq6' '3pe2' '2wtv' ... '3f3c' '4gqq'
'2x00'], task_names: [0]>,
<DiskDataset X.shape: (19, 9), y.shape: (19,), w.shape: (19,), ids: ['3ivg' '4de1' '4tmn' ... '2vw5' '1w3l' '2
zjw'], task_names: [0]>,
<DiskDataset X.shape: (20, 9), y.shape: (20,), w.shape: (20,), ids: ['1kel' '2w66' '2xnb' ... '2qbp' '3lka' '1
qi0'], task_names: [0]>)

train, val, test = datasets

Training the model

Now that we've got our dataset, let's go ahead and initialize an AtomicConvModel to train. Keep the input parameters
the same as those used in AtomicConvFeaturizer , or else we'll get errors. layer_sizes controls the number of
layers and the size of each dense layer in the network. We choose these hyperparameters to be the same as those used
in the original paper.

acm = AtomicConvModel(n_tasks=1,
frag1_num_atoms=f1_num_atoms,
frag2_num_atoms=f2_num_atoms,
complex_num_atoms=f1_num_atoms+f2_num_atoms,
max_num_neighbors=max_num_neighbors,
batch_size=12,
layer_sizes=[32, 32, 16],
learning_rate=0.003,
)

losses, val_losses = [], []

%%time
max_epochs = 50

metric = dc.metrics.Metric(dc.metrics.score_function.rms_score)
step_cutoff = len(train)//12
def val_cb(model, step):
if step%step_cutoff!=0:
return
val_losses.append(model.evaluate(val, metrics=[metric])['rms_score']**2) # L2 Loss
losses.append(model.evaluate(train, metrics=[metric])['rms_score']**2) # L2 Loss

acm.fit(train, nb_epoch=max_epochs, max_checkpoints_to_keep=1,

callbacks=[val_cb])

CPU times: user 2min 41s, sys: 11.4 s, total: 2min 53s
Wall time: 2min 47s

The loss curves are not exactly smooth, which is unsurprising because we are using 154 training and 19 validation
datapoints. Increasing the dataset size may help with this, but will also require greater computational resources.

f, ax = plt.subplots()
ax.scatter(range(len(losses)), losses, label='train loss')
ax.scatter(range(len(val_losses)), val_losses, label='val loss')
plt.legend(loc='upper right');

The ACNN paper showed a Pearson

score of 0.912 and 0.448 for a random 80/20 split of the PDBbind core train/test sets. Here, we've used an 80/10/10
training/validation/test split and achieved similar performance for the training set (0.943). We can see from the
performance on the training, validation, and test sets (and from the results in the paper) that the ACNN can learn
chemical interactions from small training datasets, but struggles to generalize. Still, it is pretty amazing that we can
train an AtomicConvModel with only a few lines of code and start predicting binding affinities!
From here, you can experiment with different hyperparameters, more challenging splits, and the "refined" set of
PDBbind to see if you can reduce overfitting and come up with a more robust model.

score = dc.metrics.Metric(dc.metrics.score_function.pearson_r2_score)
for tvt, ds in zip(['train', 'val', 'test'], datasets):
print(tvt, acm.evaluate(ds, metrics=[score]))

train {'pearson_r2_score': 0.9311347622675604

val {'pearson_r2_score': 0.5162870575992874}
test {'pearson_r2_score': 0.4756633065901693}

Further reading
We have explored the ACNN architecture and used the PDBbind dataset to train an ACNN to predict protein-ligand
binding energies. For more information, read the original paper that introduced ACNNs: Gomes, Joseph, et al. "Atomic
convolutional networks for predicting protein-ligand binding affinity." arXiv preprint arXiv:1703.10603 (2017). There are
many other methods and papers on predicting binding affinities. Here are a few interesting ones to check out:
predictions using only ligands or proteins, molecular docking with deep learning, and AtomNet.

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Conditional Generative Adversarial Network
A Generative Adversarial Network (GAN) is a type of generative model. It consists of two parts called the "generator"
and the "discriminator". The generator takes random values as input and transforms them into an output that
(hopefully) resembles the training data. The discriminator takes a set of samples as input and tries to distinguish the
real training samples from the ones created by the generator. Both of them are trained together. The discriminator tries
to get better and better at telling real from false data, while the generator tries to get better and better at fooling the
discriminator.

A Conditional GAN (CGAN) allows additional inputs to the generator and discriminator that their output is conditioned on.
For example, this might be a class label, and the GAN tries to learn how the data distribution varies between classes.

Colab
This tutorial and the rest in this sequence are designed to be done in Google colab. If you'd like to open this notebook in
colab, you can use the following link.

Open in Colab

Setup
To run DeepChem within Colab, you'll need to run the following cell of installation commands.

!pip install --pre deepchem

import deepchem
deepchem.__version__

For this example, we will create a data distribution consisting of a set of ellipses in 2D, each with a random position,
shape, and orientation. Each class corresponds to a different ellipse. Let's randomly generate the ellipses. For each one
we select a random center position, X and Y size, and rotation angle. We then create a transformation matrix that maps
the unit circle to the ellipse.

import deepchem as dc
import numpy as np
import tensorflow as tf

n_classes = 4
class_centers = np.random.uniform(-4, 4, (n_classes, 2))
class_transforms = []
for i in range(n_classes):
xscale = np.random.uniform(0.5, 2)
yscale = np.random.uniform(0.5, 2)
angle = np.random.uniform(0, np.pi)
m = [[xscale*np.cos(angle), -yscale*np.sin(angle)],
[xscale*np.sin(angle), yscale*np.cos(angle)]]
class_transforms.append(m)
class_transforms = np.array(class_transforms)

This function generates random data from the distribution. For each point it chooses a random class, then a random
position in that class' ellipse.

def generate_data(n_points):
classes = np.random.randint(n_classes, size=n_points)
r = np.random.random(n_points)
angle = 2*np.pi*np.random.random(n_points)
points = (r*np.array([np.cos(angle), np.sin(angle)])).T
points = np.einsum('ijk,ik->ij', class_transforms[classes], points)
points += class_centers[classes]
return classes, points

Let's plot a bunch of random points drawn from this distribution to see what it looks like. Points are colored based on
their class label.

%matplotlib inline
import matplotlib.pyplot as plot
classes, points = generate_data(1000)
plot.scatter(x=points[:,0], y=points[:,1], c=classes)

<matplotlib.collections.PathCollection at 0x1584692d0>
Now let's create the model for our CGAN. DeepChem's GAN class makes this very easy. We just subclass it and
implement a few methods. The two most important are:

create_generator() constructs a model implementing the generator. The model takes as input a batch of random
noise plus any condition variables (in our case, the one-hot encoded class of each sample). Its output is a synthetic
sample that is supposed to resemble the training data.

create_discriminator() constructs a model implementing the discriminator. The model takes as input the
samples to evaluate (which might be either real training data or synthetic samples created by the generator) and
the condition variables. Its output is a single number for each sample, which will be interpreted as the probability
that the sample is real training data.

In this case, we use very simple models. They just concatenate the inputs together and pass them through a few dense
layers. Notice that the final layer of the discriminator uses a sigmoid activation. This ensures it produces an output
between 0 and 1 that can be interpreted as a probability.

We also need to implement a few methods that define the shapes of the various inputs. We specify that the random
noise provided to the generator should consist of ten numbers for each sample; that each data sample consists of two
numbers (the X and Y coordinates of a point in 2D); and that the conditional input consists of n_classes numbers for
each sample (the one-hot encoded class index).

from tensorflow.keras.layers import Concatenate, Dense, Input

class ExampleGAN(dc.models.GAN):

def get_noise_input_shape(self):
return (10,)

def get_data_input_shapes(self):
return [(2,)]

def get_conditional_input_shapes(self):
return [(n_classes,)]

def create_generator(self):
noise_in = Input(shape=(10,))
conditional_in = Input(shape=(n_classes,))
gen_in = Concatenate()([noise_in, conditional_in])
gen_dense1 = Dense(30, activation=tf.nn.relu)(gen_in)
gen_dense2 = Dense(30, activation=tf.nn.relu)(gen_dense1)
generator_points = Dense(2)(gen_dense2)
return tf.keras.Model(inputs=[noise_in, conditional_in], outputs=[generator_points])

def create_discriminator(self):
data_in = Input(shape=(2,))
conditional_in = Input(shape=(n_classes,))
discrim_in = Concatenate()([data_in, conditional_in])
discrim_dense1 = Dense(30, activation=tf.nn.relu)(discrim_in)
discrim_dense2 = Dense(30, activation=tf.nn.relu)(discrim_dense1)
discrim_prob = Dense(1, activation=tf.sigmoid)(discrim_dense2)
return tf.keras.Model(inputs=[data_in, conditional_in], outputs=[discrim_prob])

gan = ExampleGAN(learning_rate=1e-4)

Now to fit the model. We do this by calling fit_gan() . The argument is an iterator that produces batches of training
data. More specifically, it needs to produce dicts that map all data inputs and conditional inputs to the values to use for
them. In our case we can easily create as much random data as we need, so we define a generator that calls the
generate_data() function defined above for each new batch.

def iterbatches(batches):
for i in range(batches):
classes, points = generate_data(gan.batch_size)
classes = dc.metrics.to_one_hot(classes, n_classes)
yield {gan.data_inputs[0]: points, gan.conditional_inputs[0]: classes}

gan.fit_gan(iterbatches(5000))

Ending global_step 999: generator average loss 0.87121, discriminator average loss 1.08472
Ending global_step 1999: generator average loss 0.968357, discriminator average loss 1.17393
Ending global_step 2999: generator average loss 0.710444, discriminator average loss 1.37858
Ending global_step 3999: generator average loss 0.699195, discriminator average loss 1.38131
Ending global_step 4999: generator average loss 0.694203, discriminator average loss 1.3871
TIMING: model fitting took 31.352 s

Have the trained model generate some data, and see how well it matches the training distribution we plotted before.

classes, points = generate_data(1000)

one_hot_classes = dc.metrics.to_one_hot(classes, n_classes)
gen_points = gan.predict_gan_generator(conditional_inputs=[one_hot_classes])
plot.scatter(x=gen_points[:,0], y=gen_points[:,1], c=classes)

<matplotlib.collections.PathCollection at 0x160dedf50>

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Training a Generative Adversarial Network on MNIST
In this tutorial, we will train a Generative Adversarial Network (GAN) on the MNIST dataset. This is a large collection of
28x28 pixel images of handwritten digits. We will try to train a network to produce new images of handwritten digits.

Colab
This tutorial and the rest in this sequence are designed to be done in Google colab. If you'd like to open this notebook in
colab, you can use the following link.

Open in Colab

!pip install --pre deepchem

import deepchem
deepchem.__version__

To begin, let's import all the libraries we'll need and load the dataset (which comes bundled with Tensorflow).

import deepchem as dc
import tensorflow as tf
from deepchem.models.optimizers import ExponentialDecay
from tensorflow.keras.layers import Conv2D, Conv2DTranspose, Dense, Reshape
import matplotlib.pyplot as plot
import matplotlib.gridspec as gridspec
%matplotlib inline

mnist = tf.keras.datasets.mnist.load_data(path='mnist.npz')
images = mnist[0][0].reshape((-1, 28, 28, 1))/255
dataset = dc.data.NumpyDataset(images)

Let's view some of the images to get an idea of what they look like.

def plot_digits(im):
plot.figure(figsize=(3, 3))
grid = gridspec.GridSpec(4, 4, wspace=0.05, hspace=0.05)
for i, g in enumerate(grid):
ax = plot.subplot(g)
ax.set_xticks([])
ax.set_yticks([])
ax.imshow(im[i,:,:,0], cmap='gray')

plot_digits(images)

Now we can create our GAN. Like in the last tutorial, it consists of two parts:

1. The generator takes random noise as its input and produces output that will hopefully resemble the training data.
2. The discriminator takes a set of samples as input (possibly training data, possibly created by the generator), and
tries to determine which are which.

This time we will use a different style of GAN called a Wasserstein GAN (or WGAN for short). In many cases, they are
found to produce better results than conventional GANs. The main difference between the two is in the discriminator
(often called a "critic" in this context). Instead of outputting the probability of a sample being real training data, it tries
to learn how to measure the distance between the training distribution and generated distribution. That measure can
then be directly used as a loss function for training the generator.

We use a very simple model. The generator uses a dense layer to transform the input noise into a 7x7 image with eight
channels. That is followed by two convolutional layers that upsample it first to 14x14, and finally to 28x28.

The discriminator does roughly the same thing in reverse. Two convolutional layers downsample the image first to
14x14, then to 7x7. A final dense layer produces a single number as output. In the last tutorial we used a sigmoid
activation to produce a number between 0 and 1 that could be interpreted as a probability. Since this is a WGAN, we
instead use a softplus activation. It produces an unbounded positive number that can be interpreted as a distance.

class DigitGAN(dc.models.WGAN):

def get_noise_input_shape(self):
return (10,)

def get_data_input_shapes(self):
return [(28, 28, 1)]

def create_generator(self):
return tf.keras.Sequential([
Dense(7*7*8, activation=tf.nn.relu),
Reshape((7, 7, 8)),
Conv2DTranspose(filters=16, kernel_size=5, strides=2, activation=tf.nn.relu, padding='same'),
Conv2DTranspose(filters=1, kernel_size=5, strides=2, activation=tf.sigmoid, padding='same')
])

def create_discriminator(self):
return tf.keras.Sequential([
Conv2D(filters=32, kernel_size=5, strides=2, activation=tf.nn.leaky_relu, padding='same'),
Conv2D(filters=64, kernel_size=5, strides=2, activation=tf.nn.leaky_relu, padding='same'),
Dense(1, activation=tf.math.softplus)
])

gan = DigitGAN(learning_rate=ExponentialDecay(0.001, 0.9, 5000))

Now to train it. As in the last tutorial, we write a generator to produce data. This time the data is coming from a dataset,
which we loop over 100 times.

One other difference is worth noting. When training a conventional GAN, it is important to keep the generator and
discriminator in balance thoughout training. If either one gets too far ahead, it becomes very difficult for the other one
to learn.

WGANs do not have this problem. In fact, the better the discriminator gets, the cleaner a signal it provides and the
easier it becomes for the generator to learn. We therefore specify generator_steps=0.2 so that it will only take one
step of training the generator for every five steps of training the discriminator. This tends to produce faster training and
better results.

def iterbatches(epochs):
for i in range(epochs):
for batch in dataset.iterbatches(batch_size=gan.batch_size):
yield {gan.data_inputs[0]: batch[0]}

gan.fit_gan(iterbatches(100), generator_steps=0.2, checkpoint_interval=5000)

Ending global_step 4999: generator average loss 0.340072, discriminator average loss -0.0234236
Ending global_step 9999: generator average loss 0.52308, discriminator average loss -0.00702729
Ending global_step 14999: generator average loss 0.572661, discriminator average loss -0.00635684
Ending global_step 19999: generator average loss 0.560454, discriminator average loss -0.00534357
Ending global_step 24999: generator average loss 0.556055, discriminator average loss -0.00620613
Ending global_step 29999: generator average loss 0.541958, discriminator average loss -0.00734233
Ending global_step 34999: generator average loss 0.540904, discriminator average loss -0.00736641
Ending global_step 39999: generator average loss 0.524298, discriminator average loss -0.00650514
Ending global_step 44999: generator average loss 0.503931, discriminator average loss -0.00563732
Ending global_step 49999: generator average loss 0.528964, discriminator average loss -0.00590612
Ending global_step 54999: generator average loss 0.510892, discriminator average loss -0.00562366
Ending global_step 59999: generator average loss 0.494756, discriminator average loss -0.00533636
TIMING: model fitting took 4197.860 s

Let's generate some data and see how the results look.

plot_digits(gan.predict_gan_generator(batch_size=16))

Not too bad. Many of the generated images look plausibly like handwritten digits. A larger model trained for a longer
time can do much better, of course.
Congratulations! Time to join the Community!
Congratulations on completing this tutorial notebook! If you enjoyed working through the tutorial, and want to continue
working with DeepChem, we encourage you to finish the rest of the tutorials in this series. You can also help the
DeepChem community in the following ways:

Star DeepChem on GitHub

This helps build awareness of the DeepChem project and the tools for open source drug discovery that we're trying to
build.

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sciences. Join the conversation!
Advanced model training using hyperopt
In the Advanced Model Training tutorial we have already taken a look into hyperparameter optimasation using
GridHyperparamOpt in the deepchem pacakge. In this tutorial, we will take a look into another hyperparameter tuning
library called hyperopt.

Colab
This tutorial and the rest in this sequence can be done in Google colab. If you'd like to open this notebook in colab, you
can use the following link.

Open in Colab

Setup
To run DeepChem and Hyperopt within Colab, you'll need to run the following installation commands. You can of course
run this tutorial locally if you prefer. In that case, don't run these cells since they will download and install DeepChem
and Hyperopt in your local machine again.

!pip install deepchem

!pip install hyperopt

Collecting deepchem
Downloading deepchem-2.6.1-py3-none-any.whl (608 kB)

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Hyperparameter Optimization via hyperopt

Let's start by loading the HIV dataset. It classifies over 40,000 molecules based on whether they inhibit HIV replication.

import deepchem as dc
tasks, datasets, transformers = dc.molnet.load_hiv(featurizer='ECFP', split='scaffold')
train_dataset, valid_dataset, test_dataset = datasets

'split' is deprecated. Use 'splitter' instead.

Now, lets import the hyperopt library, which we will be using to fund the best parameters

from hyperopt import hp, fmin, tpe, Trials

Then we have to declare a dictionary with all the hyperparameters and their range that you will be tuning them in. This
dictionary will serve as the search space for the hyperopt. Some basic ways of declaring the ranges in the dictionary
are:

hp.choice('label',[choices]) : this is used to specify a list of choices

hp.uniform('label' ,low=low_value ,high=high_value) : this is used to specify a uniform distibution between the low
and high values. The values between them can be any real number, not necessaarily an integer.

Here, we are going to use a multitaskclassifier to classify the HIV dataset and hence the appropriate search space is as
follows.

search_space = {
'layer_sizes': hp.choice('layer_sizes',[[500], [1000], [2000],[1000,1000]]),
'dropouts': hp.uniform('dropout',low=0.2, high=0.5),
'learning_rate': hp.uniform('learning_rate',high=0.001, low=0.0001)
}

We should then declare a function to be minimized by the hyperopt. So, here we should use the function to minimize our
multitaskclassifier model. Additionally, we are using a validation callback to validate the classifier for every 1000 steps,
then we are passing the best score as the return. The metric used here is 'roc_auc_score', which needs to be maximized.
To maximize a non-negative value is equivalent to minimize its opposite number, hence we are returning the negative
of the validation score.

import tempfile
#tempfile is used to save the best checkpoint later in the program.

metric = dc.metrics.Metric(dc.metrics.roc_auc_score)

def fm(args):
save_dir = tempfile.mkdtemp()
model = dc.models.MultitaskClassifier(n_tasks=len(tasks),n_features=1024,layer_sizes=args['layer_sizes'],dropouts
#validation callback that saves the best checkpoint, i.e the one with the maximum score.
validation=dc.models.ValidationCallback(valid_dataset, 1000, [metric],save_dir=save_dir,transformers=transformers

model.fit(train_dataset, nb_epoch=25,callbacks=validation)

#restoring the best checkpoint and passing the negative of its validation score to be minimized.
model.restore(model_dir=save_dir)
valid_score = model.evaluate(valid_dataset, [metric], transformers)

return -1*valid_score['roc_auc_score']

Here, we are calling the fmin function of the hyperopt, where we pass on the function to be minimized, the algorithm to
be followed, max number of evals and a trials object. The Trials object is used to keep All hyperparameters, loss, and
other information, this means you can access them after running optimization. Also, trials can help you to save
important information and later load and then resume the optimization process.

Moreover, for the algorithm there are three choice which can be used without any additional configuration. they are :-

Random Search - rand.suggest

TPE (Tree Parzen Estimators) - tpe.suggest
Adaptive TPE - atpe.suggest

trials=Trials()
best = fmin(fm,
space= search_space,
algo=tpe.suggest,
max_evals=15,
trials = trials)

0%| | 0/15 [00:00<?, ?it/s, best loss: ?]Step 1000 validation: roc_auc_score=0.777648
Step 2000 validation: roc_auc_score=0.755485
Step 3000 validation: roc_auc_score=0.739519
Step 4000 validation: roc_auc_score=0.764756
Step 5000 validation: roc_auc_score=0.757006
Step 6000 validation: roc_auc_score=0.752609
Step 7000 validation: roc_auc_score=0.763002
Step 8000 validation: roc_auc_score=0.749202
7%|▋ | 1/15 [05:37<1:18:46, 337.58s/it, best loss: -0.7776476459925534]Step 1000 validation: roc_auc_s
core=0.750455
Step 2000 validation: roc_auc_score=0.783594
Step 3000 validation: roc_auc_score=0.775872
Step 4000 validation: roc_auc_score=0.768825
Step 5000 validation: roc_auc_score=0.769555
Step 6000 validation: roc_auc_score=0.765324
Step 7000 validation: roc_auc_score=0.771146
Step 8000 validation: roc_auc_score=0.760138
13%|█▎ | 2/15 [07:05<41:16, 190.51s/it, best loss: -0.7835939030962179] Step 1000 validation: roc_auc_s
core=0.744178
Step 2000 validation: roc_auc_score=0.765406
Step 3000 validation: roc_auc_score=0.76532
Step 4000 validation: roc_auc_score=0.769255
Step 5000 validation: roc_auc_score=0.77029
Step 6000 validation: roc_auc_score=0.768024
Step 7000 validation: roc_auc_score=0.764157
Step 8000 validation: roc_auc_score=0.756805
20%|██ | 3/15 [09:40<34:53, 174.42s/it, best loss: -0.7835939030962179]Step 1000 validation: roc_auc_sco
re=0.714572
Step 2000 validation: roc_auc_score=0.770712
Step 3000 validation: roc_auc_score=0.777914
Step 4000 validation: roc_auc_score=0.76923
Step 5000 validation: roc_auc_score=0.774823
Step 6000 validation: roc_auc_score=0.775927
Step 7000 validation: roc_auc_score=0.777054
Step 8000 validation: roc_auc_score=0.778508
27%|██▋ | 4/15 [12:12<30:22, 165.66s/it, best loss: -0.7835939030962179]Step 1000 validation: roc_auc_sco
re=0.743939
Step 2000 validation: roc_auc_score=0.759478
Step 3000 validation: roc_auc_score=0.738839
Step 4000 validation: roc_auc_score=0.751084
Step 5000 validation: roc_auc_score=0.740504
Step 6000 validation: roc_auc_score=0.753612
Step 7000 validation: roc_auc_score=0.71802
Step 8000 validation: roc_auc_score=0.761025
33%|███▎ | 5/15 [17:40<37:21, 224.16s/it, best loss: -0.7835939030962179]Step 1000 validation: roc_auc_sco
re=0.74099
Step 2000 validation: roc_auc_score=0.767516
Step 3000 validation: roc_auc_score=0.767338
Step 4000 validation: roc_auc_score=0.775691
Step 5000 validation: roc_auc_score=0.768731
Step 6000 validation: roc_auc_score=0.755029
Step 7000 validation: roc_auc_score=0.767115
Step 8000 validation: roc_auc_score=0.764744
40%|████ | 6/15 [22:48<37:54, 252.71s/it, best loss: -0.7835939030962179]Step 1000 validation: roc_auc_sco
re=0.713761
Step 2000 validation: roc_auc_score=0.759518
Step 3000 validation: roc_auc_score=0.765853
Step 4000 validation: roc_auc_score=0.771976
Step 5000 validation: roc_auc_score=0.772762
Step 6000 validation: roc_auc_score=0.773206
Step 7000 validation: roc_auc_score=0.775565
Step 8000 validation: roc_auc_score=0.768521
47%|████▋ | 7/15 [27:53<35:58, 269.84s/it, best loss: -0.7835939030962179]Step 1000 validation: roc_auc_sco
re=0.717178
Step 2000 validation: roc_auc_score=0.754258
Step 3000 validation: roc_auc_score=0.767905
Step 4000 validation: roc_auc_score=0.762917
Step 5000 validation: roc_auc_score=0.766162
Step 6000 validation: roc_auc_score=0.767581
Step 7000 validation: roc_auc_score=0.770746
Step 8000 validation: roc_auc_score=0.77597
53%|█████▎ | 8/15 [30:36<27:29, 235.64s/it, best loss: -0.7835939030962179]Step 1000 validation: roc_auc_sco
re=0.74314
Step 2000 validation: roc_auc_score=0.757408
Step 3000 validation: roc_auc_score=0.76668
Step 4000 validation: roc_auc_score=0.768104
Step 5000 validation: roc_auc_score=0.746377
Step 6000 validation: roc_auc_score=0.745282
Step 7000 validation: roc_auc_score=0.74113
Step 8000 validation: roc_auc_score=0.734482
60%|██████ | 9/15 [36:53<28:00, 280.04s/it, best loss: -0.7835939030962179]Step 1000 validation: roc_auc_sco
re=0.743204
Step 2000 validation: roc_auc_score=0.76912
Step 3000 validation: roc_auc_score=0.769981
Step 4000 validation: roc_auc_score=0.784163
Step 5000 validation: roc_auc_score=0.77536
Step 6000 validation: roc_auc_score=0.779237
Step 7000 validation: roc_auc_score=0.782344
Step 8000 validation: roc_auc_score=0.779085
67%|██████▋ | 10/15 [38:23<18:26, 221.33s/it, best loss: -0.7841634210268469]Step 1000 validation: roc_auc_sc
ore=0.743565
Step 2000 validation: roc_auc_score=0.765063
Step 3000 validation: roc_auc_score=0.75284
Step 4000 validation: roc_auc_score=0.759978
Step 5000 validation: roc_auc_score=0.74255
Step 6000 validation: roc_auc_score=0.721809
Step 7000 validation: roc_auc_score=0.729863
Step 8000 validation: roc_auc_score=0.73075
73%|███████▎ | 11/15 [44:07<17:15, 258.91s/it, best loss: -0.7841634210268469]Step 1000 validation: roc_auc_sc
ore=0.695949
Step 2000 validation: roc_auc_score=0.765082
Step 3000 validation: roc_auc_score=0.756256
Step 4000 validation: roc_auc_score=0.771923
Step 5000 validation: roc_auc_score=0.758841
Step 6000 validation: roc_auc_score=0.759393
Step 7000 validation: roc_auc_score=0.765971
Step 8000 validation: roc_auc_score=0.747064
80%|████████ | 12/15 [48:54<13:21, 267.23s/it, best loss: -0.7841634210268469]Step 1000 validation: roc_auc_sc
ore=0.757871
Step 2000 validation: roc_auc_score=0.765296
Step 3000 validation: roc_auc_score=0.769748
Step 4000 validation: roc_auc_score=0.776487
Step 5000 validation: roc_auc_score=0.775009
Step 6000 validation: roc_auc_score=0.779539
Step 7000 validation: roc_auc_score=0.763165
Step 8000 validation: roc_auc_score=0.772093
87%|████████▋ | 13/15 [50:22<07:06, 213.15s/it, best loss: -0.7841634210268469]Step 1000 validation: roc_auc_sc
ore=0.720166
Step 2000 validation: roc_auc_score=0.768489
Step 3000 validation: roc_auc_score=0.782853
Step 4000 validation: roc_auc_score=0.785556
Step 5000 validation: roc_auc_score=0.78583
Step 6000 validation: roc_auc_score=0.786569
Step 7000 validation: roc_auc_score=0.779249
Step 8000 validation: roc_auc_score=0.783423
93%|█████████▎| 14/15 [51:52<02:55, 175.93s/it, best loss: -0.7865693280913189]Step 1000 validation: roc_auc_sc
ore=0.743232
Step 2000 validation: roc_auc_score=0.762007
Step 3000 validation: roc_auc_score=0.771809
Step 4000 validation: roc_auc_score=0.755023
Step 5000 validation: roc_auc_score=0.769812
Step 6000 validation: roc_auc_score=0.769867
Step 7000 validation: roc_auc_score=0.777354
Step 8000 validation: roc_auc_score=0.775313
100%|██████████| 15/15 [56:47<00:00, 227.13s/it, best loss: -0.7865693280913189]

The code below is used to print the best hyperparameters found by the hyperopt.

print("Best: {}".format(best))

Best: {'dropout': 0.3749846096922802, 'layer_sizes': 0, 'learning_rate': 0.0007544819475363869}

The hyperparameter found here may not be necessarily the best one, but gives a general idea on which parameters are
effective. To get mroe accurate results, one has to increase the number of validation epochs and the epochs the model
fit. But doing so may increase the time in finding the best hyperparameters.

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Introduction to Gaussian Processes
In the world of cheminformatics and machine learning, models are often trees (random forest, XGBoost, etc.) or artifical
neural networks (deep neural networks, graph convolutional networks, etc.). These models are known as "Frequentist"
models. However, there is another category known as Bayesian models. Today we will be experimenting with a
Bayesian model implemented in scikit-learn known as gaussian processes (GP). For a deeper dive on GP, there is a great
tutorial paper on how GP works for regression. There is also an academic paper that applies GP to a real world problem.

As a short intro, GP allows us to build up our statistical model using an infinite number of Gaussian functions over our n-
dimensional space, where n is the number of features. However, we pick these functions based on how well they fit the
data we pass it. We end up with a statistical model built from an ensemble of Gaussian functions which can actually vary
quite a bit. The result is that for points we have trained the model on, the variance in our ensemble should be very low.
For test set points close to the training set points, the variance should be higher but still low as the ensemble was
picked to predict well in its neighborhood. For points far from the training set points, however, we did not pick our
ensemble of Gaussian functions to fit them so we'd expect the variance in our ensemble to be high. In this way, we end
up with a statistical model that allows for a natural generation of uncertainty.

Colab
This tutorial and the rest in the sequences are designed to be done in Google colab. If you'd like to open this notebook in
colab, you can use the following link.

Open in Colab

Setup
The first step is to get DeepChem up and running. We recommend using Google Colab to work through this tutorial
series. You'll need to run the following commands to get DeepChem installed on your colab notebook.

%pip install --pre deepchem

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v20210319222130)
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deepchem) (1.0.2)
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em) (1.19.1)
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hem) (1.3.1)
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pandas->deepchem) (2021.3)
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es (from scikit-learn->deepchem) (2.2.0)

Gaussian Processes
As stated earlier, GP is already implemented in scikit-learn so we will be using DeepChem's scikit-learn wrapper.
SklearnModel is a subclass of DeepChem's Model class. It acts as a wrapper around a sklearn.base.BaseEstimator.

Here we import deepchem and the GP regressor model from sklearn.

import deepchem as dc
from sklearn.gaussian_process import GaussianProcessRegressor
from sklearn.gaussian_process.kernels import RBF, WhiteKernel

import numpy as np
import matplotlib.pyplot as plt

Loading data
Next we need a dataset that presents a regression problem. For this tutorial we will be using the BACE dataset from
MoleculeNet.

tasks, datasets, transformers = dc.molnet.load_bace_regression(featurizer='ecfp', splitter='random')

train_dataset, valid_dataset, test_dataset = datasets

I always like to get a close look at what the objects in my code are storing. We see that tasks is a list of tasks that we
are trying to predict. The transformer is a NormalizationTransformer that normalizes the outputs (y values) of the
dataset.

print(f'The tasks are: {tasks}')

print(f'The transformers are: {transformers}')
print(f'The transformer normalizes the outputs (y values): {transformers[0].transform_y}')

The tasks are: ['pIC50']

The transformers are: [<deepchem.trans.transformers.NormalizationTransformer object at 0x7fc04401b190>]
The transformer normalizes the outputs (y values): True

Here we see that the data has already been split into a training set, a validation set, and a test set. We will train the
model on the training set and test the accuracy of the model on the test set. If we were to do any hyperparameter
tuning, we would use the validation set. The split was ~80/10/10 train/valid/test.

print(train_dataset)
print(valid_dataset)
print(test_dataset)

Using the SklearnModel

Here we first create the model using the GaussianProcessRegressor we imported from sklearn. Then we wrap it in
DeepChem's SklearnModel. To learn more about the model, you can either read the sklearn API or run
help(GaussianProcessRegressor) in a code block.

As you see, the values I picked for the parameters seem awfully specific. This is because I needed to do some
hyperparameter tuning beforehand to get model that wasn't wildly overfitting the training set. You can learn more about
how I tuned the model in the Appendix at the end of this tutorial.

output_variance = 7.908735015054668
length_scale = 6.452349252677817
noise_level = 0.10475507755839343
kernel = output_variance**2 * RBF(length_scale=length_scale, length_scale_bounds='fixed') + WhiteKernel(noise_level
alpha = 4.989499481123432e-09

sklearn_gpr = GaussianProcessRegressor(kernel=kernel, alpha=alpha)

model = dc.models.SklearnModel(sklearn_gpr)

Then we fit our model to the data and see how it performs both on the training set and on the test set.

model.fit(train_dataset)
metric1 = dc.metrics.Metric(dc.metrics.mean_squared_error)
metric2 = dc.metrics.Metric(dc.metrics.r2_score)
print(f'Training set score: {model.evaluate(train_dataset, [metric1, metric2])}')
print(f'Test set score: {model.evaluate(test_dataset, [metric1, metric2])}')

Training set score: {'mean_squared_error': 0.0457129375800123, 'r2_score': 0.9542870624199877}

Test set score: {'mean_squared_error': 0.20503945381118496, 'r2_score': 0.7850242035806018}

Analyzing the Results

We can also visualize how well the predicted values match up to the measured values. First we need a function that
allows us to obtain both the mean predicted value and the standard deviation of the value. This is done by sampling 100
predictions from each set of inputs X and calculating the mean and standard deviation.

def predict_with_error(dc_model, X, y_transformer):

samples = model.model.sample_y(X, 100)
means = y_transformer.untransform(np.mean(samples, axis=1))
stds = y_transformer.y_stds[0] * np.std(samples, axis=1)

return means, stds

For our training set, we see a pretty good correlation between the measured values (x-axis) and the predicted values (y-
axis). Note that we use the transformer from earlier to untransform our predicted values.

y_meas_train = transformers[0].untransform(train_dataset.y)
y_pred_train, y_pred_train_stds = predict_with_error(model, train_dataset.X, transformers[0])

plt.xlim([2.5, 10.5])
plt.ylim([2.5, 10.5])
plt.scatter(y_meas_train, y_pred_train)

<matplotlib.collections.PathCollection at 0x7fc0431b45d0>

We now do the same for our test set. We see a fairly good correlation! However, it is certainly not as tight. This is
reflected in the difference between the R2 scores calculated above.

y_meas_test = transformers[0].untransform(test_dataset.y)
y_pred_test, y_pred_test_stds = predict_with_error(model, test_dataset.X, transformers[0])

plt.xlim([2.5, 10.5])
plt.ylim([2.5, 10.5])
plt.scatter(y_meas_test, y_pred_test)

<matplotlib.collections.PathCollection at 0x7fc04023b590>

We can also write a function to calculate how many of the predicted values fall within the predicted error range. This is
done by counting up how many samples have a true error smaller than its standard deviation calculated earlier. One
standard deviation is a 68% confidence interval.

def percent_within_std(y_meas, y_pred, y_std):

assert len(y_meas) == len(y_pred) and len(y_meas) == len(y_std), 'length of y_meas and y_pred must be the same'

count_within_error = 0
for i in range(len(y_meas)):
if abs(y_meas[i][0]-y_pred[i]) < y_std[i]:
count_within_error += 1

return count_within_error/len(y_meas)

For the train set, >90% of the samples are within a standard deviation. In comparison, only ~70% of the samples are
within a standard deviation for the test set. A standard deviation is a 68% confidence interval so we see that for the
training set, the uncertainty is close. However, this model overpredicts uncertainty on the training set.

percent_within_std(y_meas_train, y_pred_train, y_pred_train_stds)

0.9355371900826446

percent_within_std(y_meas_test, y_pred_test, y_pred_test_stds)

0.7368421052631579

We can also take a look at the distributions of the standard deviations for the test set predictions. We see a very roughly
Gaussian distribution in the predicted errors.

plt.hist(y_pred_test_stds)
plt.show()

For now, this is the end of our tutorial. We plan to follow up soon with a deeper dive into uncertainty estimation and in
particular, calibrated uncertainty estimation. We will see you then!

Appendix: Hyperparameter Optimization

As hyperparameter optimization is outside the scope of this tutorial, I will not explain how to use Optuna to tune
hyperparameters. But the code is still included for the sake of completeness.

%pip install optuna

import optuna

def get_model(trial):
output_variance = trial.suggest_float('output_variance', 0.1, 10, log=True)
length_scale = trial.suggest_float('length_scale', 1e-5, 1e5, log=True)
noise_level = trial.suggest_float('noise_level', 1e-5, 1e5, log=True)

params = {
'kernel': output_variance**2 * RBF(length_scale=length_scale, length_scale_bounds='fixed') + WhiteKernel(nois
'alpha': trial.suggest_float('alpha', 1e-12, 1e-5, log=True),
}

sklearn_gpr = GaussianProcessRegressor(**params)
return dc.models.SklearnModel(sklearn_gpr)

def objective(trial):
model = get_model(trial)
model.fit(train_dataset)

metric = dc.metrics.Metric(dc.metrics.mean_squared_error)
return model.evaluate(valid_dataset, [metric])['mean_squared_error']

study = optuna.create_study(direction='minimize')
study.optimize(objective, n_trials=100)

print(study.best_params)

{'output_variance': 0.38974570882583015, 'length_scale': 5.375387643239208, 'noise_level': 0.0016265333497286342

, 'alpha': 1.1273318360324618e-11}
Pytorch-Lightning Integration for DeepChem Models
In this tutorial we will go through how to setup a deepchem model inside the pytorch-lightning framework. Lightning is a
pytorch framework which simplifies the process of experimenting with pytorch models easier. A few key functionalities
offered by pytorch lightning which deepchem users can find useful are:

1. Multi-gpu training functionalities: pytorch-lightning provides easy multi-gpu, multi-node training. It also simplifies
the process of launching multi-gpu, multi-node jobs across different cluster infrastructure, e.g. AWS, slurm based
clusters.

2. Reducing boilerplate pytorch code: lightning takes care of details like, optimizer.zero_grad(), model.train(),
model.eval() . Lightning also provides experiment logging functionality, for e.g. irrespective of training on CPU,
GPU, multi-nodes the user can use the method self.log inside the trainer and it will appropriately log the metrics.

3. Features that can speed up training: half-precision training, gradient checkpointing, code profiling.

Open in Colab

Setup
This notebook assumes that you have already installed deepchem, if you have not follow the instructions at the
deepchem installation page: https://deepchem.readthedocs.io/en/latest/get_started/installation.html.
Install pytorch lightning following the instructions on lightning's home page: https://www.pytorchlightning.ai/

!pip install --pre deepchem

!pip install pytorch_lightning

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Import the relevant packages.

import deepchem as dc
from deepchem.models import GCNModel
import pytorch_lightning as pl
import torch
from torch.nn import functional as F
from torch import nn
import pytorch_lightning as pl
from pytorch_lightning.core.lightning import LightningModule
from torch.optim import Adam
import numpy as np
import torch

Deepchem Example
Below we show an example of a Graph Convolution Network (GCN). Note that this is a simple example which uses a
GCNModel to predict the label from an input sequence. We do not showcase the complete functionality of deepchem in
this example as we want to restructure the deepchem code and adapt it so that it can be easily plugged into pytorch-
lightning. This example was inspired from the GCNModel documentation present here.

Prepare the dataset: for training our deepchem models we need a dataset that we can use to train the model. Below
we prepare a sample dataset for the purposes of this tutorial. Below we also directly use the featurized to encode
examples for the dataset.

smiles = ["C1CCC1", "CCC"]

labels = [0., 1.]
featurizer = dc.feat.MolGraphConvFeaturizer()
X = featurizer.featurize(smiles)
dataset = dc.data.NumpyDataset(X=X, y=labels)

Setup the model: now we initialize the Graph Convolutional Network model that we will use in our training.

model = GCNModel(
mode='classification',
n_tasks=1,
batch_size=2,
learning_rate=0.001
)

[16:00:37] /Users/princychahal/Documents/github/dgl/src/runtime/tensordispatch.cc:43: TensorDispatcher: dlopen f

ailed: Using backend: pytorch
dlopen(/Users/princychahal/mambaforge/envs/keras_try_5/lib/python3.8/site-packages/dgl-0.8-py3.8-macosx-11.0-arm
64.egg/dgl/tensoradapter/pytorch/libtensoradapter_pytorch_1.10.2.dylib, 1): image not found

Train the model: fit the model on our training dataset, also specify the number of epochs to run.

loss = model.fit(dataset, nb_epoch=5)

print(loss)

0.18830760717391967
/Users/princychahal/mambaforge/envs/keras_try_5/lib/python3.8/site-packages/torch/autocast_mode.py:141: UserWarn
ing: User provided device_type of 'cuda', but CUDA is not available. Disabling
warnings.warn('User provided device_type of \'cuda\', but CUDA is not available. Disabling')

Pytorch-Lightning + Deepchem example

Now we will look at an example of the GCN model adapt for Pytorch-Lightning. For using Pytorch-Lightning there are two
important components:

1. LightningDataModule : This module defines who the data is prepared and fed into the model so that the model
can use it for training. The module defines the train dataloader function which are directly used by the trainer to
generate data for the LightningModule . To learn more about the LightningDataModule refer to the
datamodules documentation.
2. LightningModule : This module defines the training, validation steps for our model. We can use this module to
initialize our model based on the hyperparameters. There are a number of boilerplate functions which we use
directly to track our experiments, for example we can save all the hyperparameters that we used for training using
the self.save_hyperparameters() method. For more details on how to use this module refer to the
lightningmodules documentation.

Setup the torch dataset: Note that here we need to create a custome SmilesDataset so that we can easily
interface with the deepchem featurizers. For this interface we need to define a collate method so that we can create
batches for the dataset.

# prepare LightningDataModule
class SmilesDataset(torch.utils.data.Dataset):
def __init__(self, smiles, labels):
assert len(smiles) == len(labels)
featurizer = dc.feat.MolGraphConvFeaturizer()
X = featurizer.featurize(smiles)
self._samples = dc.data.NumpyDataset(X=X, y=labels)

def __len__(self):
return len(self._samples)

def getitem(self, index):

return (
self._samples.X[index],
self._samples.y[index],
self._samples.w[index],
)

class SmilesDatasetBatch:
def __init__(self, batch):
X = [np.array([b[0] for b in batch])]
y = [np.array([b[1] for b in batch])]
w = [np.array([b[2] for b in batch])]
self.batch_list = [X, y, w]

def collate_smiles_dataset_wrapper(batch):
return SmilesDatasetBatch(batch)

Create the GCN specific lightning module: in this part we use an object of the SmilesDataset created above to
create the SmilesDatasetModule

class SmilesDatasetModule(pl.LightningDataModule):
def __init__(self, train_smiles, train_labels, batch_size):
super().__init__()
self._train_smiles = train_smiles
self._train_labels = train_labels
self._batch_size = batch_size

def setup(self, stage):

self.train_dataset = SmilesDataset(
self._train_smiles,
self._train_labels,
)

def train_dataloader(self):
return torch.utils.data.DataLoader(
self.train_dataset,
batch_size=self._batch_size,
collate_fn=collate_smiles_dataset_wrapper,
shuffle=True,
)

Create the lightning module: in this part we create the GCN specific lightning module. This class specifies the logic
flow for the training step. We also create the required models, optimizers and losses for the training flow.

# prepare the LightningModule

class GCNModule(pl.LightningModule):
def __init__(self, mode, n_tasks, learning_rate):
super().__init__()
self.save_hyperparameters(
"mode",
"n_tasks",
"learning_rate",
)
self.gcn_model = GCNModel(
mode=self.hparams.mode,
n_tasks=self.hparams.n_tasks,
learning_rate=self.hparams.learning_rate,
)
self.pt_model = self.gcn_model.model
self.loss = self.gcn_model._loss_fn

def configure_optimizers(self):
return self.gcn_model.optimizer._create_pytorch_optimizer(
self.pt_model.parameters(),
)

def training_step(self, batch, batch_idx):

batch = batch.batch_list
inputs, labels, weights = self.gcn_model._prepare_batch(batch)
outputs = self.pt_model(inputs)

if isinstance(outputs, torch.Tensor):
outputs = [outputs]
if self.gcn_model._loss_outputs is not None:
outputs = [outputs[i] for i in self.gcn_model._loss_outputs]

loss_outputs = self.loss(outputs, labels, weights)

self.log(
"train_loss",
loss_outputs,
on_epoch=True,
sync_dist=True,
reduce_fx="mean",
prog_bar=True,
)

return loss_outputs

Create the relevant objects

# create module objects

smiles_datasetmodule = SmilesDatasetModule(
train_smiles=["C1CCC1", "CCC", "C1CCC1", "CCC", "C1CCC1", "CCC", "C1CCC1", "CCC", "C1CCC1", "CCC"],
train_labels=[0., 1., 0., 1., 0., 1., 0., 1., 0., 1.],
batch_size=2,
)

gcnmodule = GCNModule(
mode="classification",
n_tasks=1,
learning_rate=1e-3,
)

Lightning Trainer
Trainer is the wrapper which builds on top of the LightningDataModule and LightningModule . When constructing
the lightning trainer you can also specify the number of epochs, max-steps to run, number of GPUs, number of nodes to
be used for trainer. Lightning trainer acts as a wrapper over your distributed training setup and this way you are able to
build your models in a way you would build them in a simple way for your local runs.

trainer = pl.Trainer(
max_epochs=5,
)

GPU available: False, used: False

TPU available: False, using: 0 TPU cores
IPU available: False, using: 0 IPUs

Call the fit function to run model training

# train
trainer.fit(
model=gcnmodule,
datamodule=smiles_datasetmodule,
)

| Name | Type | Params

----------------------------------
0 | pt_model | GCN | 29.4 K
----------------------------------
29.4 K Trainable params
0 Non-trainable params
29.4 K Total params
0.118 Total estimated model params size (MB)
/Users/princychahal/mambaforge/envs/keras_try_5/lib/python3.8/site-packages/pytorch_lightning/trainer/data_loadi
ng.py:132: UserWarning: The dataloader, train_dataloader, does not have many workers which may be a bottleneck.
Consider increasing the value of the `num_workers` argument` (try 8 which is the number of cpus on this machine)
in the `DataLoader` init to improve performance.
rank_zero_warn(
/Users/princychahal/mambaforge/envs/keras_try_5/lib/python3.8/site-packages/pytorch_lightning/trainer/data_loadi
ng.py:428: UserWarning: The number of training samples (5) is smaller than the logging interval Trainer(log_ever
y_n_steps=50). Set a lower value for log_every_n_steps if you want to see logs for the training epoch.
rank_zero_warn(
Training: 0it [00:00, ?it/s]
Compiling Deepchem Torch Models
Deep Learning models typically involve millions or even billions of parameters (as in the case of LLMs) that need to be
fine-tuned through an iterative training processes. During training, these models process vast amounts of data to learn
patterns and features effectively. This data-intensive nature, combined with the computational complexity of operations
like matrix multiplications and backpropagation, leads to lengthy training times that can span days, weeks, or even
months on standard hardware. Additionally, the need for multiple training runs to experiment with the different model
and hyperparameter configurations further extends the overall development time.

Effective optimization techniques can significantly reduce training times, lower computational costs, and improve model
performance. This makes optimization particularly crucial in research and industrial settings where faster iterations can
accelerate scientific discoveries, product development, and the deployment of AI solutions. Moreover, as models grow
larger and more sophisticated, optimization plays a vital role in making advanced AI accessible and practical for a wider
range of applications and environments.

To address the need for optimization of Deep Larning models and as an improvement over existing methods, PyTorch
introduced the torch.compile() function in PyTorch 2.0 to allow faster training and inference of the models.
torch.compile() works by compiling PyTorch code into optimised kernels using a JIT(Just in Time) compiler. Different
models show varying levels of improvement in run times depending on their architecture and batch size when compiled.
Compared to existing methods like TorchScript or FX tracing, compile() also offers advantages such as the ability to
handle arbitrary Python code and conditional graph-breaking flow of the inputs to the models. This allows compile() to
work with minimal or no code modification to the model.

DeepChem has builtin support for compiling PyTorch models using torch.compile() and using this feature, users can
efficiently run PyTorch models and achieve significant performance gains. This tutorial contains the steps for compiling
DeepChem PyTorch models, benchmarking and evaluating their performance with the uncompiled models.

NOTE: DeepChem contains many models with varying architecture and complexity. Not all models will show
significant improvements in run times when compiled. It is recommended to test the models with and
without compilation to determine the performance improvements.

Colab
This tutorial and the rest in this sequence can be done in Google colab. If you'd like to open this notebook in colab, you
can use the following link.

Open in Colab

Compilation Process
This section gives an introductory explanation about the compilation process of PyTorch models and assumes prior
knowledge about forward pass, backward pass and computational graphs in neural networks. If you're unfamiliar with
these concepts, you can refer to these slides for a basic understanding. Alternatively, you can proceed to the next
section to learn how to compile and benchmark DeepChem models without delving into the internal details of the
compilation process.
Image taken from PyTorch2.0 Introductory Blog

The compilation process is split into multiple steps which uses many new technologies that were introduced in PyTorch
2.0. The process is as follows:

1. Graph Acquisition: During the compilation process, TorchDynamo and AOTAutograd are used for capturing the
forward and backward pass graphs respectively. AOTAutograd allows the backward graph to be captured ahead of
time without needing a backward pass to be performed.

2. Graph Lowering: The captured graph that could be composed of the 2000+ PyTorch operators is lowered into a
collection of ~250 Prim and ~750 ATen operators.

3. Graph Compilation: In this step optimised low-level kernels are generated for the target accelerator using a
suitable backend compiler. TorchInductor is the default backend compiler used for this purpose.

Deepchem uses the torch.compile() function that implements all the above steps internally to compile the models.
The compiled model can be used for training, evaluation and inference.

For more information on the compilation process, refer to PyTorch2.0 Introductory Blog that does a deep dive into the
compilation process, technical decisions and future features for the compile function. You can also refer to the
Huggingface blog, Optimize inference using torch.compile() that benchmarks many common PyTorch models and shows
the performance improvements when compiled.

Compiling Models
The compile function is only available in DeepChem for models that use PyTorch as the backend (i.e inherits
TorchModel class). You can see the complete list of models that are available in DeepChem and their backends in the
DeepChem Documentation here.

This tutorial contains the steps to load a DeepChem model, compile it and evaluate the performance improvements
when compiled for both training and inference. Refer to the documentation of DeepChem's compile function to read
more about the different parameters you can pass to the function and their usage.

If you just want to compile the model, you can add the line model.compile() after initialising the model. You DO NOT
have to make any changes to the rest of your code.

Some of the things to keep in mind when compiling models are:

1. Selecting the right mode: The modes can be default , reduce-overhead , max-autotune or max-autotune-
no-cudagraphs . Out of this reduce-overhead and max-autotune modes requires triton to be installed. Refer
to the PyTorch docs on torch.compile for more information on the modes.

2. Setting fullgraph parameter: If True (default False ), torch.compile will require that the entire function be
capturable into a single graph. If this is not possible (that is, if there are graph breaks), then the function will raise
an error.

3. Experimenting with different parameter configuration: Different parameter configurations can give different
speedups based on the model, batch size and the device used for training/inference. Experiment with a few
parameter combinations to check which one gives better results.

In this tutorial, we will be using DMPNN model and Freesolv Dataset for training and inference of the models.

!pip install --pre deepchem

!pip install torch_geometric #required for DMPNN model
!pip install triton #required for reduce-overhead mode

Collecting deepchem
Downloading deepchem-2.8.1.dev20240624214143-py3-none-any.whl (1.1 MB)
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Installing collected packages: rdkit, deepchem
Successfully installed deepchem-2.8.1.dev20240624214143 rdkit-2024.3.1
Collecting torch_geometric
Downloading torch_geometric-2.5.3-py3-none-any.whl (1.1 MB)
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import torch

import datetime
import numpy as np
import deepchem as dc

import matplotlib.pyplot as plt

WARNING:deepchem.feat.molecule_featurizers.rdkit_descriptors:No normalization for SPS. Feature removed!

WARNING:deepchem.feat.molecule_featurizers.rdkit_descriptors:No normalization for AvgIpc. Feature removed!
WARNING:tensorflow:From /usr/local/lib/python3.10/dist-packages/tensorflow/python/util/deprecation.py:588: calli
ng function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_sha
pes is deprecated and will be removed in a future version.
Instructions for updating:
experimental_relax_shapes is deprecated, use reduce_retracing instead
WARNING:deepchem.models.torch_models:Skipped loading modules with pytorch-geometric dependency, missing a depend
ency. No module named 'dgl'
WARNING:deepchem.models:Skipped loading modules with pytorch-lightning dependency, missing a dependency. No modu
le named 'lightning'
WARNING:deepchem.models:Skipped loading some Jax models, missing a dependency. No module named 'haiku'

torch._dynamo.config.cache_size_limit = 64

tasks, datasets, transformers = dc.molnet.load_freesolv(featurizer=dc.feat.DMPNNFeaturizer(), splitter='random')

train_dataset, valid_dataset, test_dataset = datasets
len(train_dataset), len(valid_dataset), len(test_dataset)

model = dc.models.DMPNNModel()

The below line is the only addition you have to make to the code for compiling the model. You can pass in the other
arguments too to the compile() function if they are required.

model.compile()

/usr/lib/python3.10/multiprocessing/popen_fork.py:66: RuntimeWarning: os.fork() was called. os.fork() is incompa

tible with multithreaded code, and JAX is multithreaded, so this will likely lead to a deadlock.
self.pid = os.fork()

model.fit(train_dataset, nb_epoch=10)

metrics = [dc.metrics.Metric(dc.metrics.mean_squared_error)]
print(f"Training MSE: {model.evaluate(train_dataset, metrics=metrics)}")
print(f"Validation MSE: {model.evaluate(valid_dataset, metrics=metrics)}")
print(f"Test MSE: {model.evaluate(test_dataset, metrics=metrics)}")

Training MSE: {'mean_squared_error': 0.04699941161198689}

Validation MSE: {'mean_squared_error': 0.18010469643557037}
Test MSE: {'mean_squared_error': 0.043559911545479245}

Benchmarking model Speedups

This section contains the steps for benchmarking the performance of models after compilation process for both training
and inference. We are using the same model(DMPNN) and dataset(FreSolv) in this section too. The steps for compilation
and benchmarking is same for other models as well.

To account for the initial performance overhead of kernel compilation in compiled models, median values are employed
as the performance metric throughout the tutorial for calculating speedup.

The below two functions, time_torch_function and get_time_track_callback can be used for tracking the time
taken for inference and training respectively.

The implementation of time_torch_function is taken from the PyTorch official torch.compile tutorial here.

We use get_time_track_callback to make a callback that can track the time taken for each batch during training as
DeepChem does not provide a direct way to track the time taken per batch during training. We can use this callback by
passing it as an argument to model.fit() function.

def time_torch_function(fn):
start = torch.cuda.Event(enable_timing=True)
end = torch.cuda.Event(enable_timing=True)
start.record()
result = fn()
end.record()
torch.cuda.synchronize()
return result, start.elapsed_time(end) / 1000

track_dict = {}
prev_time_dict = {}
def get_time_track_callback(track_dict, track_name, track_interval):
track_dict[track_name] = []
prev_time_dict[track_name] = datetime.datetime.now()
def callback(model, step):
if step % track_interval == 0:
elapsed_time = datetime.datetime.now() - prev_time_dict[track_name]
track_dict[track_name].append(elapsed_time.total_seconds())
prev_time_dict[track_name] = datetime.datetime.now()
return callback

Tracking Training Time

model = dc.models.DMPNNModel()
model_compiled = dc.models.DMPNNModel()
model_compiled.compile(mode='reduce-overhead')

track_interval = 20
eager_dict_name = "eager_train"
compiled_dict_name = "compiled_train"

eager_train_callback = get_time_track_callback(track_dict, eager_dict_name, track_interval)

model.fit(train_dataset, nb_epoch=10, callbacks=[eager_train_callback])

compiled_train_callback = get_time_track_callback(track_dict, compiled_dict_name, track_interval)

model_compiled.fit(train_dataset, nb_epoch=10, callbacks=[compiled_train_callback])

0.06506308714548746

eager_train_times = track_dict[eager_dict_name]
compiled_train_times = track_dict[compiled_dict_name]

print(f"Eager Times (first 15): {[f'{t:.3f}' for t in eager_train_times[:15]]}")

print(f"Compiled Times (first 15): {[f'{t:.3f}' for t in compiled_train_times[:15]]}")
print(f"Total Eager Time: {sum(eager_train_times)}")
print(f"Total Compiled Time: {sum(compiled_train_times)}")
print(f"Eager Median: {np.median(eager_train_times)}")
print(f"Compiled Median: {np.median(compiled_train_times)}")
print(f"Median Speedup: {((np.median(eager_train_times) / np.median(compiled_train_times)) - 1) * 100:.2f}%")

Eager Times (first 15): ['1.067', '0.112', '0.093', '0.097', '0.102', '0.098', '0.095', '0.097', '0.099', '0.098
', '0.097', '0.103', '0.095', '0.103', '0.096']
Compiled Times (first 15): ['29.184', '21.463', '11.503', '13.742', '1.951', '5.595', '7.568', '8.201', '7.761',
'0.083', '7.087', '2.421', '1.961', '0.079', '1.948']
Total Eager Time: 29.176121000000023
Total Compiled Time: 243.32460400000022
Eager Median: 0.100118
Compiled Median: 0.0843535
Median Speedup: 18.69%

x_vals = np.arange(1, len(eager_train_times) + 1) * track_interval

plt.plot(x_vals, eager_train_times, label="Eager")
plt.plot(x_vals, compiled_train_times, label="Compiled")
plt.yscale('log', base= 10)
plt.ylabel('Time (s)')
plt.xlabel('Batch Iteration')
plt.legend()
plt.show()
Looking at the graph, there is a significant difference in the time taken for the compiled and uncompiled versions of the
model for the starting many steps. After that the time taken by the compiled model stabilises below the uncompiled
model. This is because the compilation is done JIT when the model is first run and the optimized kernels are generated
after a few passes.

Tracking Inference Time

model = dc.models.DMPNNModel()
model_compiled = dc.models.DMPNNModel()
model_compiled.compile(mode='reduce-overhead')

iters = 100

eager_predict_times = []
compiled_predict_times = []

for i in range(iters):
for X, y, w, ids in test_dataset.iterbatches(64, pad_batches=True):
with torch.no_grad():
_, eager_time = time_torch_function(lambda: model.predict_on_batch(X))
_, compiled_time = time_torch_function(lambda: model_compiled.predict_on_batch(X))

eager_predict_times.append(eager_time)
compiled_predict_times.append(compiled_time)

print(f"Eager Times (first 15): {[f'{t:.3f}' for t in eager_predict_times[:15]]}")

print(f"Compiled Times (first 15): {[f'{t:.3f}' for t in compiled_predict_times[:15]]}")
print(f"Total Eager Time: {sum(eager_predict_times)}")
print(f"Total Compiled Time: {sum(compiled_predict_times)}")
print(f"Eager Median: {np.median(eager_predict_times)}")
print(f"Compiled Median: {np.median(compiled_predict_times)}")
print(f"Median Speedup: {((np.median(eager_predict_times) / np.median(compiled_predict_times)) - 1) * 100:.2f}%")

Eager Times (first 15): ['0.170', '0.173', '0.161', '0.160', '0.160', '0.165', '0.158', '0.159', '0.164', '0.161
', '0.162', '0.154', '0.159', '0.161', '0.162']
Compiled Times (first 15): ['47.617', '1.168', '26.927', '0.127', '0.134', '0.138', '0.130', '0.130', '0.133', '
0.125', '0.130', '0.132', '0.139', '0.128', '0.133']
Total Eager Time: 35.297711242675796
Total Compiled Time: 104.20891365814221
Eager Median: 0.1617226104736328
Compiled Median: 0.1332385482788086
Median Speedup: 21.38%

plt.plot(eager_predict_times, label= "Eager")

plt.plot(compiled_predict_times, label= "Compiled")
plt.ylabel('Time (s)')
plt.xlabel('Batch Iteration')
plt.yscale('log', base= 10)
plt.legend()

<matplotlib.legend.Legend at 0x7c7a040c9c30>
As with the results we got training, the first few runs for inference also takes significantly more time due to the same
reason as mentioned before.

Congratulations! Time to join the Community!

Star DeepChem on GitHub

This helps build awareness of the DeepChem project and the tools for open source drug discovery that we're trying to
build.

Join the DeepChem Discord

Colab
This tutorial and the rest in this sequence can be done in Google colab. If you'd like to open this notebook in colab, you
can use the following link.

Open in Colab

!pip install --pre deepchem

We can now import the deepchem package to play with.

import deepchem as dc
dc.__version__

'2.4.0-rc1.dev'

Let's take a look at a dataset that has been featurized with ECFP.

tasks, datasets, transformers = dc.molnet.load_tox21(featurizer='ECFP')

train_dataset, valid_dataset, test_dataset = datasets
print(train_dataset)

Let's also take a look at the weights array.

Training a Model on Fingerprints

model = dc.models.MultitaskClassifier(n_tasks=12, n_features=1024, layer_sizes=[1000])

Let's train and evaluate the model.

import numpy as np

training set score: {'roc_auc_score': 0.9550063590563469}

test set score: {'roc_auc_score': 0.7781819573695475}

Not bad performance for such a simple model and featurization. More sophisticated models do slightly better on this
dataset, but not enormously better.

Congratulations! Time to join the Community!

Star DeepChem on GitHub

This helps build awareness of the DeepChem project and the tools for open source drug discovery that we're trying to
build.

Join the DeepChem Gitter

@manual{Intro4,
title={Molecular Fingerprints},
organization={DeepChem},
author={Ramsundar, Bharath},
howpublished = {\url{https://github.com/deepchem/deepchem/blob/master/examples/tutorials/Molecular_Fingerprints.ipyn
year={2021},
}
Going Deeper On Molecular Featurizations
One of the most important steps of doing machine learning on molecular data is transforming the data into a form
amenable to the application of learning algorithms. This process is broadly called "featurization" and involves turning a
molecule into a vector or tensor of some sort. There are a number of different ways of doing that, and the choice of
featurization is often dependent on the problem at hand. We have already seen two such methods: molecular
fingerprints, and ConvMol objects for use with graph convolutions. In this tutorial we will look at some of the others.

Colab
This tutorial and the rest in this sequence can be done in Google colab. If you'd like to open this notebook in colab, you
can use the following link.

Open in Colab

!pip install -qq --pre deepchem

import deepchem
import warnings
warnings.filterwarnings('ignore')
deepchem.__version__

'2.6.0.dev'

Featurizers
In DeepChem, a method of featurizing a molecule (or any other sort of input) is defined by a Featurizer object. There
are three different ways of using featurizers.

2. You also can create a Featurizer and directly apply it to molecules. For example:

import deepchem as dc

featurizer = dc.feat.CircularFingerprint()
print(featurizer(['CC', 'CCC', 'CCO']))

[[0. 0. 0. ... 0. 0. 0.]

3. When creating a new dataset with the DataLoader framework, you can specify a Featurizer to use for processing the
data. We will see this in a future tutorial.

Let's print the values of the first ten descriptors for propane.

from rdkit.Chem.Descriptors import descList

Of course, there are many more descriptors than this.

print('The number of descriptors present is: ', len(features))

The number of descriptors present is: 210

WeaveFeaturizer and MolGraphConvFeaturizer

The Coulomb matrix is one popular featurization for molecular conformations. Recall that the electrostatic Coulomb
interaction between two charges is proportional to

where

and

are the charges and

is the distance between them. For a molecule with

atoms, the Coulomb matrix is a

from rdkit import Chem

It only found a single conformer. This shouldn't be surprising, since propane is a very small molecule with hardly any
flexibility. Let's try adding another carbon.

butane_mol = generator.generate_conformers(Chem.MolFromSmiles('CCCC'))
print("Number of available conformers for butane: ", len(butane_mol.GetConformers()))