diff --git a/README.md b/README.md index 3acfd02..2d00970 100644 --- a/README.md +++ b/README.md @@ -6,8 +6,9 @@ [![PyPI version](https://badge.fury.io/py/ecnet.svg)](https://badge.fury.io/py/ecnet) [![status](http://joss.theoj.org/papers/f556afbc97e18e1c1294d98e0f7ff99f/status.svg)](http://joss.theoj.org/papers/f556afbc97e18e1c1294d98e0f7ff99f) [![GitHub license](https://img.shields.io/badge/license-MIT-blue.svg)](https://raw.githubusercontent.com/TJKessler/ECNet/master/LICENSE.txt) +[![Documentation Status](https://readthedocs.org/projects/ecnet/badge/?version=latest)](https://ecnet.readthedocs.io/en/latest/?badge=latest) -**ECNet** is an open source Python package for creating scalable, retrainable and deployable machine learning projects, with a focus on fuel property prediction. An ECNet __project__ is considered a collection of __builds__, and each build is a collection of __nodes__. Nodes are neural networks that have been selected from a pool of candidate neural networks, where the pool's goal is to optimize certain learning criteria (for example, performing optimially on unseen data). Each node contributes a prediction derived from input data, and these predictions are averaged to calculate the build's final prediction. Using multiple nodes allows a build to learn from a variety of learning and validation sets, which can reduce the build's prediction error. Projects can be saved and reused at a later time allowing additional training and deployable predictive models. +**ECNet** is an open source Python package for creating scalable, retrainable and deployable machine learning projects with a focus on fuel property prediction. An ECNet __project__ is considered a collection of __pools__, where each pool contains a neural network that has been selected from a group of __candidate__ neural networks. Candidates are selected to represent pools based on their ability to optimize certain learning criteria (for example, performing optimially on unseen data). Each pool contributes a prediction derived from input data, and these predictions are averaged to calculate the project's final prediction. Using multiple pools allows a project to learn from a variety of learning and validation sets, which can reduce the project's prediction error. Projects can be saved and reused at a later time allowing additional training and deployable predictive models. [T. Sennott et al.](https://doi.org/10.1115/ICEF2013-19185) have shown that neural networks can be applied to cetane number prediction with relatively little error. ECNet provides scientists an open source tool for predicting key fuel properties of potential next-generation biofuels, reducing the need for costly fuel synthesis and experimentation. @@ -22,332 +23,9 @@ Future plans for ECNet include: - a graphical user interface - implementing neural network neuron diagnostics - maybe it's not a black box after all 🤔 -# Installation: +# Installation and Usage -### Prerequisites: -- Have Python 3.5/3.6 installed -- Have the ability to install Python packages - -### Method 1: pip -If you are working in a Linux/Mac environment: -``` -sudo pip install ecnet -``` - -Alternatively, in a Windows or virtualenv environment: -``` -pip install ecnet -``` - -Note: if multiple Python releases are installed on your system (e.g. 2.7 and 3.6), you may need to execute the correct version of pip. For Python 3.6, change **"pip install ecnet"** to **"pip3 install ecnet"**. - -### Method 2: From source -Download the ECNet repository, navigate to the download location on the command line/terminal, and execute: -``` -python setup.py install -``` - -Additional package dependencies (TensorFlow, NumPy, PyYaml, ecabc, PyGenetics, ColorLogging) will be installed during the ECNet installation process. If raw performance is your thing, consider building numerical packages like TensorFlow and NumPy from source. - -To update your version of ECNet to the latest release version, use: -``` -pip install --upgrade ecnet -``` - -# Usage: - -ECNet operates using a **Server** object that interfaces with data utility classes, error calculation functions, and neural network creation classes. The Server object handles importing data and model creation for your project, and serves the data to the model. Configurable variables for neural networks, such as learning rate, number of neurons per hidden layer, activation functions for hidden/input/output layers, and number of training epochs are found in a **.yml** configuration file. - -## Configuration .yml file format and variables - -Here is a configuration .yml file we use for cetane number predictions: - -```yml ---- -learning_rate: 0.1 -keep_prob: 1.0 -hidden_layers: -- - 32 - - relu -- - 32 - - relu -input_activation: relu -output_activation: linear -train_epochs: 500 -validation_max_epochs: 10000 -``` - -Here are brief explanations of each of these variables: - -| Variable Name | Format/Type | Description | -|----------------------- |------------------------------------ |------------------------------------------------------------------------------------------------------------------------------------------ | -| learning_rate | float, > 0.0 | Neural network learning rate (AdamOptimizer algorithm) | -| keep_prob | float, > 0.0, <= 1.0 | Probability that a neuron in the hidden layers is not subjected to dropout | -| hidden_layers | [[num_0, act_0],...[num_N, act_N]] | Architecture of hidden layers; num_X is the number of neurons, act_X is the activation function ('relu', 'sigmoid', 'softmax', 'linear') | -| input_activation | string | Activation function of the NN's input layer ('relu', 'sigmoid', 'softmax', 'linear') | -| output_activation | string | Activation function of the NN's output layer ('relu', 'sigmoid', 'softmax', 'linear') | -| train_epochs | int, > 0 | Number of training iterations (epochs), if not validating during training | -| validation_max_epochs | int, > 0 | Maximum number of training epochs allowed, if validating during training | - -## Using the Server object - -To get started, create a Python script to handle your task and copy an ECNet-formatted CSV database file to your working directory. The Server object will create a default configuration file if an existing one is not specified or found. Example scripts, configuration files, and databases are provided ([examples/config](https://github.com/TJKessler/ECNet/tree/master/examples), [databases](https://github.com/TJKessler/ECNet/tree/master/databases)). - -Your first steps are importing the Server object, initializing the Server and importing some data: - -```python -from ecnet import Server - -# Initialize a Server -sv = Server() - -# If 'config.yml' does not already exist in your working directory, it will be created with -# default values; to specify another configuration file, use the config_filename argument -sv = Server(config_filename='my_model_configuration.yml') - -# By default, the Server will log build/selection progress to the console. To disable logging, -# set the "log_level" argument to 'disable': -sv = Server(config_filename='my_model_configuration.yml', log_level='disable') - -# You can set the log level to 'disable', 'debug', 'info', 'warn', 'error', 'crit'; the level -# is set to info by default -sv.log_level = 'debug' - -# If file logging is desired, you can specify a directory to save your logs: -sv = Server(config_filename='my_model_configuration.yml', log_dir='path/to/my/log/directory') - -# File logging is disabled until a log_dir is supplied; you can disable file logging with: -sv.log_dir = None - -# Or change the directory: -sv.log_dir = 'path/to/my/new/log/directory' - -# You can utilize parallel processing (multiprocessing) for model construction, input parameter -# tuning and hyperparameter optimization: -sv = Server(config_filename='my_model_configuration.yml', num_processes=4) -sv.num_processes = 8 - -# Import an ECNet-formatted CSV database, randomly assign data set assignments (proportions of -# 70% learn, 20% validation, 10% test) -sv.import_data( - 'my_data.csv', - sort_type='random', - data_split=[0.7, 0.2, 0.1] -) - -# You can specify set assignments in an ECNet formatted database; to use data set assignments -# specified in the input database, set the sort_type argument to 'explicit' -sv.import_data( - 'my_data.csv', - sort_type='explicit' -) -``` - -You can change all the model configuration variables from your Python script, without having to edit and reopen your configuration .yml file: - -```python -# Configuration variables are found in the server's 'vars' dictionary -sv.vars['learning_rate'] = 0.05 -sv.vars['keep_prob'] = 0.75 -sv.vars['hidden_layers'] = [[32, 'relu'], [32, 'relu']] -sv.vars['validation_max_epochs'] = 10000 -``` - -Optimal input dimensionality, i.e. finding a balance between runtime and precision/accuracy, is often beneficial. ECNet has a few tools to help out with this. To limit input dimensionality to a specified number of input parameters, ECNet utilizes an iterative inclusion (add, pair and retain) method and a genetic algorithm: - -```python -# To limit input dimensionality using iterative inclusion, call limit_input_parameters and -# supply a desired dimension -sv.limit_input_parameters(15) - -# You can save an ECNet-formatted database once limiting is complete -sv.limit_input_parameters(15, output_filename='my_limited_database.csv') - -# To limit input dimensionality using a genetic algorithm, supply the use_genetic argument, -# the size of the population and the number of generations to run the algorithm for -sv.limit_input_parameters( - 15, - use_genetic=True, - population_size=50, - num_generations=10 -) - -# You have the option to shuffle learning/validation/testing data for each population member -sv.limit_input_parameters( - 15, - use_genetic=True, - population_size=50, - num_generations=10, - shuffle=True, - data_split=[0.7, 0.2, 0.1] -) -``` - -Optimal hyperparameters are essential for mapping inputs to outputs during neural network -training. ECNet utilizes an artificial bee colony, [ECabc](https://github.com/ecrl/ecabc), to optimize hyperparameters such as -learning rate, dropout rate, maximum number of epochs during validation training, and the size -(number of neurons) of each hidden layer. - - -```python -# Tune hyperparameters for 50 iterations (bee cycles) with 50 employer bees -sv.tune_hyperparameters(num_iterations=50, num_employers=50) - -# The fitness function handed to the bees calculates mean absolute error; you can halt tuning -# if the mean absolute error falls below a specified threshold -sv.tune_hyperparameters(target_score='2.5', num_employers=50) -``` - -ECNet is able to create an ensemble of neural networks (candidates chosen from nodes) to -predict for a final model (build). A runtime with multiple builds/nodes/candidates is called -a project. Projects can be saved and used at a later time. - - -```python -# Create a project 'my_project' with 10 builds, 5 nodes/build, and 75 candidates/node; if this -# method is not called, only one neural network will be created during training -sv.create_project( - 'my_project', - num_builds=10, - num_nodes=5, - num_candidates=75, -) - -# Train neural networks using the number of epochs in your configuration file -sv.train_model() - -# To use periodic validation (training halts when validation set performance stops improving), -# supply the validate argument -sv.train_model(validate=True) - -# We can shuffle either 'train' (learning and validation) or 'all' sets with the shuffle -# argument and a data split -sv.train_model( - validation=True, - shuffle='train', - data_split=[0.7, 0.2, 0.1] -) - -# If you are using a project, select the best performing neural networks based on test set -# performance -sv.select_best(dset='test') - -# You can select based on 'learn', 'valid', 'train', 'test' or None (all) set performances -sv.select_best(dset='train') - -# Save your project -sv.save_project() - -# You can save it with a name other than the one assigned -sv.save_project(filename='path/to/my/save.prj') - -# A project will have a folder structure with all your neural networks in your working directory; -# if your script is complete and you are done with the project, you can remove it (don't use -# this if you want to use the models in the same script!) -sv.save_project(clean_up=True) - -# Predict values for the test data set -test_results = sv.use_model(dset='test') - -# You can predict for 'learn', 'valid', 'train', 'test', or None (all) sets -test_results = sv.use_model(dset='train') - -# If you want to save these results to a CSV file, supply the output_filename argument -sv.use_model(dset='test', output_filename='my/test/results.csv') - -# Calculates errors for the test set (any combination of these error functions can be supplied as -# arguments, and any dset listed above) -test_errors = sv.calc_error('rmse','r2','mean_abs_error','med_abs_error', dset='test') -print(test_errors) -``` - -Once you save a project, the .prj file can be used at a later time: - -```python -from ecnet.server import Server - -# Specify a 'project_file' argument to open a preexisting project -sv = Server(project_file='my_project.prj') - -# Open an ECNet database with new data -sv.import_data('new_data.csv') - -# Save results to output file -# - NOTE: no 'dset' argument for 'use_model' defaults to using all currently loaded data -sv.use_model(output_filename='my/new/test/results.csv') -``` -To view more examples of common ECNet tasks such as hyperparameter optimization and input dimensionality reduction, view the [examples](https://github.com/tjKessler/ecnet/tree/master/examples) directory. For additional documentation on Server methods and lower-level usage view the README in the [ecnet](https://github.com/tjkessler/ecnet/tree/master/ecnet) directory. - -# Database Format: - -ECNet databases are comma-separated value (CSV) formatted files that provide information such as the ID of each data point, an optional explicit sort type, various strings and groups to identify data points, target values and input parameters. Row 1 is used to identify which columns are used for ID, explicit sorting assignment, various strings and groups, and target and input data, and row 2 contains the names of these strings/groups/targets/inputs. Additional rows are data points. - -The [databases](https://github.com/TJKessler/ECNet/tree/master/databases) directory contains databases for cetane number, cloud point, pour point and yield sooting index, as well as a database template. - -You can create an ECNet-formatted database with molecule names or SMILES and (optionally) target values. The following programs must be installed for you to do so: -- [Open Babel](http://openbabel.org/wiki/Main_Page) software -- [Java JRE](https://www.oracle.com/technetwork/java/javase/downloads/jre8-downloads-2133155.html) version 6 and above - -Supplied names or SMILES must exist in a text file, one entry per line: -``` -Acetaldehyde -Acetaldehyde dimethyl acetal -Acetic acid -Acetic anhydride -Acetol -Acetone -Acetonitrile -Acetonylacetone -``` - -If target values are supplied, they must also exist in a text file (of equal length to the supplied names or SMILES): -``` -70 -147 -244 -284 -295 -133 -180 -376 -``` - -The database can then be constructed with: -```python -from ecnet.tools import create_db - -create_db('names.txt', 'my_database.csv', targets='targets.txt') -``` - -If SMILES strings are supplied instead of names: -```python -from ecnet.tools import create_db - -create_db('smiles.txt', 'my_database.csv', targets='targets.txt', form='smiles') -``` - -Your database's DATAID column (essentially Bates numbers for each molecule) will increment starting at 0001: - -| DATAID | -|-------- | -| DATAID | -| 0001 | -| 0002 | -| 0003 | - -If a prefix is desired for these values, specify it with: -```python -from ecnet.tools import create_db - -create_db('names.txt', 'my_database.csv', targets='targets.txt', id_prefix='MOL') -``` - -| DATAID | -|----------- | -| DATAID | -| MOL0001 | -| MOL0002 | -| MOL0003 | +Please refer to our [documentation page](https://ecnet.readthedocs.io/en/latest/) for installation instructions, a quick-start guide, and how-to's for various tools ECNet provides. # Contributing, Reporting Issues and Other Support: diff --git a/databases/README.md b/databases/README.md index 95075e0..4b144bf 100644 --- a/databases/README.md +++ b/databases/README.md @@ -1,8 +1,8 @@ # ECNet Databases ### Here are brief descriptions of the databases: - - **cn_model_v1.0_full.csv**: cetane number database containing 482 molecules from 11 compound groups, each with an experimental cetane number and over 1600 QSPR descriptors generated using [E-Dragon](http://www.vcclab.org/lab/edragon/) - - **cn_model_v1.0.csv**: cetane number database containing 482 molecules from 11 compound groups, each with an experimental cetane number and 15 QSPR descriptors chosen via the [limit_parameters](https://github.com/tjkessler/ECNet/blob/master/examples/limit_input_parameters.py) Server method + - **cn_model_vX.0_full.csv**: cetane number database containing 482 molecules from 11 compound groups, each with an experimental cetane number and over 1600 QSPR descriptors generated using [E-Dragon](http://www.vcclab.org/lab/edragon/) + - **cn_model_vX.0.csv**: cetane number database containing 482 molecules from 11 compound groups, each with an experimental cetane number and 15 QSPR descriptors chosen via the [limit_parameters](https://github.com/tjkessler/ECNet/blob/master/examples/limit_input_parameters.py) Server method - **cp_model_v1.0_full.csv**: cloud point database containing 43 molecules, each with an experimental cloud point value and over 1800 QSPR descriptors generated using [PaDEL-Descriptor](http://www.yapcwsoft.com/dd/padeldescriptor/) - **cp_model_v1.0.csv**: cloud point database containing 43 molecules, each with an experimental cloud point value and 15 QSPR descriptors chosen via the [limit_parameters](https://github.com/tjkessler/ECNet/blob/master/examples/limit_input_parameters.py) Server method - **pp_model_v1.0_full.csv**: pour point database containing 41 molecules, each with an experimental pour point value and over 1800 QSPR descriptors generated using [PaDEL-Descriptor](http://www.yapcwsoft.com/dd/padeldescriptor/) diff --git a/databases/cn_model_v2.0.csv b/databases/cn_model_v2.0.csv new file mode 100644 index 0000000..2d1831a --- /dev/null +++ b/databases/cn_model_v2.0.csv @@ -0,0 +1,484 @@ +"DATAID","ASSIGNMENT","STRING","STRING","STRING","STRING","STRING","STRING","STRING","TARGET","INPUT","INPUT","INPUT","INPUT","INPUT","INPUT","INPUT","INPUT","INPUT","INPUT","INPUT","INPUT","INPUT","INPUT","INPUT" +"DATAID","ASSIGNMENT","Compound Name","SMILES","Formula","Compound Group","CG2","Source","Method","Target","RotBFrac","AVP-5","GATS2m","GATS2c","GATS2e","AATSC1e","RDF140p","SIC1","AVP-6","SssCH2","DPSA-1","ATSC2c","ATSC1e","CIC4","ALogP" +"UMLCN0001","L","5,5'-(furan-2-ylmethylene)bis(2-methylfuran)","CC1=CC=C(O1)C(C2=CC=CO2)C3=CC=C(O3)C","C15H14O3","Cyclic Ethers","Aromatics","Kessler (2017)","IQT","25.5","0.15","0.023094734","0.749182856","1.088925266","1.042714112","-0.001403555","0","0.542642051","0.012027686","0","273.5990053","-0.006133895","-0.047720875","1.242951172","0.4342" +"UMLCN0002","L","2-butylfuran","CCCCC1=CC=CO1","C8H12O","Cyclic Ethers","Aromatics","Marquardt (2015)","IQT","13.1","0.333333333","0.051563982","1.058325703","1.08079502","1.0323547","0.00193542","0","0.595785432","0.032992149","3.553287037","213.0899345","-0.013876778","0.04064381","0.5121375","-0.4554" +"UMLCN0003","L","tetrahydropyran","C1CCOCC1","C5H10O","Cyclic Ethers","","Marquardt (2015)","IQT","38.2","0","0.072168784","1.324694594","1.552120506","1.526247757","0.002241625","0","0.375403618","0","5.930555556","245.7792124","-0.066109633","0.035866","1.375","-0.9949" +"UMLCN0004","L","2,5-dimethylfuran","CC1=CC=C(O1)C","C6H8O","Cyclic Ethers","Aromatics","Marquardt (2015)","IQT","10.9","0","0.043883219","0.694659989","0.865161225","0.982735077","0.00130752","0","0.598832295","0","0","148.7752988","0.051511859","0.0196128","1.567318334","0.7669" +"UMLCN0005","L","2,5-dihydrofuran","C1C=CCO1","C4H6O","Cyclic Ethers","Olefins","Marquardt (2015)","IQT","15.6","0","0","1.273363011","1.587483485","1.728558568","1.20E-04","0","0.632099312","0","1.638888889","181.6487116","-0.055854795","0.001320727","1.272727273","0.3369" +"UMLCN0006","L","tris(5-methylfuran-2-yl)methane","CC1=CC=C(O1)C(C2=CC=C(O2)C)C3=CC=C(O3)C","C16H16O3","Cyclic Ethers","Aromatics","Kessler (2017)","IQT","22.3","0.142857143","0.023653295","0.687395433","1.029799064","0.990306877","-5.44E-04","0","0.50280781","0.012187136","0","289.825814","0.0404777","-0.020125061","1.901955001","0.9479" +"UMLCN0007","L","2-butyltetrahydrofuran","CCCCC1CCCO1","C8H16O","Cyclic Ethers","","Marquardt (2015)","IQT","45.5","0.333333333","0.083437163","1.271257744","1.483546111","1.437269713","0.002260557","0","0.348734006","0.059692737","7.531536281","292.5682117","-0.041301136","0.05651392","0.864385619","-1.5816" +"UMLCN0008","L","tris(5-methyltetrahydrofuran-2-yl)methane","CC(CC1)OC1C(C2CCC(C)O2)C3CCC(C)O3","C16H28O3","Cyclic Ethers","","Kessler (2017)","IQT","59.8","0.142857143","0.046983972","1.086386881","1.371483195","1.340923587","0.001924889","0","0.329152474","0.027393797","7.083419785","422.8610873","-0.028514487","0.09431958","2.076339894","-2.6449" +"UMLCN0009","L","5,5'-((tetrahydrofuran-2-yl)methylene)bis(2-methyltetrahydrofuran)","CC(CC1)OC1C(C2CCC(C)O2)C3CCCO3","C15H26O3","Cyclic Ethers","","Kessler (2017)","IQT","60.4","0.15","0.046823936","1.118207621","1.398171129","1.365483934","0.001759483","0","0.350224835","0.027916915","8.052346466","403.9460407","-0.066781907","0.080936198","1.49487358","-2.6342" +"UMLCN0010","L","furfuryl alcohol","C1=COC(=C1)CO","C5H6O2","Cyclic Ethers","Aromatics","NREL (2014)","IQT","10.3","0.142857143","0.02687529","1.025728882","1.071100847","1.191509867","-0.020341349","0","0.818007335","0.0124226","-0.006944444","195.8050308","-0.086918529","-0.264437538","0.153846154","-0.635" +"UMLCN0011","L","3,4-dihydro-2H-pyran","C1CC=COC1","C5H8O","Cyclic Ethers","Olefins","Marquardt (2015)","IQT","23.9","0","0.048112522","1.234922033","1.358830192","1.379366594","0.00150098","0","0.671504695","0","3.298611111","234.416129","-0.047153135","0.021013714","0.428571429","-0.2281" +"UMLCN0012","L","eucalyptol","CC1(C2CCC(O1)(CC2)C)C","C10H18O","Cyclic Ethers","","Marquardt (2015)","IQT","18.8","0","0.051460037","0.892329825","1.125649192","1.138033029","0.002083129","0","0.362488544","0.037895625","5.314675926","297.9505862","0.083666717","0.062493869","1.837386638","1.3109" +"UMLCN0013","L","2-methyltetrahydrofuran","CC1CCCO1","C5H10O","Cyclic Ethers","","NREL (2014)","IQT","21.3","0","0.083333333","1.172310048","1.442604439","1.449910164","0.002241625","0","0.449698735","0","3.516203704","220.6304687","-0.022763373","0.035866","0.672180469","-0.7176" +"UMLCN0014","L","2,3-dihydrofuran","C1COC=C1","C4H6O","Cyclic Ethers","Olefins","Marquardt (2015)","IQT","20","0","0","1.203861086","1.388522782","1.428001041","1.20E-04","0","0.737213794","0","1.986111111","178.6732471","-0.049822786","0.001320727","0.363636364","-0.4837" +"UMLCN0015","L","2-ethylfuran","CCC1=CC=CO1","C6H8O","Cyclic Ethers","Aromatics","Marquardt (2015)","IQT","10.2","0.142857143","0.042927365","0.940495494","1.075125406","1.080260875","0.00130752","0","0.686630113","0.027777778","0.993055556","171.1708702","-0.006689496","0.0196128","0.450325833","-0.423" +"UMLCN0016","L","tetrahydrofuran","C1CCOC1","C4H8O","Cyclic Ethers","","Marquardt (2015)","IQT","21.9","0","0","1.296573014","1.533771392","1.537371059","0.001740781","0","0.41794859","0","4.555555556","231.3772108","-0.061106998","0.022630154","1.538461538","-0.7069" +"UMLCN0017","L","7-butyltridecane","CCCCCCC(CCCC)CCCCCC","C17H36 ","Alkanes","","NREL (2014)","Unknown","36","0.8125","0.116685837","1.412789953","1.38304276","1.412789953","-2.10E-04","0.112735224","0.212800336","0.080140327","18.85389682","526.85484","-0.030876631","-0.010941949","2.75057794","-2.2654" +"UMLCN0018","L","rose oxide","CC1CCOC(C1)C=C(C)C","C10H18O","Cyclic Ethers","Olefins","NREL (2014)","IQT","30","0.090909091","0.053797964","1.098813368","1.495069898","1.456252161","0.002012499","0","0.478377963","0.041928927","3.368943689","291.191646","-0.035836228","0.058362483","0.974643535","1.4643" +"UMLCN0019","L","2-ethyltetrahydrofuran","CCC1CCCO1","C6H12O","Cyclic Ethers","","Marquardt (2015)","IQT","28.1","0.142857143","0.086380508","1.213601536","1.471393212","1.443943818","0.002364321","0","0.408077452","0.058925565","4.757453704","246.0095468","-0.035608847","0.044922105","0.671309869","-1.0056" +"UMLCN0020","L","2,7-dimethyl-4,5-diethyloctane","CCC(CC(C)C)C(CC)CC(C)C","C14H30","Alkanes","","NREL (2014)","Unknown","39","0.538461538","0.115696209","1.233446712","1.122961314","1.233446712","-2.56E-04","0","0.256014406","0.0758903","5.565740741","418.3998294","-0.00529924","-0.011025","2.4322625","0.185" +"UMLCN0021","L","2-methylfuran","CC1=CC=CO1","C5H6O","Cyclic Ethers","Aromatics","NREL (2014)","IQT","9","0","0.03928371","0.851944842","1.063598847","1.135140606","1.01E-04","0","0.732452455","0","0","124.0346267","0.005446471","0.001210667","0.396240625","0.2532" +"UMLCN0022","L","bisabolene","CC1=CC/C(=C(/C)\CCC=C(C)C)/CC1","C15H24","Cycloalkenes","Olefins","NREL (2014)","IQT","32.2","0.2","0.054768193","1.029166667","1.374538612","1.029166667","8.43E-17","5.38E-55","0.388215808","0.039088755","6.220792076","355.2665471","-0.015645292","3.29E-15","1.051783334","3.953" +"UMLCN0023","L","limonene","CC1=CCC(CC1)C(=C)C","C10H16","Cycloalkenes","Olefins","Marquardt (2015)","IQT","18.9","0.1","0.061073033","1.057942708","1.149036531","1.057942708","8.47E-17","0","0.518370724","0.045235637","3.815833333","271.4640722","-0.009732953","2.20E-15","0.904222116","2.1424" +"UMLCN0024","L","beta-pinene","CC1(C2CCC(=C)C1C2)C","C10H16","Olefins","Cyclic","NREL (2014)","IQT","21.3","0","0.056168539","1.015625","0.869884799","1.015625","3.33E-04","0","0.514751054","0.039649188","4.145763889","267.2922008","0.003546735","0.008981207","0.981145192","1.3695" +"UMLCN0025","L","alpha-pinene","CC1=CCC2CC1C2(C)C","C10H16","Cycloalkenes","","NREL (2014)","IQT","23.1","0","0.052655156","0.9765625","1.00759","0.9765625","3.33E-04","0","0.50411056","0.038393429","2.810185185","281.2308256","0.001990696","0.008981207","1.010179327","1.5162" +"UMLCN0026","L","beta-citronellol","CC(CCC=C(C)C)CCO","C10H20O","Alcohols","Olefins","Marquardt (2015)","IQT","25.6","0.5","0.07613477","1.164575763","0.862229691","0.896223605","-0.002704082","0","0.485228507","0.060575377","3.626815476","283.7614766","-0.032769381","-0.081122456","0.976279436","1.4641" +"UMLCN0027","L","Linolenyl alcohol ","CC/C=C\C/C=C\C/C=C\CCCCCCCCO","C18H32O","Alcohols","Olefins","NREL (2014)","Other Ignition Delay Method","41","0.722222222","0.083202135","1.35864167","0.984265926","0.966508237","-0.001489468","2.029587491","0.424025708","0.054489811","12.20722563","544.2324207","-0.07556199","-0.074473384","0.877546814","-0.6296" +"UMLCN0028","L","3-methoxy-3-methyl-1-butanol","CC(C)(CCO)OC","C6H14O2","Alcohols","Ethers","Marquardt (2015)","IQT","10","0.428571429","0.045643546","1.007920416","1.140339202","1.293034808","-0.00533359","0","0.489277389","0","0.893194444","213.0320278","-0.026126743","-0.112005388","1.193848296","-0.1944" +"UMLCN0029","L","3,7-dimethyl-1-octanol","CC(C)CCCC(C)CCO","C10H22O","Alcohols","","Marquardt (2015)","IQT","29.3","0.6","0.100583086","1.24953276","0.810249228","0.878921725","-0.002413818","0","0.357260988","0.084489673","5.244327759","326.3160836","-0.029101697","-0.077242174","1.159535227","0.1928" +"UMLCN0030","L","methanol","CO","CH4O","Alcohols","","NREL (2014)","Unknown","5","0","0","1.218021973","1.080870425","1.344438164","-0.037277956","0","0.693426404","0","0","152.7156905","-0.047677616","-0.186389778","2.584962501","-0.358" +"UMLCN0031","L","tetrahydrofurfuryl alcohol","C1CC(OC1)CO","C5H10O2","Cyclic Ethers","Alcohols","Marquardt (2015)","IQT","17.9","0.142857143","0.054917163","1.192108909","1.151434506","1.234691371","-0.009959723","0","0.531863706","0.026352314","3.187453704","248.591216","-0.115268896","-0.169315294","0.470588235","-1.2176" +"UMLCN0032","L","isobutanol","CC(C)CO","C4H10O","Alcohols","","NREL (2014)","IQT","8.5","0.25","0","1.126188845","0.809893925","0.910272661","-0.007382154","0","0.479051618","0","0.305555556","177.2871584","-0.029376669","-0.103350151","1.821570413","0.1242" +"UMLCN0033","L","2-nonanol","CCCCCCCC(C)O","C9H20O","Alcohols","","NREL (2014)","IQT","39.6","0.666666667","0.122545212","1.27233055","0.750164616","0.822042597","-0.002735674","1.09E-195","0.332772314","0.086218601","7.442290722","315.5990802","0.002033939","-0.07933456","1.659147917","-2.1361" +"UMLCN0034","L","2-butanol","CCC(C)O","C4H10O","Alcohols","","NREL (2014)","IQT","8.5","0.25","0","1.074663198","0.70655142","0.834614455","-0.007382154","0","0.479051618","0","0.861111111","179.7161658","0.014042513","-0.103350151","1.28823708","-0.6961" +"UMLCN0035","L","oleyl alcohol","CCCCCCCC/C=C\CCCCCCCCO","C18H36O","Alcohols","Olefins","NREL (2014)","Other Ignition Delay Method","51","0.833333333","0.107258889","1.404052721","0.937526731","0.945832386","-0.001303719","2.115051363","0.322321874","0.072612131","18.8105345","540.2980913","-0.065309131","-0.070400812","1.76838409","-2.8744" +"UMLCN0036","L","pentan-1-ol","CCCCCO","C5H12O","Alcohols","","NREL (2014)","CFR","18.2","0.6","0.111803399","1.299983183","0.820073639","0.907205263","-0.005596552","0","0.429664199","0","3.681944444","189.3246533","-0.032020189","-0.095141383","1.42508247","-1.2614" +"UMLCN0037","L","nonan-1-ol","CCCCCCCCCO","C9H20O","Alcohols","","NREL (2014)","CFR","45","0.777777778","0.126166727","1.371051051","0.843732934","0.897585342","-0.002735674","1.38E-149","0.318223321","0.089419599","9.301161344","309.2034766","-0.040393046","-0.07933456","1.759029998","-2.4134" +"UMLCN0038","L","palmitoleyl alcohol","CCCCCC/C=C\CCCCCCCCO","C16H32O","Alcohols","Olefins","NREL (2014)","Other Ignition Delay Method","46","0.8125","0.104302037","1.393566234","0.924092872","0.937420804","-0.001501451","1.739121184","0.345375772","0.069132967","15.8821133","521.9805772","-0.061068294","-0.072069634","1.503091519","-2.2984" +"UMLCN0039","L","1-heptanol","CCCCCCCO","C7H16O","Alcohols","","NREL (2014)","IQT","29","0.714285714","0.126944546","1.343124862","0.828787797","0.896314829","-0.0037029","0","0.361926811","0.09045085","6.441014739","254.463679","-0.036151223","-0.085166694","1.635880205","-1.8374" +"UMLCN0040","L","1-decanol","CCCCCCCCCCO","C10H22O","Alcohols","","NREL (2014)","CFR","50","0.8","0.125972273","1.381605101","0.852056898","0.900374991","-0.002413818","1.77E-15","0.301723115","0.089213348","10.75116134","346.8124558","-0.042514463","-0.077242174","1.917003786","-2.7014" +"UMLCN0041","L","cyclohexanol","C1CCC(CC1)O","C6H12O","Alcohols","Cyclic","Marquardt (2015)","IQT","16.3","0","0.092683985","1.221191063","0.683690324","0.760540089","-0.004995258","0","0.38467346","0.045643546","5.888287037","209.5758995","-0.0030662","-0.094909895","1.447882895","-1.9507" +"UMLCN0042","L","hexan-1-ol","CCCCCCO","C6H14O","Alcohols","","NREL (2014)","CFR","23.3","0.666666667","0.127916818","1.324129084","0.823117783","0.899444286","-0.004470131","0","0.391733219","0.079056942","5.043055556","224.4094774","-0.034042755","-0.089402612","1.602451641","-1.5494" +"UMLCN0043","L","tetradecan-1-ol","CCCCCCCCCCCCCCO","C14H30O","Alcohols","","NREL (2014)","CFR","80.8","0.857142857","0.125583364","1.410833782","0.886575136","0.917817567","-0.001630375","6.345403169","0.255863405","0.088846681","16.6200208","471.3361565","-0.051000137","-0.071736506","2.594908887","-3.8534" +"UMLCN0044","L","linoleyl alcohol","CCCCC/C=C\C/C=C\CCCCCCCCO","C18H34O","Alcohols","Olefins","NREL (2014)","Other Ignition Delay Method","44","0.777777778","0.091498842","1.380696085","0.960831397","0.954869844","-0.0013914","4.816510606","0.382663854","0.059925645","15.36488976","523.9623086","-0.071364841","-0.072352795","1.290686263","-1.4802" +"UMLCN0045","L","2-ethyl-1-hexanol","CCCCC(CC)CO","C8H18O","Alcohols","","NREL (2014)","IQT","23.5","0.625","0.124390606","1.278166429","0.835703424","0.884820892","-0.00315048","0","0.380856417","0.104443645","5.200462963","284.1023149","-0.043459211","-0.081912483","1.198686221","-1.2606" +"UMLCN0046","L","Isopentanol ","CC(C)CCO","C5H12O","Alcohols","","NREL (2014)","IQT","13.1","0.4","0","1.180958298","0.797523556","0.894935497","-0.005596552","0","0.46636733","0","1.261574074","203.0502798","-0.025577948","-0.095141383","1.42665","-0.1638" +"UMLCN0047","L","1-propanol","CCCO","C3H8O","Alcohols","","NREL (2014)","Unknown","12","0.333333333","0","1.225386496","0.828733536","0.955075097","-0.010549545","0","0.54319642","0","1.194444444","132.5257054","-0.026567368","-0.116045","1.327067709","-0.6854" +"UMLCN0048","L","1-butanol","CCCCO","C4H10O","Alcohols","","NREL (2014)","IQT","12","0.5","0","1.268349503","0.821897727","0.923104559","-0.007382154","0","0.479051618","0","2.381944444","162.0990796","-0.030158905","-0.103350151","1.301102071","-0.9734" +"UMLCN0049","L","nerolidol","CC(=CCC/C(=C/CCC(C)(C=C)O)/C)C","C15H26O","Alcohols","Olefins","Marquardt (2015)","IQT","19.2","0.466666667","0.059791922","1.001844974","0.774645422","0.775853131","-0.001910566","1.28E-08","0.495256925","0.043840959","3.888977781","344.9839916","0.045380348","-0.078333224","0.881417857","3.7014" +"UMLCN0050","L","1-octanol","CCCCCCCCO","C8H18O","Alcohols","","NREL (2014)","CFR","39.1","0.75","0.126458409","1.35844346","0.835861369","0.896029915","-0.00315048","0","0.337939368","0.089763349","7.862889739","313.4064449","-0.038271673","-0.081912483","1.67633796","-2.1254" +"UMLCN0051","L","octan-3-ol","CCCCCC(CC)O","C8H18O","Alcohols","","NREL (2014)","IQT","25","0.625","0.113821732","1.249070292","0.757820488","0.818731327","-0.00315048","0","0.352740002","0.089557956","5.590332577","285.6889583","-0.006177386","-0.081912483","1.300719092","-1.8481" +"UMLCN0052","L","linalool","CC(=CCCC(C)(C=C)O)C","C10H18O","Alcohols","Olefins","NREL (2014)","IQT","16.5","0.4","0.058228907","0.94130295","0.717279868","0.768250394","-0.003057175","0","0.57335961","0.045954772","1.669675926","249.222627","0.052887413","-0.085600904","0.974643535","2.4692" +"UMLCN0053","L","hexadecan-1-ol","CCCCCCCCCCCCCCCCO","C16H34O","Alcohols","","NREL (2014)","Other Ignition Delay Method","68","0.875","0.125486136","1.420638296","0.903506399","0.928215403","-0.001399566","9.351444019","0.240329186","0.088763348","19.57826733","559.8789675","-0.055242974","-0.069978313","2.896072291","-4.4294" +"UMLCN0054","L","dodecan-1-ol","CCCCCCCCCCCCO","C12H26O","Alcohols","","NREL (2014)","CFR","63.6","0.833333333","0.125729205","1.398272015","0.869282379","0.908241356","-0.001948755","2.294410679","0.275626118","0.088977634","13.67511681","409.217445","-0.0467573","-0.074052686","2.26360705","-3.2774" +"UMLCN0055","L","2-methyl-2-butanol","CCC(C)(C)O","C5H12O","Alcohols","","Marquardt (2015)","IQT","12.1","0.2","0","0.856628199","0.578277298","0.725708335","-0.005596552","0","0.429664199","0","0.826388889","196.5233429","0.064776939","-0.095141383","1.811361806","-0.1029" +"UMLCN0056","L","undecan-1-ol","CCCCCCCCCCCO","C11H24O","Alcohols","","NREL (2014)","CFR","53","0.818181818","0.125833377","1.390567544","0.860619346","0.904012602","-0.002157431","0.381509267","0.287700552","0.089075848","12.20983903","360.7601782","-0.044635882","-0.075510086","2.089869261","-2.9894" +"UMLCN0057","L","cyclopentanol","C1CCC(C1)O","C5H10O","Alcohols","Cyclic","Marquardt (2015)","IQT","9.8","0","0.064549722","1.18104026","0.664670599","0.753204304","-0.006497875","0","0.429229297","0","4.55787037","205.4932853","-8.10E-04","-0.103966","1.422180469","-1.6627" +"UMLCN0058","L","geraniol","CC(=CCC/C(=C/CO)/C)C","C10H18O","Alcohols","Olefins","NREL (2014)","IQT","19.3","0.4","0.060457022","1.07442095","0.902068149","0.921457285","-0.003057175","0","0.493487276","0.047247666","2.316529195","268.9527697","-0.028159262","-0.085600904","1.043609052","2.3397" +"UMLCN0059","L","ethanol","CCO","C2H6O","Alcohols","","NREL (2014)","IQT","11","0","0","1.164942368","0.843193013","1.025644043","-0.017277617","0","0.593062911","0","0.25","144.1575912","-0.015583991","-0.138220938","2.289390279","-0.1076" +"UMLCN0060","L","octanal","CCCCCCCC=O","C8H16O","Aldehydes","","Marquardt (2015)","IQT","102.5","0.75","0.115691083","1.259314149","0.850398367","0.630214945","-1.61E-04","0","0.395218142","0.079611817","6.962381661","295.8125524","-0.044309699","-0.003873818","1.726450378","-1.5463" +"UMLCN0061","L","hexanal","CCCCCC=O","C6H12O","Aldehydes","","Marquardt (2015)","IQT","75.2","0.666666667","0.101631566","1.19852615","0.822439424","0.622848033","-1.36E-04","0","0.469603457","0.058925565","4.20875","186.2913147","-0.040096519","-0.002447645","1.495072208","-0.9703" +"UMLCN0062","L","pentanal","CCCCC=O","C5H10O","Aldehydes","","NREL (2014)","IQT","65.1","0.6","0.083333333","1.154950236","0.812116351","0.624806805","-1.04E-04","0","0.522979297","0","2.901527778","154.295298","-0.038197529","-0.00156025","1.22560253","-0.6823" +"UMLCN0063","L","butanal","CCCC=O","C4H8O","Aldehydes","","Marquardt (2015)","IQT","41.1","0.5","0","1.096642491","0.808347309","0.635228641","-5.18E-05","0","0.591493778","0","1.684027778","123.220177","-0.036560125","-6.21E-04","1.242751303","-0.3943" +"UMLCN0064","L","3-cyclohexene-1-carboxaldehyde","C1CC(CC=C1)C=O","C7H10O","Aldehydes","Cycloalkenes","Marquardt (2015)","IQT","28.1","0.125","0.059071813","1.139250741","0.853366414","0.601327914","3.18E-17","0","0.621544326","0.030982085","3.104074074","148.1848021","-0.057404146","5.72E-16","0.444444444","0.7043" +"UMLCN0065","L","isobutyraldehyde","CC(C)C=O","C4H8O","Aldehydes","","Marquardt (2015)","IQT","21.1","0.25","0","0.939840713","0.803033599","0.621759034","-5.18E-05","0","0.549918677","0","0","146.5095151","-0.038830599","-6.21E-04","2.616305661","0.5419" +"UMLCN0066","L","dibenzylether","C1=CC=C(C=C1)COCC2=CC=CC=C2","C14H14O","Aromatics","Ethers","Marquardt (2015)","IQT","8.1","0.25","0.032395715","1.17303147","1.630644807","1.743511103","0.001364243","2.17E-261","0.443230017","0.018476103","1.352647392","120.4185554","-0.115989688","0.040927277","1.379310345","2.2847" +"UMLCN0067","L","benzaldehyde dimethyl acetal","COC(C1=CC=CC=C1)OC","C9H12O2","Aromatics","Acetals","Marquardt (2015)","IQT","10.4","0.272727273","0.03152855","1.122270638","1.61909645","1.636786863","1.10E-04","0","0.549501171","0.018013716","0","274.2174818","-0.066340995","0.002526609","1.022164131","1.2364" +"UMLCN0068","L","2,6-dimethylnaphthalene","CC1=CC2=C(C=C1)C=C(C=C2)C","C12H12","Aromatics","","NREL (2014)","20% Blend, CFR","-7","0","0.030298349","0.821428571","0.901724437","0.821428571","2.37E-04","0","0.522630365","0.017760167","0","112.3789253","-0.001454244","0.005929","1.562907292","2.8406" +"UMLCN0069","L","tert-butylbenzene","CC(C)(C)C1=CC=CC=C1","C10H14","Aromatics","","Creton (2011)","Unknown","-1","0.1","0.038334341","0.891836735","0.811893886","0.891836735","9.32E-17","0","0.486514398","0.02484271","0","213.9786207","0.004587263","2.24E-15","1.553508855","2.764" +"UMLCN0070","L","4-methoxybenzaldehyde","COC1=CC=C(C=C1)C=O","C8H8O2","Aromatics","Ethers","Marquardt (2015)","IQT","25.8","0.2","0.025507171","0.959317829","1.201110641","1.20083605","-0.001636642","0","0.675393469","0.014336739","0","133.6877428","-0.076084777","-0.029459556","0.375271528","0.5168" +"UMLCN0071","L","n-hexylbenzene","CCCCCCC1=CC=CC=C1","C12H18","Aromatics","","NREL (2014)","Unknown","26","0.416666667","0.055912268","1.230709877","1.197384661","1.230709877","9.06E-17","4.49E-176","0.461131948","0.040249237","6.686221104","263.0772961","-0.025877041","2.72E-15","0.853654682","0.1695" +"UMLCN0072","L","1-methylnaphthalene","CC1=CC=CC2=CC=CC=C12","C11H10","Aromatics","","NREL (2014)","CFR","0","0","0.029372622","0.901515152","1.006141706","0.901515152","2.44E-04","0","0.500666494","0.017572719","0","102.0623932","-0.015706404","0.005377778","0.416899405","2.3942" +"UMLCN0073","L","2-phenylundec-2-ene","CC(=CCCCCCCCC)C1=CC=CC=C1","C17H26","Aromatics","Olefins","Creton (2011)","Unknown","23","0.470588235","0.056750505","1.204838148","1.194668148","1.204838148","5.10E-17","0.079850892","0.446843128","0.039492707","9.522973181","392.6505179","-0.027840829","2.19E-15","0.956265476","0.7009" +"UMLCN0074","L","2-octylnaphthalene","CCCCCCCCC1=CC2=CC=CC=C2C=C1","C18H24","Aromatics","","NREL (2014)","Unknown","18","0.368421053","0.041593499","1.149839744","1.137330315","1.149839744","1.80E-04","1.178288817","0.442330006","0.026517846","9.50211445","301.6568392","-0.028176002","0.007744","0.913441142","0.1379" +"UMLCN0075","L","1,3-xylene","CC1=CC(=CC=C1)C","C8H10","Aromatics","","NREL (2014)","IQT","7","0","0.035911676","0.8925","0.998047666","0.8925","8.46E-17","0","0.526906293","0.031844727","0","154.1330806","-0.003264416","1.52E-15","1.1949875","2.2962" +"UMLCN0076","L","2-methyl-2-phenylheptadecane","CCCCCCCCCCCCCCCC(C)(C)C1=CC=CC=C1","C24H42","Aromatics","","NREL (2014)","Unknown","39","0.625","0.074892424","1.266652494","1.190832873","1.266652494","-3.13E-16","7.888481198","0.313095271","0.054713124","20.00581523","589.4898527","-0.029922501","-2.06E-14","2.37981443","-1.5083" +"UMLCN0077","L","4-isopropyltoluene","CC1=CC=C(C=C1)C(C)C","C10H14","Aromatics","","NREL (2014)","20% Blend, CFR","4","0.1","0.03794515","0.93877551","0.913373931","0.93877551","9.28E-17","0","0.516360267","0.032599314","0","223.2590491","2.96E-04","2.23E-15","1.312907292","2.2271" +"UMLCN0078","L","2-tert-butylnaphthalene","CC(C)(C)C1=CC2=CC=CC=C2C=C1","C14H16","Aromatics","","NREL (2014)","Unknown","3","0.066666667","0.02926215","0.827132937","0.770607397","0.827132937","2.18E-04","0","0.493316728","0.017534453","0","208.5372186","0.00679916","0.006745884","1.401303334","3.3084" +"UMLCN0079","L","n-heptylbenzene","CCCCCCCC1=CC=CC=C1","C13H20","Aromatics","","NREL (2014)","Unknown","35","0.461538462","0.059976253","1.252307692","1.214179091","1.252307692","8.16E-17","4.59E-98","0.438727198","0.045154439","8.139644983","307.7875919","-0.027986273","2.69E-15","0.920137211","-0.1185" +"UMLCN0080","L","n-octyltetralin","CCCCCCCCC1CCCC2=CC=CC=C12","C18H28","Aromatics","Cyclic","NREL (2014)","Unknown","18","0.368421053","0.056770823","1.232142857","1.201887723","1.232142857","1.87E-04","9.74E-15","0.383792299","0.038262712","14.09663161","429.4521815","-0.028435087","0.008787025","1.040745717","-0.685" +"UMLCN0081","L","1,2-diphenylethane","C1=CC=C(C=C1)CCC2=CC=CC=C2","C14H14","Aromatics","","NREL (2014)","CFR","1","0.2","0.038136373","1.125","1.108183582","1.125","2.04E-04","3.12E-275","0.417272647","0.024525404","2.25962963","154.1986286","-0.030557584","0.005929","1.428571429","2.5404" +"UMLCN0082","L","3-ethyl-3-(beta-naphthyl)nonane","C(CCCCCC)(CC)(CC)C2=CC1=CC=CC=C1C=C2","C21H30","Aromatics","","NREL (2014)","Unknown","13","0.363636364","0.040358621","1.07514881","1.055860174","1.07514881","1.58E-04","9.01E-321","0.413221683","0.023737035","9.260815728","406.9824963","-0.022547697","0.008206228","1.134790255","0.9579" +"UMLCN0083","L","sec-butylbenzene","CCC(C)C1=CC=CC=C1","C10H14","Aromatics","","NREL (2014)","20% Blend, CFR","6","0.2","0.041597244","1.079591837","1.049672908","1.079591837","9.32E-17","0","0.511549931","0.028139426","1.226203704","219.9774592","-0.015137878","2.24E-15","0.646240625","1.1045" +"UMLCN0084","L","2-methyl-2-(beta-naphthyl)hexane","C(CCCC)(C2=CC1=CC=CC=C1C=C2)(C)C","C17H22","Aromatics","","NREL (2014)","Unknown","10","0.222222222","0.0373886","0.963123886","0.914395489","0.963123886","1.89E-04","1.70E-114","0.469190615","0.01887381","3.845911045","258.2659796","-0.004488065","0.007546709","1.003061935","2.2041" +"UMLCN0085","L","2-methyl-2-(beta-naphthyl)decane","C(CCCCCCCC)(C2=CC1=CC=CC=C1C=C2)(C)C","C21H30","Aromatics","","NREL (2014)","Unknown","18","0.363636364","0.042019363","1.07514881","1.01827539","1.07514881","1.58E-04","3.708388389","0.413221683","0.025676177","9.572630138","385.2210113","-0.01288857","0.008206228","1.257626774","1.0521" +"UMLCN0086","L","1,3-diethylbenzene","CCC1=CC(=CC=C1)CC","C10H14","Aromatics","","NREL (2014)","Blend (Percentage? Method?)","5","0.2","0.043813806","1.032653061","1.023219236","1.032653061","9.31E-17","0","0.498184909","0.031087523","2.293333333","233.3193123","-0.008460761","2.23E-15","1.229573959","1.626" +"UMLCN0087","L","1-butylnaphthalene","CCCCC1=CC=CC2=CC=CC=C21","C14H16","Aromatics","","NREL (2014)","Unknown","6","0.2","0.034234267","1.042906746","1.084339636","1.042906746","2.18E-04","0","0.512031143","0.02132963","3.759010062","204.7006795","-0.0248292","0.006745884","0.425162917","1.2899" +"UMLCN0088","L","decalin","C1CCC2CCCCC2C1","C10H18","Cycloalkanes ","","Heyne (2009)","IQT","37.4","0","0.089096022","1.33","1.317299795","1.33","3.38E-04","0","0.249225913","0.063339971","12.35648148","331.7914541","-0.012645419","0.009801","2.625349107","-0.7418" +"UMLCN0089","L","tert-butyltetralin","CC(C)(C)C1CCCC2=CC=CC=C12","C14H20","Aromatics","Cyclic","NREL (2014)","Unknown","17","0.066666667","0.046529689","0.971428571","0.917023245","0.971428571","2.34E-04","0","0.486888072","0.028399821","4.002199074","267.8711701","-0.001837842","0.008206228","1.214241545","2.4675" +"UMLCN0090","L","2-phenylundecane","CCCCCCCCCC(C)C1=CC=CC=C1","C17H28","Aromatics","","NREL (2014)","Unknown","51","0.529411765","0.066552172","1.262755102","1.201904218","1.262755102","7.27E-17","1.536940729","0.379844195","0.048917603","11.22830432","400.9934754","-0.030128294","3.27E-15","1.313764788","-0.3679" +"UMLCN0091","L","7-phenyltridecane","CCCCCCC(CCCCCC)C1=CC=CC=C1","C19H32","Aromatics","","NREL (2014)","Unknown","41","0.578947368","0.06507169","1.28880551","1.242097189","1.28880551","2.68E-17","3.38E-19","0.354218466","0.044764798","13.88087039","462.3484854","-0.038022803","1.37E-15","1.779001097","-0.7885" +"UMLCN0092","L","n-butylbenzene","CCCCC1=CC=CC=C1","C10H14","Aromatics","","NREL (2014)","IQT","12","0.3","0.049229845","1.173469388","1.158972095","1.173469388","9.32E-17","0","0.511549931","0.035851124","3.829610733","215.2363377","-0.021760538","2.24E-15","0.614786979","0.7455" +"UMLCN0093","L","4-phenyldodecane","CCCCCCCCC(CCC)C1=CC=CC=C1","C18H30","Aromatics","","NREL (2014)","Unknown","42","0.555555556","0.065720433","1.27654321","1.231124089","1.27654321","4.31E-17","1.809942398","0.366434829","0.046498155","12.48211848","431.0243522","-0.036056324","2.07E-15","1.213847136","-0.5005" +"UMLCN0094","L","alpha-methyl-trans-cinnamaldehyde","C/C(=C\C1=CC=CC=C1)/C=O","C10H10O","Aromatics","Aldehydes","Marquardt (2015)","IQT","19.1","0.181818182","0.031451249","0.954873831","0.875127881","0.677721628","2.33E-17","0","0.567251471","0.017942308","0","114.0576648","-0.052665835","4.90E-16","0.5121375","1.9296" +"UMLCN0095","L","5-methyl-5-(beta-naphthyl)nonane","C(CCCC)(C2=CC1=CC=CC=C1C=C2)(C)CCCC","C20H28","Aromatics","","NREL (2014)","Unknown","12","0.333333333","0.04316546","1.051904762","1.017671464","1.051904762","1.65E-04","3.29E-180","0.426263317","0.023068277","7.84162226","364.329551","-0.016008243","0.008070028","1.416128509","1.0998" +"UMLCN0096","L","1-butyltetralin","CCCCC1CCCC2=CC=CC=C12","C14H20","Aromatics","Cyclic","Creton (2011)","Unknown","18","0.2","0.050883985","1.153571429","1.122195849","1.153571429","2.34E-04","0","0.458821655","0.033693755","8.228558673","300.9606819","-0.020024694","0.008206228","0.75322472","0.467" +"UMLCN0097","L","n-nonylbenzene","CCCCCCCCCC1=CC=CC=C1","C15H24","Aromatics","","NREL (2014)","Unknown","50","0.533333333","0.066820858","1.286458333","1.243052367","1.286458333","8.46E-17","1.71646282","0.400470691","0.051330711","11.07278327","368.1436408","-0.032208686","3.30E-15","1.124982128","-0.6945" +"UMLCN0098","L","1,2,4-trimethylbenzene ","CC1=CC(=C(C=C1)C)C","C9H12","Aromatics","","NREL (2014)","IQT","8.9","0","0.0401951","0.810185185","0.914416065","0.810185185","8.88E-17","0","0.484501705","0.026572033","0","188.6945595","0.00499964","1.86E-15","1.155460119","2.7426" +"UMLCN0099","L","2-phenyltetradecane","CCCCCCCCCCCCC(C)C1=CC=CC=C1","C20H34","Aromatics","","NREL (2014)","Unknown","49","0.6","0.073296152","1.299783737","1.239707186","1.299783737","-1.07E-16","5.563831775","0.343056059","0.05455628","15.66566364","475.8915968","-0.036462123","-5.77E-15","1.815407868","-1.2319" +"UMLCN0100","L","tetralin","C1CCC2=CC=CC=C2C1","C10H12","Aromatics","Cyclic","NREL (2014)","IQT","8.9","0","0.04738787","1.1","1.070764968","1.1","3.07E-04","0","0.531126549","0.029826297","5.37537037","203.0502962","-0.013973144","0.007056","1.363636364","0.561" +"UMLCN0101","L","cyclohexene","C1CCC=CC1","C6H10","Cycloalkenes","","Marquardt (2015)","IQT","18.1","0","0.083333333","1.333333333","1.311020534","1.333333333","8.60E-17","0","0.5","0","5.465277778","206.4263629","-0.01831324","1.38E-15","1.5","0.403" +"UMLCN0102","L","isopropylbenzene","CC(C)C1=CC=CC=C1","C9H12","Aromatics","","Creton (2011)","Unknown","15","0.111111111","0.039901862","1.026234568","0.990588833","1.026234568","8.94E-17","0","0.513536271","0.027556183","0","201.3154825","-0.009797429","1.88E-15","1.024275","1.7807" +"UMLCN0103","L","2-phenyloctane","CCCCCCC(C)C1=CC=CC=C1","C14H22","Aromatics","","NREL (2014)","Unknown","33","0.428571429","0.057784997","1.208677686","1.151473262","1.208677686","6.08E-17","7.07E-36","0.428769976","0.040575563","6.836126464","316.9583917","-0.023794714","2.19E-15","0.975539319","0.4961" +"UMLCN0104","L","1,4-dioctyltetralin","C1=C2C(=CC=C1)C(CCC2CCCCCCCC)CCCCCCCC","C26H44","Aromatics","Cyclic","Creton (2011)","Unknown","26","0.518518519","0.059536979","1.284965035","1.255697561","1.284965035","1.32E-04","3.10737814","0.30339761","0.039352834","22.82012438","660.9342838","-0.04282466","0.00937024","2.139265799","-1.931" +"UMLCN0105","L","1,2-dimethylbenzene","CC1=CC=CC=C1C","C8H10","Aromatics","","NREL (2014)","CFR","8","0","0.037400282","0.8925","1.007673912","0.8925","8.46E-17","0","0.526906293","0.027777778","0","139.4332086","-0.00465623","1.52E-15","1.528320834","2.2962" +"UMLCN0106","L","gamma-terpinene","CC1=CCC(=CC1)C(C)C","C10H16","Olefins","Cyclic","Marquardt (2015)","IQT","20.3","0.1","0.050645944","1.015625","1.19361864","1.015625","8.43E-17","0","0.482020892","0.043210236","2.358148148","285.5718521","-0.005451503","2.19E-15","1.2888375","2.4017" +"UMLCN0107","L","2-methyl-2-phenylpentadecane","CCCCCCCCCCCCCC(C)(C)C1=CC=CC=C1","C22H38","Aromatics","","Creton (2011)","Unknown","39","0.590909091","0.071551919","1.244333921","1.165808182","1.244333921","-2.19E-16","3.450083408","0.32999514","0.052019106","17.03478566","529.642349","-0.025699949","-1.31E-14","2.102316091","-0.9323" +"UMLCN0108","L","1,2-dimethoxybenzene","COC1=CC=CC=C1OC","C8H10O2","Aromatics","Ethers","Marquardt (2015)","IQT","13.4","0.2","0.029305784","0.979217582","1.686458454","1.617373568","-0.00125304","0","0.566052764","0.016250694","0","215.0562688","-0.157320238","-0.0250608","1.47548875","0.4062" +"UMLCN0109","L","diphenylmethane","C1=CC=C(C=C1)CC2=CC=CC=C2","C13H12","Aromatics","","NREL (2014)","Unknown","11","0.142857143","0.03393869","1.098901099","1.142351361","1.098901099","2.10E-04","0","0.393275252","0.020249576","1.029444444","120.0576322","-0.033955761","0.005464166","1.28","2.8718" +"UMLCN0110","L","n-dodecylbenzene","CCCCCCCCCCCCC1=CC=CC=C1","C18H30","Aromatics","","NREL (2014)","Unknown","68","0.611111111","0.074754377","1.322962963","1.277189634","1.322962963","4.31E-17","3.872819601","0.356400608","0.057870294","15.5091558","430.1363942","-0.038542515","2.07E-15","1.653834958","-1.5585" +"UMLCN0111","L","n-tetradecylbenzene","CCCCCCCCCCCCCCC1=CC=CC=C1","C20H34","Aromatics","","NREL (2014)","Unknown","72","0.65","0.078941512","1.341046713","1.295423581","1.341046713","-1.07E-16","6.026443577","0.333512473","0.061082721","18.48022925","485.9710368","-0.042765068","-5.77E-15","1.997672277","-2.1345" +"UMLCN0112","L","1,5-cyclooctadiene","C1/C=C\CC/C=C\C1","C8H12","Olefins","Cyclic","Marquardt (2015)","IQT","25.7","0","0.068742913","1.319444444","1.354400294","1.319444444","9.06E-17","0","0.444692288","0.043698116","4.930555556","183.5077246","-0.030793251","1.81E-15","2.4","1.958" +"UMLCN0113","L","Dimethyl ether","COC","C2H6O","Ethers","","NREL (2014)","Unknown","67","0","0","1.318038097","2.112382804","2.153828047","2.01E-04","0","0.386253443","0","0","245.3835435","-0.10438872","0.001611062","2.779950001","0.0505" +"UMLCN0114","L","isopropyl oleate","CCCCCCCC/C=C\CCCCCCCC(=O)OC(C)C","C21H40O2","Esters","Olefins","NREL (2014)","Other Ignition Delay Method","86.6","0.772727273","0.091529762","1.22183851","0.950286641","0.698442321","9.33E-04","3.577856836","0.333495292","0.061596033","17.26265428","667.0244657","0.061644411","0.057854331","1.537997667","-2.1418" +"UMLCN0115","L","1-methoxyhexane","CCCCCCOC","C7H16O","Ethers","","Marquardt (2015)","IQT","99.8","0.714285714","0.117002517","1.368722919","1.742399415","1.687931965","0.002376752","0","0.345687124","0.072168784","6.140629252","300.4523166","-0.093099871","0.054665306","1.213308978","-1.1409" +"UMLCN0116","L","diisoamyl ether","CC(C)CCOCCC(C)C","C10H22O","Ethers","","NREL (2014)","IQT","96.2","0.6","0.075197411","1.244378275","1.591845022","1.554037428","0.001955932","4.45E-225","0.326540164","0.05394459","4.254924414","381.8380478","-0.065242326","0.062589826","2.273319697","0.4389" +"UMLCN0117","L","2-ethylhexyl oleate","CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CC)CCCC","C26H50O2","Esters","Olefins","NREL (2014)","Other Ignition Delay Method","88","0.814814815","0.085358962","1.279416447","1.037866881","0.746777448","8.16E-04","7.533971985","0.306102107","0.056149246","22.71562282","726.7748664","-0.001163732","0.06280522","1.634409531","-2.9943" +"UMLCN0118","L","cyclopentyl methyl ether","COC1CCCC1","C6H12O","Ethers","Cyclic","Marquardt (2015)","IQT","47.3","0.142857143","0.071129449","1.248843117","1.552443196","1.507965587","0.002364321","0","0.367870693","0.058925565","5.323425926","297.2309406","-0.062189939","0.044922105","1.302888816","-1.2542" +"UMLCN0119","L","2-ethylhexyl palmitate","CCCCCCCCCCCCCCCC(=O)OCC(CC)CCCC","C24H48O2","Esters","","NREL (2014)","Other Ignition Delay Method","98","0.84","0.092356047","1.282395032","1.016969403","0.734993661","8.59E-04","10.7641681","0.255015687","0.062442186","23.45822309","747.6247823","0.008902182","0.062741201","2.298165065","-4.5493" +"UMLCN0120","L","methyl octanoate","CCCCCCCC(=O)OC","C9H18O2","Esters","","NREL (2014)","CFR","33.6","0.7","0.094065983","1.108777985","0.983795484","0.747096528","0.001030213","2.58E-56","0.384814032","0.062139964","6.488808264","319.8974007","0.027775175","0.028845964","1.184983723","-1.3427" +"UMLCN0121","L","propyl oleate","CCCCCCCC/C=C\CCCCCCCC(=O)OCCC","C21H40O2","Esters","Olefins","NREL (2014)","Blend","72","0.818181818","0.089679761","1.267209196","1.014975046","0.735835945","9.33E-04","3.640510764","0.327624079","0.062208015","18.81233868","671.2732162","0.015272788","0.057854331","1.399031198","-2.4191" +"UMLCN0122","L","3-(3-methoxypropoxy)propan-1-ol","COCCCOCCCO","C7H16O3","Ethers","Alcohols","NREL (2014)","IQT","43.9","0.777777778","0.058114669","1.3442729","1.420537647","1.569776852","-0.00668688","0","0.422285155","0.038608837","4.00631724","351.8009122","-0.174082515","-0.167172","1.153846154","-1.1958" +"UMLCN0123","L","diisopropyl ether","CC(C)OC(C)C","C6H14O","Ethers","","Marquardt (2015)","IQT","23.6","0.333333333","0","1.036907151","1.417805837","1.481550577","0.002521469","0","0.313704635","0","0","268.4813345","0.03446159","0.050429388","2.829136544","-0.0497" +"UMLCN0124","L","methyl decanoate","CCCCCCCCCC(=O)OC","C11H22O2","Esters","","Marquardt (2015)","IQT","52.7","0.75","0.101799487","1.162417476","0.988850029","0.741512596","0.001140143","0.509079218","0.344052126","0.069639502","9.293436321","352.632698","0.023532601","0.038764878","1.367837228","-1.9187" +"UMLCN0125","L","propyl stearate ","CCCCCCCCCCCCCCCCCC(=O)OCCC","C21H42O2","Esters","","NREL (2014)","Other Ignition Delay Method","80.5","0.863636364","0.103059191","1.287778614","1.000400396","0.729024074","9.35E-04","10.26667611","0.2528435","0.074514828","22.48617353","731.1847789","0.021095864","0.059862707","2.457788248","-4.5501" +"UMLCN0126","L","2-butyl stearate","CCCCCCCCCCCCCCCCCC(=O)OC(C)CC","C22H44O2","Esters","","NREL (2014)","Other Ignition Delay Method","98","0.826086957","0.098871613","1.254084343","0.953169033","0.696490773","9.09E-04","10.22745238","0.253601245","0.071433953","21.84384134","700.13115","0.055152442","0.060910173","2.461262891","-4.5608" +"UMLCN0127","L","isopropyl stearate","CCCCCCCCCCCCCCCCCC(=O)OC(C)C","C21H42O2","Esters","","NREL (2014)","Other Ignition Delay Method","97","0.818181818","0.105652495","1.243973757","0.93482169","0.692514695","9.35E-04","9.671644574","0.259592068","0.073902846","20.91763669","692.6389751","0.067467488","0.059862707","2.592478825","-4.2728" +"UMLCN0128","L","stearic acid","CCCCCCCCCCCCCCCCCC(=O)O","C18H36O2","Acids","","NREL (2014)","Other Ignition Delay Method","62","0.842105263","0.116473185","1.261148065","0.582835975","0.375322382","-0.001523944","9.105437961","0.267775003","0.08192831","20.19919723","539.1654081","0.097328695","-0.083816898","2.818858957","-4.4737" +"UMLCN0129","L","trimyristin","CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC","C45H86O6","Esters","","NREL (2014)","Other Ignition Delay Method","100","0.88","0.078614936","1.230573342","1.008404036","0.695034842","0.001115966","30.785549","0.233983002","0.051036201","41.38814082","1310.01767","0.039964194","0.151771327","3.439941786","-9.5462" +"UMLCN0130","L","isobutyl oleate ","CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)C","C22H42O2","Esters","Olefins","NREL (2014)","Other Ignition Delay Method","60","0.782608696","0.084124197","1.244460771","1.014479713","0.733437905","9.08E-04","4.044791056","0.337125213","0.060178719","17.84836811","655.5949017","0.012286772","0.059032129","1.498391712","-1.6095" +"UMLCN0131","L","butyl myristate","CCCCCCCCCCCCCC(=O)OCCCC","C18H36O2","Esters","","NREL (2014)","CFR","69.4","0.842105263","0.093559487","1.258263929","0.985178142","0.718847005","0.001018456","5.534977349","0.273633486","0.065249724","17.80829936","587.4408471","0.026273363","0.056015102","1.922633873","-3.6861" +"UMLCN0132","L","hexyl acetate","CCCCCCOC(=O)C","C8H16O2","Esters","","NREL (2014)","IQT","32.2","0.666666667","0.080321616","1.047900149","0.885680509","0.715496191","8.80E-04","0","0.410857082","0.045029386","5.230029289","269.4708134","0.077943325","0.022008994","1.014020307","-1.1703" +"UMLCN0133","L","trilaurin","CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC","C39H74O6","Esters","","NREL (2014)","Other Ignition Delay Method","100","0.863636364","0.073048728","1.198483694","0.997759697","0.690338839","0.001132677","24.88004173","0.252079916","0.046553943","32.92923702","1152.317238","0.052692705","0.133655899","3.041406528","-7.8182" +"UMLCN0134","L","methyl hexanoate","CCCCCC(=O)OC","C7H14O2","Esters","","Marquardt (2015)","IQT","25.3","0.625","0.074807714","1.034548099","0.984943229","0.76310685","6.00E-04","0","0.441976334","0.051031036","3.805166289","246.9290844","0.031960938","0.013204083","1.059327303","-0.7667" +"UMLCN0135","L","methyl valerate","CCCCC(=O)OC","C6H12O","Esters","","Marquardt (2015)","IQT","13.3","0.571428571","0.072168784","0.985479586","0.990808619","0.778666028","7.63E-05","0","0.479172848","0.072168784","2.55037037","203.5098277","0.033723533","0.00145024","0.77548875","-0.4787" +"UMLCN0136","L","diisobutyl ether","CC(C)COCC(C)C","C8H18O","Ethers","","Marquardt (2015)","IQT","59.7","0.5","0.068041382","1.191623336","1.639021574","1.57908839","0.002227674","0","0.321877869","0.068041382","1.801944444","323.9565429","-0.073923824","0.057919517","2.408131482","1.0149" +"UMLCN0137","L","tributyrin","CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC","C15H26O6","Esters","","NREL (2004)","Other Ignition Delay Method","7","0.7","0.031969107","0.923113066","0.983095442","0.734691082","-0.00183988","1.36E-129","0.414933591","0.018922373","2.756161302","349.2595601","0.09971962","-0.084634481","1.852311703","-0.9062" +"UMLCN0138","L","2-butyl oleate","O(C(=O)CCCCCCCC=CCCCCCCCC)C(C)CC","C22H42O2","Esters","Olefins","NREL (2014)","Other Ignition Delay Method","72","0.782608696","0.086161154","1.232911159","0.967484838","0.701804013","9.08E-04","1.559356949","0.32467741","0.059810852","18.18150693","706.9923802","0.049329365","0.059032129","1.450736454","-2.4298" +"UMLCN0139","L","triethylene glycol monomethyl ether","COCCOCCOCCO","C7H16O4","Ethers","Alcohols","NREL (2014)","IQT","80.7","0.8","0.045205963","1.354795859","1.642098918","1.72775949","-0.011493115","2.03E-92","0.385676774","0.027247295","2.748341443","376.2014415","-0.382118309","-0.298820993","1.417209722","-0.7507" +"UMLCN0140","L","1,6-dimethoxyhexane","COCCCCCCOC","C8H18O2","Ethers","","NREL (2014)","Blend (Method?)","88","0.777777778","0.094692343","1.378496954","1.791128307","1.770996122","0.002253248","0","0.338375027","0.06159991","6.675389739","362.2446461","-0.173118265","0.060837694","1.76820625","-1.2324" +"UMLCN0141","L","1,2-dimethoxyethane","COCCOC","C4H10O2","Ethers","","NREL (2014)","IQT","81","0.6","0.083333333","1.347568637","2.001329096","1.996682702","-0.002108237","0","0.387198735","0","1.381944444","308.9107521","-0.218570635","-0.031623562","1.844360938","-0.0804" +"UMLCN0142","L","ethyl tetradecanoate","CCCCCCCCCCCCCC(=O)OCC","C16H32O2","Esters","","NREL (2014)","CFR","67","0.823529412","0.105032841","1.233541609","0.962030744","0.713019746","0.001074288","4.845086751","0.291074255","0.073092858","15.60484599","506.6345434","0.040710299","0.052640102","1.920640497","-2.8203" +"UMLCN0143","L","butyl hexadecanoate","CCCCCCCCCCCCCCCC(=O)OCCCC","C20H40O2","Esters","","NREL (2014)","Blend (5%-7%)","89","0.857142857","0.097052877","1.278777235","0.996387187","0.72549281","9.62E-04","7.97027449","0.259182046","0.067971915","20.73771797","634.0336277","0.022030526","0.058709544","2.217177774","-4.2621" +"UMLCN0144","L","n-butyl octadecanoate","CCCCCCCCCCCCCCCCCC(=O)OCCCC","C22H44O2","Esters","","NREL (2014)","Other Ignition Delay Method","86","0.869565217","0.09984759","1.296074675","1.007425979","0.732656799","9.09E-04","9.565067692","0.24700142","0.070121013","23.68230186","702.2548175","0.017787689","0.060910173","2.491054531","-4.8381" +"UMLCN0145","L","methyl linolenate","CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC","C19H32O2","Esters","Olefins","NREL (2014)","IQT","37","0.7","0.076462009","1.218602227","1.086633122","0.787709735","9.59E-04","1.480102304","0.434759758","0.049985155","10.75148552","501.5033409","-0.009514682","0.049867335","0.858675","0.1531" +"UMLCN0146","L","ethyl palmitate","CCCCCCCCCCCCCCCC(=O)OCC","C18H36O2","Esters","","NREL (2014)","Blend","80","0.842105263","0.107695129","1.258263929","0.973670992","0.718847005","0.001018456","7.559137134","0.273633486","0.075277928","18.53298806","586.1447846","0.036467462","0.056015102","2.246956249","-3.3963" +"UMLCN0147","L","2-methoxyethanol","COCCO","C3H8O2","Ethers","Alcohols","NREL (2014)","IQT","15.5","0.5","0","1.306711429","1.431476469","1.59936622","-0.018619199","0","0.549918677","0","0.565972222","244.4429392","-0.15627493","-0.223430391","0.958102094","-0.4889" +"UMLCN0148","L","methyl octadecanoate","CCCCCCCCCCCCCCCCCC(=O)OC","C19H38O2","Esters","","NREL (2014)","CFR","86","0.85","0.113399744","1.281733414","1.025696906","0.753932748","9.90E-04","8.741609361","0.25657594","0.079638886","20.93515407","655.3047543","0.006561253","0.057433868","2.694938112","-4.2227" +"UMLCN0149","L","butyl butanoate","CCCCOC(=O)CCC","C8H16O2","Esters","","NREL (2014)","IQT","18","0.666666667","0.055172484","1.047900149","0.941838622","0.715496191","8.80E-04","0","0.421045266","0.041902312","4.096096466","267.9705475","0.046194028","0.022008994","0.981145192","-0.8061" +"UMLCN0150","L","methyl dodecanoate","CCCCCCCCCCCC(=O)OC","C13H26O2","Esters","","NREL (2014)","IQT","66.5","0.785714286","0.10643959","1.203052997","0.996700399","0.741209991","0.001140207","1.772880894","0.313753027","0.073805912","12.16076241","414.4889393","0.019289764","0.045608281","1.715577962","-2.4947" +"UMLCN0151","L","2,2-dimethoxypropane","CC(C)(OC)OC","C5H12O2","Ethers","","Marquardt (2015)","IQT","31.3","0.333333333","0","0.891586383","1.492845427","1.484783981","1.70E-04","0","0.392650579","0","0","239.2762383","0.089932272","0.00305569","2.171972501","0.019" +"UMLCN0152","L","methyl hexadecanoate","CCCCCCCCCCCCCCCC(=O)OC","C17H34O2","Esters","","NREL (2014)","IQT","85.9","0.833333333","0.111742564","1.260601251","1.015684604","0.748346062","0.001046688","7.897124548","0.271758317","0.078292815","17.992093","569.2399237","0.01080409","0.054427796","2.397635141","-3.6467" +"UMLCN0153","L","methyl sorbate ","C/C=C/C=C/C(=O)OC","C7H10O2","Esters","Olefins","NREL (2014)","IQT","6","0.375","0.035050047","0.94335873","1.041537906","0.904016073","-7.44E-04","0","0.649802448","0.022680461","0","146.7540603","0.030644908","-0.013400909","0.605777632","1.2796" +"UMLCN0154","L","ethyl decanoate","CCCCCCCCCC(=O)OCC","C12H24O2","Esters","","NREL (2014)","CFR","51","0.769230769","0.096158548","1.164898456","0.939849415","0.706102887","0.001147958","0.647940596","0.339636135","0.065445113","9.830473358","380.3327994","0.049195973","0.04247446","1.22708396","-1.6683" +"UMLCN0155","L","methyl palmitoleate","CCCCCC/C=C\CCCCCCCC(=O)OC","C17H32O2","Esters","Olefins","NREL (2014)","IQT","56.6","0.777777778","0.093584765","1.236548666","1.035069434","0.759860268","0.001033648","2.220655894","0.362271162","0.061682493","14.37323392","542.4460735","0.004979013","0.051682411","1.345670402","-1.5157" +"UMLCN0156","L","butyl valerate","CCCCC(=O)OCCCC","C9H18O2","Esters","","Marquardt (2015)","IQT","23.5","0.7","0.057008892","1.084297068","0.941889495","0.710265281","0.001030213","0","0.396239528","0.040738728","5.25597301","290.1435812","0.044949837","0.028845964","1.086543966","-1.0941" +"UMLCN0157","L","acetal","CCOC(C)OCC","C6H14O2","Ethers","","Marquardt (2015)","IQT","54.1","0.571428571","0.048112522","1.134149734","1.445173943","1.454088926","0.001325077","0","0.367450407","0.048112522","1.446759259","313.4461811","0.055919498","0.027826612","1.557484659","0.8705" +"UMLCN0158","L","vinyl laurate","CCCCCCCCCCCC(=O)OC=C","C14H26O2","Esters","Olefins","Marquardt (2015)","IQT","77","0.8","0.097778223","1.177555565","0.844425615","0.588248472","0.001087526","1.243809446","0.393642903","0.067214774","11.93218531","392.0127582","0.050598639","0.044588562","1.531873724","-2.4105" +"UMLCN0159","L","1-butoxy-2-propanol","CCCCOCC(C)O","C7H16O2","Ethers","Alcohols","NREL (2014)","IQT","36.1","0.625","0.070397193","1.212461352","1.24416285","1.27919463","-0.003893047","0","0.443536955","0.048067815","3.493977702","261.5710415","-0.110418422","-0.093433126","0.9705865","-1.115" +"UMLCN0160","L","diethylene glycol dimethyl ether","COCCOCCOC","C6H14O3","Ethers","","NREL (2014)","Blend","109","0.75","0.050296116","1.36247869","1.962332738","1.947853072","-0.003085492","0","0.345861234","0.033447893","2.618202948","361.2024146","-0.331480744","-0.067880832","1.717816305","-0.2113" +"UMLCN0161","L","sec-butyl hexadecanoate","CCCCCCCCCCCCCCCC(=O)OC(C)CC","C20H40O2","Esters","","Creton (2011)","Unknown","84.8","0.80952381","0.095968459","1.232992371","0.940311019","0.688624803","9.62E-04","8.095454029","0.266077434","0.069314654","18.9016435","619.9025476","0.059395279","0.058709544","2.184503072","-3.9848" +"UMLCN0162","L","butyl decanoate","CCCCCCCCCC(=O)OCCCC","C14H28O2","Esters","","NREL (2014)","CFR","55","0.8","0.083079316","1.203158035","0.962972881","0.70849547","0.001123032","0.861232092","0.312552218","0.056835679","12.02945416","430.8940661","0.034759036","0.04829038","1.324196875","-2.5341" +"UMLCN0163","L","1,4-cyclohexanedimethanol divinyl ether","C=COCC1CCC(CC1)COC=C","C12H20O2","Ethers","Olefins","Marquardt (2015)","IQT","61.1","0.428571429","0.065722928","1.244725876","1.34370411","1.387369684","0.001985661","7.64E-105","0.49811604","0.037753083","6.659830404","340.9577216","-0.08778358","0.067512471","1.823529412","0.4982" +"UMLCN0164","L","methyl oleate","CCCCCCCC/C=C\CCCCCCCC(=O)OC","C19H36O2","Esters","Olefins","NREL (2014)","CFR","56","0.8","0.097511669","1.259804326","1.042156563","0.76320978","9.84E-04","2.804809314","0.338950147","0.065691165","17.27744933","563.7026948","7.38E-04","0.055108767","1.533054","-2.0917" +"UMLCN0165","L","dodecyl vinyl ether","CCCCCCCCCCCCOC=C","C14H28O","Ethers","Olefins","Marquardt (2015)","IQT","101.7","0.857142857","0.111679661","1.380203558","1.356058614","1.345603245","0.001562216","2.086096117","0.339686368","0.077922901","14.60478441","468.251857","-0.055817796","0.065613067","1.799629721","-2.7847" +"UMLCN0166","L","1-methoxy-2-propanol","CC(COC)O","C4H10O2","Ethers","Alcohols","Marquardt (2015)","IQT","16.3","0.4","0","1.15311575","1.343340944","1.445918431","-0.011430371","0","0.554229297","0","0.430555556","194.8312026","-0.125534258","-0.171455562","0.969360938","-0.4996" +"UMLCN0167","L","propyl decanoate","CCCCCCCCCC(=O)OCCC","C13H26O2","Esters","","NREL (2014)","CFR","53","0.785714286","0.08710224","1.185193938","0.955928484","0.706959948","0.001140207","0.620051819","0.325267774","0.062182811","10.83636175","414.4954024","0.038067212","0.045608281","1.186077817","-2.2461" +"UMLCN0168","L","propyl linolenate","CCCOC(=O)CCCCCCCC=CCC=CCC=CCC","C21H36O2","Esters","Olefins","NREL (2014)","Other Ignition Delay Method","27","0.727272727","0.071953731","1.228086188","1.053805835","0.753837395","9.20E-04","1.661627598","0.41658033","0.048349771","12.26949644","589.2614655","0.005019929","0.053380762","0.839148729","-0.1743" +"UMLCN0169","L","methyl heptanoate","CCCCCCC(=O)OC","C8H16O2","Esters","","Marquardt (2015)","IQT","34.2","0.666666667","0.08787918","1.074926366","0.983216823","0.753263","8.80E-04","1.64E-248","0.410857082","0.052897042","5.125774046","264.6277048","0.029892074","0.022008994","1.119977518","-1.0547" +"UMLCN0170","L","butyl linolenate","CCCCOC(=O)CCCCCCCC=CCC=CCC=CCC","C22H38O2","Esters","Olefins","NREL (2014)","Other Ignition Delay Method","29","0.739130435","0.070297402","1.238679018","1.057185455","0.755003598","9.00E-04","4.751751189","0.405607812","0.046710173","13.45239937","616.4245918","0.001711753","0.054870281","0.830802823","-0.4623" +"UMLCN0171","L","ethyl stearate","CCCCCCCCCCCCCCCCCC(=O)OCC","C20H40O2","Esters","","NREL (2014)","CFR","76.8","0.857142857","0.109730996","1.278777235","0.985258204","0.72549281","9.62E-04","8.372415153","0.259182046","0.076916731","21.47663555","661.1808989","0.032224625","0.058709544","2.544455421","-3.9723" +"UMLCN0172","L","ethyl oleate","CCCCCCCC/C=C\CCCCCCCC(=O)OCC","C20H38O2","Esters","Olefins","NREL (2014)","Other Ignition Delay Method","61","0.80952381","0.094777515","1.257314149","1.001048298","0.733056","9.59E-04","3.049461723","0.337141565","0.063840742","17.8101527","629.288432","0.026401548","0.056553329","1.435649425","-1.8413" +"UMLCN0173","L","linolenic acid","CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O","C18H30O2","Acids","Olefins","NREL (2014)","Other Ignition Delay Method","20","0.684210526","0.077072935","1.193715935","0.655548636","0.376200851","-0.001878701","1.435467363","0.456307894","0.050156454","10.09150298","371.7337449","0.081252759","-0.092056326","0.85509775","-0.0979" +"UMLCN0174","L","butyl linoleate","CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCC","C22H40O2","Esters","Olefins","NREL (2014)","Other Ignition Delay Method","54","0.782608696","0.076105097","1.257165397","1.039160011","0.746184601","9.05E-04","5.885444418","0.369553467","0.050429427","16.58884982","601.321876","0.005908902","0.057023484","1.15625","-1.3129" +"UMLCN0175","L","ethyl valerate","CCCCC(=O)OCC","C7H14O2","Esters","","Marquardt (2015)","IQT","18.6","0.625","0.066884347","1.004347089","0.925847425","0.724184541","6.00E-04","0","0.449231943","0.051031036","3.073943689","234.4725223","0.059386779","0.013204083","0.761294565","-0.2283" +"UMLCN0176","L","propyl hexadecanoate","CCCCCCCCCCCCCCCC(=O)OCCC","C19H38O2","Esters","","NREL (2014)","Other Ignition Delay Method","85","0.85","0.10047792","1.268976301","0.98920722","0.722089508","9.90E-04","8.432824843","0.266085069","0.072665026","19.54202353","635.4074936","0.025338701","0.057433868","2.166602542","-3.9741" +"UMLCN0177","L","propyl valerate","CCCCC(=O)OCCC","C8H16O","Esters","","Marquardt (2015)","IQT","20.7","0.666666667","0.060039182","1.047900149","0.938124726","0.715496191","8.80E-04","0","0.421045266","0.046048821","4.070124244","262.495046","0.048258013","0.022008994","0.827299039","-0.8061" +"UMLCN0178","L","2-ethoxyethyl ether","CCOCCOCCOCC","C8H18O3","Ethers","","NREL (2014)","Other Ignition Delay Method","123","0.8","0.047419633","1.321375787","1.840997861","1.789661224","1.61E-04","0.002888364","0.30918291","0.031853849","4.218966837","374.1424547","-0.271302061","0.00450595","1.98309569","0.2895" +"UMLCN0179","L","tetrahydrofurfuryl acetate","CC(=O)OCC1CCCO1","C7H12O3","Esters","Cyclic Ethers","Marquardt (2015)","IQT","18.2","0.3","0.040741172","0.99302968","1.16557003","1.033490429","-0.00328681","0","0.520734377","0.023392481","3.347694633","237.1884537","0.0024667","-0.072309818","0.579767614","-0.8385" +"UMLCN0180","L","1,4-diethoxybutane","CCOCCCCOCC","C8H18O2","Ethers","","NREL (2014)","Blend (Method?)","97","0.777777778","0.078025676","1.327022169","1.689444514","1.697082469","0.002253248","0","0.338375027","0.050815783","5.650891282","361.4829572","-0.105398135","0.060837694","1.911063393","-0.1556" +"UMLCN0181","L","methyl tetradecanoate","CCCCCCCCCCCCCC(=O)OC","C15H30O2","Esters","","Marquardt (2015)","IQT","75.8","0.8125","0.109532992","1.234924708","1.005888059","0.743882526","0.001100253","5.107616267","0.290368353","0.076457264","15.06477076","473.0208847","0.015046927","0.050611629","2.069726327","-3.0707" +"UMLCN0182","L","ethyl acetoacetate","CCOC(=O)CC(=O)C","C6H10O3","Esters","Ketones","Marquardt (2015)","IQT","13.7","0.5","0.040965135","0.764876176","0.868595387","0.733588121","-0.003359222","0","0.563635123","0.035932185","0.236064815","142.9631561","0.092129231","-0.060465994","0.71104079","0.0425" +"UMLCN0183","L","isobutyl hexadecanoate","CCCCCCCCCCCCCCCC(=O)OCC(C)C","C20H40O2","Esters","","NREL (2014)","Unknown","84","0.80952381","0.093200912","1.245172348","0.989577447","0.720146602","9.62E-04","9.859043213","0.280156018","0.069728505","18.57001285","646.6308661","0.022352686","0.058709544","2.235232862","-3.1645" +"UMLCN0184","L","isopropyl hexadecanoate","CCCCCCCCCCCCCCCC(=O)OC(C)C","C19H38O2","Esters","","NREL (2014)","Other Ignition Delay Method","83","0.8","0.103234057","1.22102197","0.921399482","0.684845542","9.90E-04","8.030552781","0.273122045","0.071971445","17.97594137","590.8027603","0.071710325","0.057433868","2.314990465","-3.6968" +"UMLCN0185","L","ethyl hexanoate","CCCCCC(=O)OCC","C8H16O2","Esters","","NREL (2014)","IQT","27.8","0.666666667","0.070052379","1.047900149","0.925271279","0.715496191","8.80E-04","0","0.421045266","0.047294375","4.33352277","268.7823711","0.057624304","0.022008994","0.93709723","-0.5163" +"UMLCN0186","L","dibutoxymethane","CCCCOCOCCCC","C9H20O2","Ethers","","NREL (2014)","Unknown","74","0.8","0.061798469","1.330332154","1.496773554","1.459495567","0.00241278","0","0.346018323","0.034344336","6.795084877","352.0420786","-0.048828449","0.072383401","1.661605645","-1.3289" +"UMLCN0187","L","oleic acid","CCCCCCCC/C=C\CCCCCCCC(=O)O","C18H34O2","Acids","Olefins","NREL (2014)","Other Ignition Delay Method","46","0.789473684","0.099525906","1.237759737","0.604349855","0.37486031","-0.00162899","1.748294402","0.3551738","0.066984323","16.5795492","452.4697718","0.091505618","-0.086336444","1.597015388","-2.3427" +"UMLCN0188","L","propyl linoleate","CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCC","C21H38O2","Esters","Olefins","NREL (2014)","Other Ignition Delay Method","42.5","0.772727273","0.078067094","1.247278369","1.03437322","0.744027453","9.28E-04","5.395066954","0.380117579","0.052506585","15.40306059","636.4422394","0.009217078","0.055699186","1.055156196","-1.0249" +"UMLCN0189","L","2-ethoxyethyl acetate","CCOCCOC(=O)C","C6H12O3","Esters","Ethers","NREL (2014)","Blend (20%, method?)","40","0.625","0.03676634","1.011165171","1.300691404","1.173114928","-0.003874661","0","0.482056282","0.023651232","1.528291761","243.9087621","-0.008547303","-0.077493224","0.83379881","0.1406" +"UMLCN0190","L","methyl linoleate","CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC","C19H34O2","Esters","Olefins","NREL (2014)","IQT","43.9","0.75","0.083721628","1.238710898","1.06405164","0.774347719","9.74E-04","3.380275642","0.396299283","0.05469621","13.87820984","553.2676003","-0.005317533","0.052594512","1.133900509","-0.6975" +"UMLCN0191","L","menthyl acetate","CC1CCC(C(C1)OC(=O)C)C(C)C","C12H22O2","Esters","Cyclic","Marquardt (2015)","IQT","19.5","0.214285714","0.059366215","0.964473307","0.79688508","0.625079685","0.00110137","0","0.396229377","0.045340087","3.527597317","309.8501129","0.097763317","0.039649333","1.278863889","1.0354" +"UMLCN0192","L","dibutyl ether","CCCCOCCCC","C8H18O","Ethers","","Marquardt (2015)","IQT","115.4","0.75","0.087115428","1.352177398","1.660505507","1.601506437","0.002227674","1.34E-238","0.321877869","0.065122868","6.818133503","298.0820095","-0.074431487","0.057919517","1.759621296","-1.1803" +"UMLCN0193","L","Tripropylene glycol monomethyl ether","CC(CO)OCC(C)OCC(C)OC","C10H22O4","Ethers","Alcohols","NREL (2014)","IQT","81.3","0.615384615","0.048993677","1.151480034","1.537913927","1.538090485","-0.004699852","0","0.40221454","0.023609807","1.105047084","358.3646565","-0.294945715","-0.164494827","1.313450348","-0.7828" +"UMLCN0194","L","diethoxymethane","CCOCOCC","C5H12O2","Ethers","","Marquardt (2015)","IQT","57.3","0.666666667","0.058925565","1.26763321","1.54161481","1.586845118","1.70E-04","0","0.392650579","0.058925565","1.909722222","241.7311066","-0.019342122","0.00305569","1.658409211","0.4027" +"UMLCN0195","L","2-isopropoxyethanol","CC(C)OCCO","C5H12O2","Ethers","Alcohols","Marquardt (2015)","IQT","27.8","0.5","0.052704628","1.151229642","1.238847762","1.344871908","-0.007598684","0","0.47895647","0","0.579212963","212.5654686","-0.086425303","-0.13677631","1.132093421","-0.539" +"UMLCN0196","L","dipropylene glycol monomethyl ether","CCC(O)OCCCOC","C7H16O3","Ethers","Alcohols","Marquardt (2015)","IQT","43.9","0.666666667","0.054494591","1.212747559","1.255374941","1.34994335","-0.00668688","1.92E-289","0.471380398","0.033054258","2.749824499","293.819351","-0.008727565","-0.167172","0.856333173","-1.0355" +"UMLCN0197","L","ethylene glycol vinyl ether","C=COCCO","C6H12O3","Ethers","Alcohols","Marquardt (2015)","IQT","14","0.6","0.0372678","1.281620294","1.293375526","1.487222702","-0.016717325","0","0.723188261","0","0.412222222","192.4359345","-0.105175173","-0.217325224","0.428571429","-0.4047" +"UMLCN0198","L","propylene glycol monomethyl ether acetate","CC(COC)OC(=O)C","C6H12O3","Ethers","Esters","Marquardt (2015)","IQT","24","0.5","0.02731009","0.926173318","1.324476093","1.168135216","-0.003874661","0","0.533606112","0.02395479","0.457916667","230.9053665","-0.014540755","-0.077493224","0.774507738","-0.1205" +"UMLCN0199","L","gamma-undecanolactone","CCCCCCCC1CCC(=O)O1","C11H20O2","Cyclic Esters","","Marquardt (2015)","IQT","52.6","0.461538462","0.067970625","1.093419654","0.83416157","0.638990232","0.001053914","9.39E-60","0.362688598","0.049877359","9.14044097","300.0106447","0.082563566","0.034779152","1.041349333","-2.0714" +"UMLCN0200","L","delta-undecalactone","CCCCCCC1CCCC(=O)O1","C11H20O2","Cyclic Esters","","Marquardt (2015)","IQT","48.6","0.384615385","0.062152554","1.093419654","0.853783857","0.638990232","0.001053914","3.40E-60","0.362688598","0.042604924","8.882738804","280.1639358","0.070356495","0.034779152","0.920137211","-2.0714" +"UMLCN0201","L","epsilon-decalactone","CCCCC1CCCCC(=O)O1","C10H18O2","Cyclic Esters","","Marquardt (2015)","IQT","40.5","0.25","0.061488485","1.063780595","0.850469571","0.636605503","9.64E-04","0","0.384753452","0.038733813","7.295814909","260.2503126","0.068708669","0.028934933","0.920321349","-1.7834" +"UMLCN0202","L","whiskey lactone","CCCCC1C(CC(=O)O1)C","C9H16O2","Cyclic Esters","","Marquardt (2015)","IQT","27.2","0.272727273","0.052127043","0.963850618","0.822728158","0.629216944","8.07E-04","0","0.448872053","0.04371804","4.014726946","198.714612","0.077929641","0.021792","0.828315851","-0.786" +"UMLCN0203","L","butyl levulinate","CCCCOC(=O)CCC(=O)C","C9H16O3","Ketones","Esters","NREL (2014)","IQT","14.4","0.636363636","0.042611863","0.924790662","0.811529028","0.67148458","-3.15E-04","0","0.479963506","0.032151585","2.90579743","270.8763816","0.098414134","-0.008517653","0.76820625","-0.7885" +"UMLCN0204","L","3-octanone","CCCCCC(=O)CC","C8H16O","Ketones","","NREL (2014)","IQT","36","0.625","0.097354846","1.102889283","0.814828174","0.545713079","-1.61E-04","0","0.373323509","0.075935911","4.999962207","230.0084909","-0.010007142","-0.003873818","1.214581119","-0.9556" +"UMLCN0205","L","cycloheptanone","C1CCCC(=O)CC1","C7H12O","Ketones","Cyclic","Marquardt (2015)","IQT","22.5","0","0.084154684","1.102695062","0.755909516","0.507391784","5.16E-17","0","0.386621563","0.056629865","6.509074074","265.5980315","-0.010050571","1.03E-15","1.7","-1.3462" +"UMLCN0206","L","2-nonanone","CCCCCCCC(=O)C","C9H18O","Ketones","","Marquardt (2015)","IQT","46.1","0.666666667","0.113239216","1.140925609","0.786907803","0.554275233","-1.64E-04","9.62E-244","0.356133229","0.077993185","6.994269652","280.3154686","0.002927407","-0.004431755","1.356220302","-1.6078" +"UMLCN0207","L","4-methyl-2-pentanone","CC(C)CC(=O)C","C6H12O","Ketones","","Marquardt (2015)","IQT","12.6","0.333333333","0","0.88646729","0.696126185","0.520629855","-1.36E-04","0","0.44221035","0","0.722222222","199.039415","0.013412093","-0.002447645","1.500662633","0.3538" +"UMLCN0208","L","3-pentanone","CCC(=O)CC","C5H10O","Ketones","","NREL (2014)","IQT","14.6","0.4","0","0.915782169","0.753907397","0.530805128","-1.04E-04","0","0.418448735","0","1.381944444","218.9238148","-0.00114821","-0.00156025","1.969360938","-0.0916" +"UMLCN0209","L","3,3,5-trimethylcyclohexanone","CC1CC(=O)CC(C1)(C)C","C9H16O","Ketones","Cyclic","Marquardt (2015)","IQT","11.9","0","0.057008892","0.884110682","0.692529899","0.489426722","5.84E-17","0","0.421045266","0.044659908","2.805069444","223.6714077","0.004558603","1.52E-15","1.087102404","1.1746" +"UMLCN0210","L","2-octanone","CCCCCCC(=O)C","C8H16O","Ketones","","Marquardt (2015)","IQT","36.6","0.625","0.11029902","1.102889283","0.767186085","0.545713079","-1.61E-04","0","0.379825756","0.070953696","5.601625094","231.8279394","0.005050346","-0.003873818","1.294581119","-1.3198" +"UMLCN0211","L","menthone","C[C@@H]1CC[C@H](C(=O)C1)C(C)C","C10H18O","Ketones","Cyclic","Marquardt (2015)","IQT","20.6","0.090909091","0.0669367","1.003861905","0.811189808","0.512353443","5.34E-17","0","0.405077544","0.055257759","3.189583333","268.2287308","-0.022216392","1.55E-15","1.423593535","0.8438" +"UMLCN0212","L","4-hydroxy-4-methyl-2-pentanone","CC(=O)CC(C)(C)O","C6H12O2","Ketones","Alcohols","Marquardt (2015)","IQT","11.5","0.285714286","0","0.693373129","0.63002045","0.643711508","-0.007283251","0","0.53662177","0","0.243055556","162.2454091","0.073309273","-0.13838176","1.42932953","-0.0853" +"UMLCN0213","L","2,4-dimethyl-3-pentanone","CC(C)C(=O)C(C)C","C7H14O","Ketones","","NREL (2014)","IQT","14.4","0.285714286","0","0.866015446","0.824455996","0.514762337","-1.53E-04","0","0.354759099","0","0","233.2911362","-0.019467619","-0.003217983","2.703590074","1.2048" +"UMLCN0214","L","cyclohexanone","C1CCC(=O)CC1","C6H10O","Ketones","","Marquardt (2015)","IQT","10.4","0","0.07904902","1.052377745","0.727708198","0.495821859","2.91E-17","0","0.424723413","0.036084392","5.239490741","173.793781","-0.007829247","4.94E-16","1.294117647","-1.0582" +"UMLCN0215","L","2-heptanone","CCCCCC(=O)C","C7H14O","Ketones","","NREL (2014)","IQT","30","0.571428571","0.100343679","1.05569469","0.747219064","0.53828678","-1.53E-04","0","0.408222011","0.088015518","4.242592593","221.3219381","0.007138899","-0.003217983","1.232700704","-1.0318" +"UMLCN0216","L","1-methyl-3-dodecylcyclohexane","CCCCCCCCCCCCC1CCCC(C1)C","C19H38","Naphthenes","","NREL (2014)","Unknown","70","0.578947368","0.104958951","1.396121884","1.36407367","1.396121884","-1.06E-16","4.252674173","0.211896183","0.076889161","22.32197253","589.1252643","-0.028429964","-6.06E-15","2.227558101","-2.4602" +"UMLCN0217","L","cyclohexyleicosane","CCCCCCCCCCCCCCCC(CCCC)C1CCCCC1","C26H52","Naphthenes","","Creton (2011)","Unknown","66","0.692307692","0.103637463","1.423816568","1.409035881","1.423816568","-4.71E-16","6.196142774","0.187106342","0.072461978","32.83296962","784.0300652","-0.046333934","-3.68E-14","3.040162615","-4.6712" +"UMLCN0218","L","methylcyclohexane","CC1CCCCC1","C7H14","Naphthenes","","Marquardt (2015)","IQT","24.4","0","0.112630946","1.326530612","1.274217785","1.326530612","7.54E-17","0","0.296253813","0.102062073","7.437175926","270.7619589","-0.00797372","1.58E-15","1.976655953","-0.2194" +"UMLCN0219","L","propylcyclohexane","CCCC1CCCCC1","C9H18","Naphthenes","","Creton (2011)","Unknown","52","0.222222222","0.109107988","1.364197531","1.335971829","1.364197531","7.55E-17","0","0.262278496","0.082133213","10.43243481","326.8177894","-0.013958174","2.04E-15","1.494982518","-0.64" +"UMLCN0220","L","bicyclohexyl","C1CCC(CC1)C2CCCCC2","C12H22","Naphthenes","","NREL (2014)","Unknown","51","0.076923077","0.091359936","1.357638889","1.347884307","1.357638889","2.84E-04","0","0.229207976","0.058925565","15.39064815","370.5526534","-0.016829988","0.009929536","2.456169853","-1.3178" +"UMLCN0221","L","cyclohexane","C1CCCCC1","C6H12","Naphthenes","","Marquardt (2015)","IQT","20","0","0.125","1.416666667","1.416666667","1.416666667","7.53E-17","0","0.220218789","0","9","241.3393075","-0.012544065","1.35E-15","3.251629167","-1.728" +"UMLCN0222","L","n-butyldecalin","CCCCC1CCCC2C1CCCC2","C14H26","Naphthenes","","NREL (2014)","Unknown","31","0.2","0.082694318","1.326530612","1.307749979","1.326530612","2.44E-04","0","0.247520831","0.057578333","15.26512039","387.1592103","-0.018104244","0.01002001","1.609113199","-1.029" +"UMLCN0223","L","1,3,5-trimethylcyclohexane","CC1CC(CC(C1)C)C","C9H18","Naphthenes","","Marquardt (2015)","IQT","30.5","0","0.082133213","1.203703704","1.079424157","1.203703704","7.59E-17","0","0.304237833","0.077435936","4.387916667","305.3060609","2.84E-04","2.05E-15","2.557727779","0.5874" +"UMLCN0224","L","sec-butyldecalin","CCC(C)C1CCCC2C1CCCC2","C14H26","Naphthenes","","Creton (2011)","Unknown","34","0.133333333","0.079481942","1.275510204","1.233631073","1.275510204","2.44E-04","0","0.266189669","0.054262589","12.16428784","388.8576011","-0.012985224","0.01002001","1.229031486","-0.8632" +"UMLCN0225","L","2-methyl-2-cyclohexylpentadecane","CCCCCCCCCCCCCC(C)(C)C1CCCCC1","C22H44","Naphthenes","","Creton (2011)","Unknown","45","0.590909091","0.102010161","1.342975207","1.290864117","1.342975207","-3.35E-16","1.90595586","0.211749586","0.069784933","25.0715185","602.7603982","-0.022591032","-2.21E-14","2.455338916","-2.799" +"UMLCN0226","L","2-methyl-2-decalyldecane","CCCCCCCCC(C)(C)C1CCCC2CCCCC12","C21H40","Naphthenes","","Creton (2011)","Unknown","37","0.363636364","0.079948375","1.279478458","1.222967873","1.279478458","1.64E-04","2.451863365","0.237952084","0.05298832","20.92066162","552.8582606","-0.014633256","0.010197689","1.444901074","-1.1882" +"UMLCN0227","L","1,2,4-trimethylcyclohexane","CC1CCC(C(C1)C)C","C9H18","Naphthenes","","Marquardt (2015)","IQT","24.4","0","0.095114297","1.203703704","1.082116933","1.203703704","7.59E-17","0","0.304237833","0.072067619","4.383935185","294.6332198","-3.52E-04","2.05E-15","1.478375813","0.9738" +"UMLCN0228","L","n-propyltetralin","CCCC1CCCC2=CC=CC=C12","C13H18","Naphthenes","Aromatics","NREL (2014)","Unknown","8","0.142857143","0.049348562","1.126068376","1.095979895","1.126068376","2.50E-04","0","0.483637683","0.032409827","6.790610355","288.1269487","-0.018025897","0.007995821","0.604996371","0.755" +"UMLCN0229","L","cyclohexyltetradecane","CCCCCCCCCCCCCCC1CCCCC1","C20H40","Naphthenes","","Creton (2011)","Unknown","57","0.65","0.112821158","1.438125","1.425318692","1.438125","-2.44E-16","5.839153684","0.187570942","0.080925003","26.92987876","609.7209567","-0.036915527","-1.46E-14","2.987788637","-3.808" +"UMLCN0230","L","3-cyclohexylhexane","CCCCCCC1CCCCC1","C12H24","Naphthenes","","NREL (2014)","Unknown","36","0.416666667","0.106731737","1.397569444","1.376098338","1.397569444","7.55E-17","0","0.230279072","0.074886355","14.93402006","405.3151615","-0.020190204","2.72E-15","2.254924219","-1.504" +"UMLCN0231","L","tert-butyldecalin","CC(C)(C)C1CCCC2C1CCCC2","C14H26","Naphthenes","","NREL (2014)","Unknown","24","0.066666667","0.077708","1.173469388","1.061445932","1.173469388","2.44E-04","0","0.288919873","0.052236177","10.63952664","387.8149196","0.00337226","0.01002001","1.432105313","1.0681" +"UMLCN0232","L","n-propyldecalin","CCCC1CCCC2C1CCCC2","C13H24","Naphthenes","","NREL (2014)","Unknown","35","0.142857143","0.082915315","1.313609467","1.293177082","1.313609467","2.63E-04","0","0.256428118","0.058012429","13.75236229","388.7243779","-0.016053537","0.00997839","1.291201014","-0.741" +"UMLCN0233","L","n-butylcyclohexane","CCCCC1CCCCC1","C10H20","Naphthenes","","NREL (2014)","IQT","47.8","0.3","0.108101429","1.3775","1.351813003","1.3775","1.22E-16","0","0.249772269","0.079642106","11.93358489","334.41992","-0.016021924","3.66E-15","1.962358847","-0.928" +"UMLCN0234","L","hept-2-ene","CCCCC=CC","C7H14","Olefins","","NREL (2014)","20% Blend, CFR","44","0.5","0.11785113","1.30952381","1.382359431","1.30952381","-5.27E-04","0","0.468557469","0.11785113","3.904444444","252.3229699","-0.022405807","-0.010540444","0.738560714","0.6382" +"UMLCN0235","L","ethylcyclohexane","CCC1CCCCC1","C8H16","Naphthenes","","NREL (2014)","IQT","35.8","0.125","0.110517172","1.34765625","1.312816003","1.34765625","1.22E-16","0","0.277440701","0.087115428","8.931064815","283.9219924","-0.011594894","2.94E-15","1.562907292","-0.8956" +"UMLCN0236","L","ethenylcyclohexane","C=CC1CCCCC1","C8H14","Olefins","Cyclic","Creton (2011)","Unknown","38","0.125","0.094570577","1.325892857","1.121723238","1.325892857","7.96E-17","0","0.445319897","0.058925565","7.088009259","241.0508046","-0.017748253","1.75E-15","1.181818182","0.0486" +"UMLCN0237","L","1-decene","CCCCCCCCC=C","C10H20","Olefins","","Marquardt (2015)","IQT","49.1","0.777777778","0.126180168","1.409722222","1.275940415","1.409722222","-3.63E-04","3.90E-58","0.390302752","0.089431479","9.537926351","322.9570992","-0.029162481","-0.010540444","1.373976032","-0.7136" +"UMLCN0238","L","1-hexene","CCCCC=C","C6H12","Olefins","","NREL (2014)","IQT","25.8","0.6","0.144337567","1.345833333","1.214631295","1.345833333","-6.20E-04","0","0.529911443","0","3.755972222","202.5850787","-0.020787935","-0.010540444","0.708604861","0.4384" +"UMLCN0239","L","2,2,6,6,8,8-hexamethyl-4-methylene-nonane","C=C(CC(C)(C)C)CC(C)(C)CC(C)(C)C","C16H32","Olefins","","Creton (2011)","Unknown","5","0.4","0.057507502","0.930208333","0.736390024","0.930208333","-2.24E-04","1.37E-232","0.328697353","0.049677791","3.54690051","407.7729014","0.03315004","-0.010540444","1.985902344","5.9071" +"UMLCN0240","L","1-heptene","CCCCCC=C","C7H14","Olefins","","NREL (2014)","IQT","32","0.666666667","0.12319982","1.369047619","1.231003764","1.369047619","-5.27E-04","0","0.484342902","0.102062073","5.174305556","230.7412101","-0.022845849","-0.010540444","1.160215618","0.1504" +"UMLCN0241","L","1-octene","CCCCCCC=C","C8H16","Olefins","","NREL (2014)","IQT","40","0.714285714","0.126966947","1.386160714","1.247155141","1.386160714","-4.58E-04","0","0.446918379","0.087115428","6.615915533","279.8131819","-0.024941843","-0.010540444","1.23373502","-0.1376" +"UMLCN0242","L","1-hexadecene","CCCCCCCCCCCCCCC=C","C16H32","Olefins","","NREL (2014)","IQT","75.9","0.866666667","0.12553644","1.444270833","1.335345955","1.444270833","-2.24E-04","6.00573944","0.296265469","0.0888056","18.42834374","512.9663171","-0.041830134","-0.010540444","2.348521999","-2.4416" +"UMLCN0243","L","9-methylheptadecane","CCCCCCCCC(C)CCCCCCCC","C18H38","Alkanes","","NREL (2014)","Unknown","66","0.823529412","0.12532864","1.417587178","1.383365453","1.417587178","-1.99E-04","2.155825225","0.208272756","0.087390948","20.31403877","582.8937517","-0.031190936","-0.01092025","2.82569341","-2.7088" +"UMLCN0244","L","diethylene glycol monomethyl ether","COCCOCCO","C5H12O3","Olefins","","Marquardt (2015)","IQT","38.3","0.714285714","0.048745259","1.338604698","1.568739622","1.684920274","-0.013740086","0","0.444070485","0.030150283","1.656879252","310.7138054","-0.269214598","-0.26106164","1.137744375","-0.6198" +"UMLCN0245","L","cyclooctane","C1CCCCCCC1","C8H16","Olefins","","NREL (2014)","IQT","22.3","0","0.125","1.4375","1.4375","1.4375","1.22E-16","0","0.200284263","0.088388348","12","299.8670477","-0.016725419","2.94E-15","3.666666667","-2.304" +"UMLCN0246","L","5-butyldodecane","CCCCCCCC(CCCC)CCCC","C16H34","Alkanes","","NREL (2014)","Unknown","45","0.8","0.119845708","1.407398897","1.376075094","1.407398897","-2.24E-04","0.014811042","0.217739904","0.085430658","17.35815141","537.2627401","-0.028798934","-0.010966278","2.572387427","-1.9774" +"UMLCN0247","L","1-dodecene","CCCCCCCCCCC=C","C12H24","Olefins","","NREL (2014)","IQT","56.8","0.818181818","0.125842977","1.425189394","1.299647205","1.425189394","-3.01E-04","0.001210964","0.349907003","0.089083768","12.48818398","381.4174916","-0.033385028","-0.010540444","1.644980026","-1.2896" +"UMLCN0248","L","2-methyl-1,3-butadiene","CC(=C)C=C","C5H8","Olefins","","Marquardt (2015)","IQT","13","0.25","0","0.975","0.886610173","0.975","-7.48E-04","0","0.61824645","0","0","114.3750474","-0.001123338","-0.008981207","1.242751303","1.8614" +"UMLCN0249","L","7,10-dimethyl-8-hexadecene","CCCCCCC(C)C=CC(C)CCCCCC","C18H36","Olefins","","NREL (2014)","Unknown","43","0.705882353","0.09900092","1.342320261","1.24714008","1.342320261","-1.99E-04","1.49667138","0.291446015","0.063612173","13.90439206","575.4898686","-0.023684053","-0.010540444","2.152570944","-0.9556" +"UMLCN0250","L","2,5-dimethyl-2,4-hexadiene","CC(=CC=C(C)C)C","C8H14","Olefins","","Marquardt (2015)","IQT","19.9","0.142857143","0.083333333","0.916666667","1.323153486","0.916666667","-4.57E-04","0","0.418805366","0","0","204.373103","-0.008593573","-0.009604","2.591797728","3.1124" +"UMLCN0251","L","1,9-decadiene","C=CCCCCCCC=C","C10H18","Olefins","","Marquardt (2015)","IQT","41","0.777777778","0.106649658","1.4","1.22255388","1.4","-3.63E-04","1.15E-73","0.461172916","0.072168784","7.655936791","276.9545944","-0.036998333","-0.009801","1.714285714","0.7742" +"UMLCN0252","L","1-nonene","CCCCCCCC=C","C9H18","Olefins","","NREL (2014)","Unknown","51","0.75","0.12647521","1.399305556","1.262212595","1.399305556","-4.05E-04","3.83E-255","0.416055921","0.089779189","8.07206987","286.0507487","-0.027051327","-0.010540444","1.304417813","-0.4256" +"UMLCN0253","L","7-hexyl-7-pentadecene","CCCCCCCC=C(CCCCCC)CCCCCC","C21H42","Olefins","","NREL (2014)","Unknown","47","0.8","0.096862065","1.383928571","1.400402599","1.383928571","-1.70E-04","1.074029909","0.263679718","0.062389344","22.38700222","670.8877002","-0.040607552","-0.010540444","2.25443303","-2.9375" +"UMLCN0254","L","3-octene","CCCCC=CCC","C8H16","Olefins","","Marquardt (2015)","IQT","36","0.571428571","0.106345198","1.334821429","1.328515501","1.334821429","-4.58E-04","0","0.424722949","0.083333333","5.109730726","290.9047384","-0.021216894","-0.010540444","0.812907292","-0.038" +"UMLCN0255","L","2-methyloctadecane","CCCCCCCCCCCCCCCCC(C)C","C19H40","Alkanes","","Marquardt (2015)","IQT","104","0.833333333","0.129822422","1.421883657","1.384784996","1.421883657","-1.88E-04","9.619412469","0.204106829","0.09206062","21.96741108","645.2038713","-0.031744285","-0.010900776","3.216916612","-3.1522" +"UMLCN0256","L","2,2-dimethyloctane","CCCCCCC(C)(C)C","C10H22","Alkanes","","NREL (2014)","Unknown","59","0.555555556","0.128033009","1.202424242","1.05146277","1.202424242","-3.62E-04","0","0.264267899","0.088388348","6.9844572","350.0430602","0.003655308","-0.011209516","2.254342671","0.5179" +"UMLCN0257","L","2,6,10-trimethyldodecane (aka farnesane)","CCC(C)CCCC(C)CCCC(C)C","C15H32","Alkanes","","NREL (2014)","IQT","58.6","0.642857143","0.107974306","1.301203704","1.203002807","1.301203704","-2.39E-04","1.95E-04","0.249169728","0.084930461","9.961896314","484.1932553","-0.009767503","-0.010993746","2.102340424","1.0494" +"UMLCN0258","L","7,8-dimethyltetradecane","CCCCCCC(C)C(C)CCCCCC","C16H34","Alkanes","","NREL (2014)","Unknown","40","0.733333333","0.115286277","1.3604856","1.304978031","1.3604856","-2.24E-04","1.67E-26","0.233881905","0.077372362","14.28809335","489.4093463","-0.021603632","-0.010966278","2.518966738","-1.4234" +"UMLCN0259","L","3-ethylpentane","CCC(CC)CC","C7H16","Alkanes","","Marquardt (2015)","IQT","34.1","0.5","0","1.290816327","1.218871993","1.290816327","-5.22E-04","0","0.293460064","0","4.0625","283.8326534","-0.009219332","-0.01147693","2.524888564","-1.0162" +"UMLCN0260","L","n-hexane","CCCCCC","C6H14","Alkanes","","NREL (2014)","IQT","47.9","0.6","0.25","1.382275132","1.346838172","1.382275132","-6.12E-04","0","0.267653608","0","5.536388889","259.5942843","-0.012762229","-0.01162084","2.560964047","-1.0494" +"UMLCN0261","L","n-heptane","CCCCCCC","C7H16","Alkanes","","Marquardt (2015)","IQT","52.8","0.666666667","0.176776695","1.398384354","1.366325958","1.398384354","-5.22E-04","0","0.254054166","0.176776695","7.008611111","292.0473291","-0.01485432","-0.01147693","2.553437215","-1.3374" +"UMLCN0262","L","4,5-diethyloctane","CCCC(CC)C(CC)CCC","C12H26","Alkanes","","NREL (2014)","Unknown","20","0.636363636","0.136535507","1.314369658","1.262425798","1.314369658","-3.00E-04","0","0.259250401","0.100592232","8.361258503","387.0838775","-0.01698592","-0.011102504","2.17708042","-1.0478" +"UMLCN0263","L","5-butylnonane","CCCCC(CCCC)CCCC","C13H28","Alkanes","","NREL (2014)","Unknown","53","0.75","0.12319982","1.386306002","1.34877446","1.386306002","-2.77E-04","0","0.235680454","0.092097643","12.88495607","437.5390336","-0.022540069","-0.011060883","2.750833376","-1.1134" +"UMLCN0264","L","2-methylheptadecane","CCCCCCCCCCCCCCCC(C)C","C18H38","Alkanes","","Marquardt (2015)","IQT","91","0.823529412","0.130193377","1.417587178","1.378563049","1.417587178","-1.99E-04","8.633792475","0.208272756","0.092366643","20.47217337","564.4156564","-0.029653607","-0.01092025","3.09999681","-2.8642" +"UMLCN0265","L","2,2,4,6,6-pentamethylheptane","CC(CC(C)(C)C)CC(C)(C)C","C12H26","Alkanes","","NREL (2014)","Unknown","9","0.363636364","0.072168784","1.001424501","0.714165546","1.001424501","-3.00E-04","0","0.268568819","0.072168784","2.675138889","359.4168855","0.029856353","-0.011102504","2.824297698","3.8882" +"UMLCN0266","L","10,13-dimethyldocosane","CCCCCCCCCC(C)CCC(C)CCCCCCCCC","C24H50","Alkanes","","Creton (2011)","Unknown","56","0.826086957","0.120771359","1.406770833","1.36544667","1.406770833","-1.48E-04","9.761621618","0.200757737","0.082152958","26.1842396","735.6983312","-0.037059756","-0.010827246","3.145515621","-2.6402" +"UMLCN0267","L","2,2,3-trimethylbutane","CC(C)C(C)(C)C","C7H16","Alkanes","","NREL (2014)","IQT","12.9","0.166666667","0","0.968112245","0.68757046","0.968112245","-5.22E-04","0","0.273277186","0","0","262.6873786","0.016606589","-0.01147693","2.601787454","2.1291" +"UMLCN0268","L","2,2-dimethylbutane","CCC(C)(C)C","C6H14","Alkanes","","Marquardt (2015)","IQT","24.4","0.2","0","1.005291005","0.746388332","1.005291005","-6.12E-04","0","0.29079143","0","1.270833333","242.401853","0.012698697","-0.01162084","2.43414781","1.8631" +"UMLCN0269","L","9,10-dimethyloctadecane","CCCCCCCCC(C)C(C)CCCCCCCC","C20H42","Alkanes","","NREL (2014)","Unknown","60","0.789473684","0.117571859","1.388234127","1.343336581","1.388234127","-1.78E-04","1.675099297","0.215028264","0.080966154","20.22851118","640.5177604","-0.029966149","-0.010883201","2.66077237","-2.5754" +"UMLCN0270","L","n-octane","CCCCCCCC","C8H18","Alkanes","","NREL (2014)","CFR","64","0.714285714","0.159517797","1.410590278","1.381396894","1.410590278","-4.55E-04","0","0.242555111","0.125","8.488202948","304.9653617","-0.01694509","-0.01136684","2.566502152","-1.6254" +"UMLCN0271","L","2,6-dimethyloctane","CCC(C)CCCC(C)C","C10H22","Alkanes","","Marquardt (2015)","IQT","51.7","0.555555556","0.116244858","1.277575758","1.171711416","1.277575758","-3.62E-04","0","0.274328152","0.097140452","5.600980726","354.7794693","-0.005985228","-0.011209516","1.80152314","0.6928" +"UMLCN0272","L","2,2,4,4,6,8,8-heptamethylnonane ","CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C","C16H34","Alkanes","","NREL (2014)","CFR","15","0.4","0.068325557","0.985179228","0.687948053","0.985179228","-2.24E-04","7.09E-247","0.25223879","0.061326299","3.996622732","422.9434232","0.042109906","-0.010966278","2.426466251","5.2586" +"UMLCN0273","L","octadecan-1-ol","CCCCCCCCCCCCCCCCCCO","C18H38O","Alcohols","","NREL (2014)","Other Ignition Delay Method","81","0.888888889","0.125416688","1.428502473","0.919879637","0.938959167","-0.001224968","10.47680987","0.227761539","0.088705656","22.5455342","599.6416148","-0.059485811","-0.068598227","3.167008875","-5.0054" +"UMLCN0274","L","3-ethyldecane","CCCCCCCC(CC)CC","C12H26","Alkanes","","NREL (2014)","Unknown","48","0.727272727","0.12809115","1.376958689","1.33298828","1.376958689","-3.00E-04","2.95E-32","0.242977749","0.090938416","11.40923202","425.6232672","-0.019931659","-0.011102504","1.891429026","-1.9126" +"UMLCN0275","L","n-heptadecane","CCCCCCCCCCCCCCCCC","C17H36","Alkanes","","NREL (2014)","Unknown","105","0.875","0.133629449","1.456939639","1.441115177","1.456939639","-2.10E-04","9.562243659","0.187295492","0.095045012","21.91565347","567.6378178","-0.035761191","-0.010941949","3.497469369","-4.2174" +"UMLCN0276","L","n-eicosane","CCCCCCCCCCCCCCCCCCCC","C20H42","Alkanes","","NREL (2014)","Unknown","110","0.894736842","0.131903559","1.46327381","1.44957654","1.46327381","-1.78E-04","10.86743529","0.177766169","0.093618584","26.40633676","680.3171251","-0.042033223","-0.010883201","3.812170061","-5.0814" +"UMLCN0277","L","2-methylpentane","CCCC(C)C","C6H14","Alkanes","","NREL (2014)","IQT","34.5","0.4","0","1.256613757","1.154757971","1.256613757","-6.12E-04","0","0.305196025","0","2.706018519","247.7580722","-0.004579185","-0.01162084","1.691585155","0.5918" +"UMLCN0278","L","n-tetradecane","CCCCCCCCCCCCCC","C14H30","Alkanes","","NREL (2014)","IQT","85.1","0.846153846","0.136505932","1.447959184","1.429240693","1.447959184","-2.56E-04","5.913181172","0.199774057","0.097541261","17.4291062","506.169645","-0.029489158","-0.011025","3.141791613","-3.3534" +"UMLCN0279","L","n-decane","CCCCCCCCCC","C10H22","Alkanes","","Marquardt (2015)","IQT","65.5","0.777777778","0.145710678","1.427878788","1.403214125","1.427878788","-3.62E-04","8.90E-34","0.224328152","0.106694174","11.46023227","379.4271945","-0.021126449","-0.011209516","2.647782999","-2.2014" +"UMLCN0280","L","2,5-dimethylundecane","CCCCCCC(C)CCC(C)C","C13H28","Alkanes","","NREL (2014)","Unknown","58","0.666666667","0.127966941","1.328543252","1.247718412","1.328543252","-2.77E-04","5.37E-74","0.252218441","0.082007706","9.984476358","435.1444855","-0.012536695","-0.011060883","2.033758","0.3724" +"UMLCN0281","L","3-methylheptane","CCCCC(C)CC","C8H18O","Alkanes","","Marquardt (2015)","IQT","45","0.571428571","0.164266427","1.316550926","1.243712962","1.316550926","-4.55E-04","0","0.281462171","0.144337567","5.534074074","316.4505009","-0.010022378","-0.01136684","1.701493498","-0.3724" +"UMLCN0282","L","n-nonane","CCCCCCCCC","C9H20","Alkanes","","Marquardt (2015)","IQT","60.9","0.75","0.150888348","1.420164609","1.393411127","1.420164609","-4.03E-04","9.43E-198","0.232758839","0.112796116","9.972577948","355.1452031","-0.019035771","-0.011279905","2.559959688","-1.9134" +"UMLCN0283","L","2-methylbutane","CCC(C)C","C5H12","Alkanes","","NREL (2014)","IQT","24.9","0.25","0","1.208888889","1.085756573","1.208888889","-7.39E-04","0","0.312468116","0","1.305555556","232.2739146","-0.002160584","-0.011816969","1.90821107","0.3362" +"UMLCN0284","L","n-nonadecane","CCCCCCCCCCCCCCCCCCC","C19H40","Alkanes","","NREL (2014)","Unknown","110","0.888888889","0.132396671","1.461380425","1.447039901","1.461380425","-1.88E-04","10.9799589","0.180686532","0.09402091","24.90910684","639.9755412","-0.039942545","-0.010900776","3.711766719","-4.7934" +"UMLCN0285","L","2-methylhexane","CCCCC(C)C","C7H16","Alkanes","","NREL (2014)","IQT","43.5","0.5","0.204124145","1.290816327","1.200772292","1.290816327","-5.22E-04","0","0.293460064","0","4.145185185","297.3479486","-0.006666306","-0.01147693","1.870415218","0.3038" +"UMLCN0286","L","n-pentane","CCCCC","C5H12 ","Alkanes","","NREL (2014)","20% Blend, CFR","30","0.5","0","1.36","1.320475875","1.36","-7.39E-04","0","0.283685699","0","4.076388889","228.22306","-0.010659831","-0.011816969","2.547455517","-0.7614" +"UMLCN0287","L","n-pentadecane","CCCCCCCCCCCCCCC","C15H32","Alkanes","","NREL (2014)","Unknown","96","0.857142857","0.135355339","1.451342593","1.433697564","1.451342593","-2.39E-04","7.475616812","0.195199769","0.09652427","18.92400416","514.1752085","-0.031579836","-0.010993746","3.264663626","-3.6414" +"UMLCN0288","L","2-methylheptane","CCCCCC(C)C","C8H18","Alkanes","","NREL (2014)","IQT","49.8","0.571428571","0.144337567","1.316550926","1.235860156","1.316550926","-4.55E-04","0","0.281462171","0.144337567","5.604074074","301.1229321","-0.008748152","-0.01136684","2.269982693","0.0158" +"UMLCN0289","L","3-methylpentane","CCC(C)CC","C6H14","Alkanes","","NREL (2014)","Unknown","30","0.4","0","1.256613757","1.160403025","1.256613757","-6.12E-04","0","0.305196025","0","2.659722222","262.582397","-0.005542894","-0.01162084","1.82932953","-0.34" +"UMLCN0290","L","4-propyldecane","CCCCCCC(CCC)CCC","C13H28","Alkanes","","NREL (2014)","Unknown","39","0.75","0.126443733","1.386306002","1.349157335","1.386306002","-2.77E-04","6.77E-143","0.235680454","0.092399865","12.88355789","447.7437447","-0.022580755","-0.011060883","2.077394226","-1.1134" +"UMLCN0291","L","n-undecane","CCCCCCCCCCC","C11H24","Alkanes","","NREL (2014)","20% Blend, CFR","81","0.8","0.142258898","1.43422865","1.411365182","1.43422865","-3.28E-04","3.56E-07","0.216997638","0.103033009","12.95023227","409.3101547","-0.023217126","-0.01115136","2.762949269","-2.4894" +"UMLCN0292","L","n-tridecane","CCCCCCCCCCCCC","C13H28","Alkanes","","NREL (2014)","Unknown","90","0.833333333","0.137944174","1.444068752","1.424141285","1.444068752","-2.77E-04","4.122391234","0.204862159","0.09884882","15.93502336","469.2908161","-0.027398481","-0.011060883","3.015650374","-3.0654" +"UMLCN0293","L","2,2,4-trimethylpentane","CC(C)CC(C)(C)C","C8H18","Alkanes","","NREL (2014)","IQT","18","0.285714286","0","1.03443287","0.78815335","1.03443287","-4.55E-04","0","0.290833201","0","1.326388889","290.4127846","0.015414224","-0.01136684","2.211324125","2.4503" +"UMLCN0294","L","8-propylpentadecane","CCCCCCCC(CCC)CCCCCCC","C18H38","Alkanes","","NREL (2014)","Unknown","48","0.823529412","0.119553078","1.417587178","1.389525928","1.417587178","-1.99E-04","0.886785074","0.208272756","0.083198718","20.34135551","568.0008353","-0.03299405","-0.01092025","2.379020211","-2.5534" +"UMLCN0295","L","2,3-dimethylpentane","CCC(C)C(C)C","C7H16","Alkanes","","NREL (2014)","IQT","22","0.333333333","0","1.183248299","1.045180029","1.183248299","-5.22E-04","0","0.288748262","0","1.31712963","275.1905901","-7.18E-04","-0.01147693","1.740579868","0.4696" +"UMLCN0296","L","n-dodecane","CCCCCCCCCCCC","C12H26","Alkanes","","NREL (2014)","IQT","72.9","0.818181818","0.139793342","1.439547721","1.418249548","1.439547721","-3.00E-04","1.999920535","0.210561978","0.100592232","14.44196781","438.9198618","-0.025307803","-0.011102504","2.88812121","-2.7774" +"UMLCN0297","L","2,4-dimethylpentane","CC(C)CC(C)C","C7H16","Alkanes","","NREL (2014)","IQT","28.6","0.333333333","0","1.183248299","1.032756391","1.183248299","-5.22E-04","0","0.288748262","0","1.361111111","275.722501","0.001197502","-0.01147693","2.675787477","1.2082" +"UMLCN0298","L","2,2,5-trimethylhexane","CC(C)CCC(C)(C)C","C9H20","Alkanes","","NREL (2014)","20% Blend, CFR","24","0.375","0.144337567","1.08600823","0.860007453","1.08600823","-4.03E-04","0","0.289841188","0","2.716435185","316.6286554","0.013966007","-0.011279905","2.05685312","2.4471" +"UMLCN0299","L","9,10-dipropyloctadecane","CCCCCCCCC(CCC)C(CCC)CCCCCCCC","C24H50","Alkanes","","NREL (2014)","Unknown","47","0.826086957","0.109262101","1.406770833","1.380644491","1.406770833","-1.48E-04","3.432142298","0.200757737","0.076403943","26.20661924","719.375303","-0.042464142","-0.010827246","2.520666554","-3.4166" +"UMLCN0300","L","n-octadecane","CCCCCCCCCCCCCCCCCC","C18H38","Alkanes","","NREL (2014)","Unknown","106","0.882352941","0.132965645","1.459280918","1.444234485","1.459280918","-1.99E-04","9.843830865","0.183851312","0.09449029","23.41219326","612.7143709","-0.037851868","-0.01092025","3.606918516","-4.5054" +"UMLCN0301","L","n-hexadecane","CCCCCCCCCCCCCCCC","C16H34","Alkanes","","NREL (2014)","CFR","100","0.866666667","0.134413945","1.454312194","1.437626164","1.454312194","-2.24E-04","9.011139014","0.191061225","0.095710678","20.41955972","569.245626","-0.033670513","-0.010966278","3.383352357","-3.9294" +"UMLCN0302","L","5,6-dibutyldecane","CCCCC(CCCC)C(CCCC)CCCC","C18H38","Alkanes","","NREL (2014)","Unknown","30","0.764705882","0.102375128","1.375893437","1.341388486","1.375893437","-1.99E-04","2.81E-140","0.223765138","0.076848048","17.25645534","551.0676509","-0.029872341","-0.01092025","3.043545748","-1.6886" +"UMLCN0303","L","7-hexylpentadecane","CCCCCCCCC(CCCCCC)CCCCCC","C21H44","Alkanes","","NREL (2014)","Unknown","83","0.85","0.115563059","1.429258572","1.404664374","1.429258572","-1.70E-04","1.515216022","0.196695343","0.078610652","24.84299358","662.0099521","-0.039226169","-0.010867261","3.006605713","-3.4174" +"UMLCN0304","L","2,9-dimethyl-5,6-diisopentyldecane","CC(C)CCC(CCC(C)C)C(CCC(C)C)CCC(C)C","C22H46","Alkanes","","NREL (2014)","Unknown","48","0.619047619","0.091362723","1.261917595","1.143728815","1.261917595","-1.62E-04","3.89E-125","0.232768297","0.065778059","11.53120181","580.0682818","-0.005291678","-0.010852737","3.206457353","3.7242" +"UMLCN0305","L","9-heptylheptadecane","CCCCCCCCC(CCCCCCC)CCCCCCCC","C24H50","Alkanes","","NREL (2014)","Unknown","88","0.869565217","0.116793964","1.438032407","1.416305753","1.438032407","-1.48E-04","4.301446404","0.187406691","0.080470209","29.3395167","714.3409335","-0.045498012","-0.010827246","3.148175377","-4.2814" +"UMLCN0306","L","methylcyclopentane","CC1CCCC1","C6H12","Naphthenes","","NREL (2014)","IQT","17.2","0","0.144337567","1.298611111","1.237401176","1.298611111","7.55E-17","0","0.320270882","0","5.946759259","238.7365307","-0.00588181","1.36E-15","1.888888889","0.0686" +"UMLCN0307","L","1,3,5-triisopropyl cyclohexane","CC(C)C1CC(CC(C1)C(C)C)C(C)C","C15H30 ","Naphthenes","","NREL (2014)","IQT","25.3","0.2","0.078863645","1.173333333","1.032381996","1.173333333","7.64E-17","0","0.259585458","0.058830394","4.454027778","414.1863646","0.00347437","3.44E-15","3.161728131","0.9876" +"UMLCN0308","L","2-methyl-3-cyclohexylnonane","CC(C(CCCCCC)C1CCCCC1)C","C16H32","Naphthenes","","NREL (2014)","Unknown","63","0.4375","0.095431913","1.331054688","1.283830591","1.331054688","7.59E-17","9.82E-288","0.24376896","0.064010766","14.80883719","464.4289724","-0.018825104","3.64E-15","1.900735279","-1.2372" +"UMLCN0309","L","1,2,4-trimethyl-5-hexadecyl cyclohexane","C1(C(CC(CC1CCCCCCCCCCCCCCCC)C)C)C","C25H50","Naphthenes","","NREL (2014)","Unknown","42","0.6","0.097361732","1.3616","1.316228978","1.3616","-4.72E-16","7.229814136","0.212949365","0.068909207","25.12574697","766.1604899","-0.030961281","-3.54E-14","2.741592643","-3.5062" +"UMLCN0310","L","4-methyl-1-cyclohexene","CC1CCC=CC1","C7H12","Cycloalkenes","","Kubic (2016)","Unknown","28","0","0.075087298","1.244047619","1.230891115","1.244047619","7.93E-17","0","0.514075352","0.068041382","4.011574074","231.0621435","-0.015546466","1.51E-15","0.671309869","1.1748" +"UMLCN0311","L","1-heptyne","CCCCCC#C","C7H12","Alkynes","","NREL (2014)","IQT","22","0.5","0.098584392","1.272321429","0.991133321","1.272321429","-5.26E-04","0","0.469603457","0.072168784","4.701111111","163.0900885","-0.028549429","-0.009460122","1.17708042","0.0146" +"UMLCN0312","L","4-vinyl-1-cyclohexene","C=CC1CCC=CC1","C8H12","Cycloalkenes","Olefins","Santana (2006)","Unknown","32","0.125","0.064295634","1.264467593","1.164891109","1.264467593","9.06E-17","0","0.560196149","0.03928371","3.764074074","183.5649932","-0.026354901","1.81E-15","0.4","1.4428" +"UMLCN0313","L","2,4,4-trimethyl-1-pentene","CC(=C)CC(C)(C)C","C8H16","Olefins","","NREL (2014)","IQT","8.8","0.285714286","0","0.924107143","0.874871905","0.924107143","-4.58E-04","0","0.45421349","0","1.131944444","257.9525076","0.008393324","-0.010540444","1.942669272","3.1663" +"UMLCN0314","L","2-octene","CCCCC/C=C/C","C8H16","Olefins","","NREL (2014)","20% Blend, CFR","43","0.571428571","0.11517401","1.334821429","1.386403607","1.334821429","-4.58E-04","0","0.436038132","0.083333333","5.340351474","264.2309478","-0.024462217","-0.010540444","1.015188666","0.3502" +"UMLCN0315","L","2,6-dimethylheptane","CC(C)CCCC(C)C","C9H20","Olefins","","NREL (2014)","20% Blend, CFR","51","0.5","0.11785113","1.25308642","1.129349142","1.25308642","-4.03E-04","0","0.281712034","0.11785113","4.213981481","343.421532","-0.002631798","-0.011279905","2.501011207","1.369" +"UMLCN0316","L","1-undecene","CCCCCCCCCC=C","C11H22","Olefins","","NREL (2014)","Unknown","65.5","0.8","0.125983473","1.418181818","1.288381384","1.418181818","-3.29E-04","0.078122673","0.36853398","0.089222853","11.01058067","350.8783639","-0.031273752","-0.010540444","1.476638059","-1.0016" +"UMLCN0317","L","1-tetradecene","CCCCCCCCCCCCC=C","C14H28","Olefins","","NREL (2014)","Unknown","80.9","0.846153846","0.125655649","1.436126374","1.31914702","1.436126374","-2.57E-04","2.86311774","0.319708635","0.088909913","15.45368266","421.4446218","-0.037607581","-0.010540444","2.005686451","-1.8656" +"UMLCN0318","L","2,6,7-trimethyl-2,6-tridecadiene","CCCCCC/C(=C(\C)/CCC=C(C)C)/C","C16H30","Olefins","","NREL (2014)","Unknown","24","0.533333333","0.080141843","1.155133929","1.384729879","1.155133929","-2.24E-04","3.11E-07","0.345132625","0.052773067","9.257015949","463.6414471","-0.017836904","-0.010087146","1.274547619","2.1965" +"UMLCN0319","L","4-butyl-4-dodecene","CCCC(CCCC)=CCCCCCCC","C16H32 ","Olefins","","NREL (2014)","Unknown","45","0.733333333","0.098525997","1.346354167","1.373968739","1.346354167","-2.24E-04","0.592559986","0.302107144","0.068705772","15.05127964","528.8262221","-0.030096003","-0.010540444","1.382594333","-1.4975" +"UMLCN0320","L","5-butyl-4-dodecene","CCCC=C(CCCC)CCCCCCC","C16H32 ","Olefins","","NREL (2014)","Unknown","45","0.733333333","0.096490681","1.346354167","1.373751045","1.346354167","-2.24E-04","8.50E-13","0.302107144","0.06800145","15.07205124","495.6976367","-0.030067486","-0.010540444","1.299261","-1.4975" +"UMLCN0321","L","3,12-diethyl-3,11-tetradecadiene","CCC(=CCCCCCCC=C(CC)CC)CC","C18H34","Olefins","","NREL (2014)","Unknown","26","0.647058824","0.090029626","1.263888889","1.301303226","1.263888889","-1.99E-04","4.36E-04","0.333689138","0.06159991","13.08034852","486.5260842","-0.022389092","-0.010138941","2.2888375","1.1312" +"UMLCN0322","L","1-octadecene","CCCCCCCCCCCCCCCCC=C","C18H36","Olefins","","NREL (2014)","Unknown","90","0.882352941","0.125453911","1.450571895","1.348965553","1.450571895","-1.99E-04","7.583065941","0.277513108","0.088736058","21.40894335","542.8045423","-0.046052687","-0.010540444","2.660330423","-3.0176" +"UMLCN0323","L","9-methyl-9-heptadecene","CCCCCCCCC(C)=CCCCCCCC","C18H36","Olefins","","NREL (2014)","Unknown","66","0.764705882","0.107636414","1.363970588","1.403356337","1.363970588","-1.99E-04","1.875501844","0.28698721","0.072292345","18.17167639","588.542368","-0.033799709","-0.010540444","1.759142934","-1.8332" +"UMLCN0324","L","8-propyl-8-pentadecene","CCCCCCCC(CCC)=CCCCCCC","C18H36","Olefins","","NREL (2014)","Unknown","45","0.764705882","0.098626504","1.363970588","1.385768083","1.363970588","-1.99E-04","0.674565026","0.284814151","0.065557833","17.98661967","562.6692581","-0.034233831","-0.010540444","1.473774239","-2.0735" +"UMLCN0325","L","10,13-dimethyl-11-doeicosene","CCCCCCCCCC(C)C=CC(C)CCCCCCCCC","C24H48","Olefins","","NREL (2014)","Unknown","56","0.782608696","0.106091578","1.382699275","1.303739181","1.382699275","-1.48E-04","3.611629172","0.252458386","0.071716861","22.75600044","765.2362399","-0.036351235","-0.010540444","2.531094874","-2.6836" +"UMLCN0326","L","benzene","C1=CC=CC=C1","C6H6","Aromatics","","NREL (2014)","CFR","14.3","0","0.037037037","1.222222222","1.222222222","1.222222222","6.85E-17","0","0.278942946","0","0","67.71781505","-0.022884416","8.22E-16","2.584962501","1.4034" +"UMLCN0327","L","toluene","CC1=CC=CC=C1","C7H8","Aromatics","","NREL (2014)","IQT","6","0","0.03794515","1.015625","1.097895847","1.015625","6.30E-17","0","0.522652473","0.032075015","0","117.9382353","-0.012880025","9.45E-16","0.900651667","1.8498" +"UMLCN0328","L","ethyl benzene","CCC1=CC=CC=C1","C8H10","Aromatics","","NREL (2014)","IQT","6.3","0.125","0.040710027","1.08375","1.092800598","1.08375","8.46E-17","0","0.535977247","0.030982085","1.139722222","158.6723547","-0.01550177","1.52E-15","0.59749375","1.5147" +"UMLCN0329","L","1,4-dimethylbenzene","CC1=CC=C(C=C1)C","C8H10","Aromatics","","NREL (2014)","IQT","6.2","0","0.043815285","0.8925","0.993093135","0.8925","8.46E-17","0","0.526906293","0.027777778","0","152.4247414","-0.002835092","1.52E-15","1.750543056","2.2962" +"UMLCN0330","L","1,3,5-trimethylbenzene","CC1=CC(=CC(=C1)C)C","C9H12","Aromatics","","NREL (2014)","80% Blend, IQT","8","0","0.032861464","0.810185185","0.909607297","0.810185185","8.88E-17","0","0.484501705","0.029926396","0","165.9459598","0.005962364","1.86E-15","2.264232144","2.7426" +"UMLCN0331","L","n-propylbenzene","CCCC1=CC=CC=C1","C9H12","Aromatics","","NREL (2014)","80% Blend, IQT","16","0.222222222","0.044492435","1.134259259","1.135884545","1.134259259","8.94E-17","0","0.535219151","0.03285692","2.449259259","187.8823923","-0.019610677","1.88E-15","0.607375595","1.0335" +"UMLCN0332","L","1,2,4,5-tetramethylbenzene","CC1=CC(=C(C=C1C)C)C","C10H14","Aromatics","","NREL (2014)","20% Blend, CFR","1","0","0.040259965","0.751020408","0.836871806","0.751020408","9.28E-17","0","0.427298569","0.023883545","0","222.1229379","0.012874355","2.23E-15","2.459147917","3.189" +"UMLCN0333","L","naphthalene","C1=CC=C2C=CC=CC2=C1","C10H8O","Aromatics","","NREL (2014)","5%–7% Blend, CFR","22","0","0.029100005","1.02","1.042678671","1.02","2.47E-04","0","0.33385426","0.016864511","0","66.81388721","-0.020886301","0.004684642","1.444444444","1.9478" +"UMLCN0334","L","2-methylnaphthalene","CC1=CC2=CC=CC=C2C=C1","C11H10","Aromatics","","NREL (2014)","20% Blend, CFR","6","0","0.029769204","0.901515152","0.970267269","0.901515152","2.44E-04","0","0.500666494","0.017829017","0","114.0747963","-0.011172708","0.005377778","0.797851786","2.3942" +"UMLCN0335","L","n-pentylbenzene","CCCCCC1=CC=CC=C1","C11H16","Aromatics","","NREL (2014)","Blend","18","0.363636364","0.050295417","1.204900568","1.178877028","1.204900568","5.57E-17","0","0.485691643","0.039662876","5.246945625","208.426543","-0.023784825","1.50E-15","0.800357055","0.4575" +"UMLCN0336","L","biphenyl","C1=CC=C(C=C1)C2=CC=CC=C2","C12H10","Aromatics","","NREL (2014)","5%–7% Blend, CFR","12","0.076923077","0.029619451","1.069444444","1.092909364","1.069444444","2.13E-04","0","0.302412507","0.016037507","0","77.97010815","-0.028534076","0.0049","1.363636364","2.4156" +"UMLCN0337","L","m-diisopropylbenzene","CC(C)C1=CC(=CC=C1)C(C)C","C12H18","Aromatics","","NREL (2014)","CFR","-3","0.166666667","0.040222735","0.969650206","0.865397711","0.969650206","9.10E-17","0","0.447695254","0.029109403","0","298.0548724","0.003015977","2.73E-15","1.900651667","2.158" +"UMLCN0338","L","n-octylbenzene","CCCCCCCCC1=CC=CC=C1","C14H22","Aromatics","","NREL (2014)","Unknown","37.5","0.5","0.063588683","1.270661157","1.229339208","1.270661157","6.06E-17","0.006930021","0.418560638","0.048480124","9.602750406","277.9880147","-0.030097415","2.18E-15","1.010125777","-0.4065" +"UMLCN0339","L","1,3,5-triisopropylbenzene","CC(C)C1=CC(=CC(=C1)C(C)C)C(C)C","C15H24","Aromatics","","NREL (2014)","Blend, IQT","2.8","0.2","0.040093769","0.943402778","0.777697035","0.943402778","8.39E-17","0","0.385011553","0.030031073","0","389.6929048","0.015555739","3.27E-15","2.93186827","2.5353" +"UMLCN0340","L","4-methyl-4-(2-naphthyl)heptane","C(C(CCC)(C)C1=CC=C2C(=C1)C=CC=C2)CC","C18H24","Aromatics","","NREL (2014)","Unknown","9","0.263157895","0.035894199","0.996527778","0.969997963","0.996527778","1.80E-04","5.43E-296","0.454494082","0.020379364","5.060529888","289.5539517","-0.012029595","0.007744","1.149158631","1.6758" +"UMLCN0341","L","2-methyl-4-isobutyl-4-phenylundecane","CC(CC(CCCCCCCC)(CC(C)C)C1=CC=CC=C1)C","C22H38 ","Aromatics","","NREL (2014)","Unknown","18","0.52173913","0.061390924","1.185244565","1.122026456","1.185244565","-2.38E-16","1.936252768","0.34969849","0.044024263","12.3872624","532.2416242","-0.023584","-1.50E-14","1.828210665","1.0119" +"UMLCN0342","L","5-butyl-5-phenyltetradecane","C1(=CC=CC=C1)C(CCCC)(CCCC)CCCCCCCCC","C24H42","Aromatics","","NREL (2014)","Unknown","58","0.625","0.067279664","1.266652494","1.22544289","1.266652494","-3.14E-16","1.271702982","0.313095271","0.046353752","19.44720149","594.2405298","-0.040610891","-2.07E-14","2.026102643","-1.9889" +"UMLCN0343","L","1,2,4-trimethyl-5-hexadecyl benzene","C1(=C(C=C(C=C1C)C)CCCCCCCCCCCCCCCC)C","C25H44","Aromatics","","NREL (2014)","Unknown","42","0.6","0.070363142","1.227933884","1.25758266","1.227933884","-3.90E-16","10.82364458","0.296456705","0.049777553","21.43866791","659.1056151","-0.021942713","-2.69E-14","2.160402208","-1.3713" +"UMLCN0344","L","5-phenyleicosane","CCCCCCCCCCCCCCCC(CCCC)C1=CC=CC=C1","C26H46","Aromatics","","NREL (2014)","Unknown","39","0.692307692","0.07758056","1.347317144","1.302876784","1.347317144","-4.13E-16","8.822867773","0.292342872","0.056060977","24.29493257","647.0921648","-0.052835818","-2.97E-14","2.356358928","-2.8045" +"UMLCN0345","L","tert-butanol","CC(C)(C)O","C4H10O","Alcohols","","NREL (2014)","Blend, IQT","5.6","0","0","0.738816234","0.543511025","0.733292453","-0.007382154","0","0.43204258","0","0","185.2058781","0.078127426","-0.103350151","3.204251866","0.5733" +"UMLCN0346","L","dimethoxymethane","COCOC","C3H8O2","Ethers","","NREL (2014)","Blend","49","0.5","0","1.328616724","1.755021602","1.866857724","-0.006966533","0","0.41794859","0","0.388888889","214.1791182","-0.07507051","-0.083598391","1.939247286","-0.0981" +"UMLCN0347","L","diethyl ether","CCOCC","C4H10O","Ethers","","NREL (2014)","Other Ignition Delay Method","160","0.5","0","1.257253085","1.715067307","1.730722033","0.002605846","0","0.364895091","0","1.6875","243.4045201","-0.044275578","0.036481849","2.094444373","0.5513" +"UMLCN0348","L","2-butoxyethanol","CCCCOCCO","C6H14O2","Ethers","Alcohols","NREL (2014)","Blend appx. 20% (Method?)","41","0.714285714","0.073291468","1.305119712","1.291490999","1.352049011","-0.00533359","0","0.440811291","0.052221822","3.672820295","226.3613391","-0.141163032","-0.112005388","0.886807955","-1.1043" +"UMLCN0349","L","2-ethylhexyl stearate","CCCCCCCCCCCCCCCCCC(=O)OCC(CC)CCCC","C26H52O2","Esters","","BioCompoundML (2016)","Unknown","116","0.851851852","0.094774118","1.297196993","1.027474065","0.742761208","8.14E-04","12.36729568","0.244913162","0.064517879","26.40219139","787.7764636","0.004659345","0.06428844","2.531782419","-5.1253" +"UMLCN0350","L","7,8-diethyltetradecane","CCCCCCC(CC)C(CC)CCCCCC","C18H38","Alkanes","","BioCompoundML (2016)","Unknown","67","0.764705882","0.11312106","1.375893437","1.339317801","1.375893437","-1.99E-04","0.304109014","0.223765138","0.074416065","17.23613348","509.5124959","-0.029426932","-0.01092025","2.254264839","-2.7758" +"UMLCN0351","L","butyl laurate","CCCCCCCCCCCC(=O)OCCCC","C16H32O2","Esters","","NREL (2014)","Blend","73","0.823529412","0.089067985","1.233541609","0.973950509","0.713019746","0.001074288","2.234589485","0.291074255","0.061689936","14.90129115","480.2922727","0.0305162","0.052640102","1.614581119","-3.1101" +"UMLCN0352","L","butyl octanoate","CCCCCCCC(=O)OCCCC","C12H24O2","Esters","","BioCompoundML (2016)","Unknown","39.6","0.769230769","0.074695179","1.164898456","0.952736274","0.706102887","0.001147958","0.636143953","0.339636135","0.049823975","9.217580838","409.1658623","0.03900161","0.04247446","1.177760197","-1.9581" +"UMLCN0353","L","butyl oleate","CCCCCCCC/C=C\CCCCCCCC(=O)OCCCC","C22H42O2","Esters","Olefins","NREL (2014)","Blend","102","0.826086957","0.08713713","1.276326462","1.020989791","0.738803124","9.08E-04","5.506819372","0.318833581","0.059109654","20.00222105","645.661333","0.011964612","0.059032129","1.481430871","-2.7071" +"UMLCN0354","L","cyclopentane","C1CCCC1","C5H10","Naphthenes","","BioCompoundML (2016)","Unknown","6.1","0","0","1.4","1.4","1.4","7.53E-17","0","0.235045188","0","7.5","206.2726212","-0.010453387","1.13E-15","2.988594762","-1.44" +"UMLCN0355","L","decanoic acid","CCCCCCCCCC(=O)O","C10H20O2","Acids","","BioCompoundML (2016)","Unknown","48","0.727272727","0.106728254","1.12002092","0.498818747","0.322586995","-0.003404073","2.26E-18","0.37273683","0.073314926","8.642477534","260.8365387","0.114300042","-0.10552625","1.460282999","-2.1697" +"UMLCN0356","L","decyl acetate","CCCCCCCCCCOC(=O)C","C12H24O2","Esters","","BioCompoundML (2016)","Unknown","62","0.769230769","0.100178676","1.164898456","0.903903399","0.706102887","0.001147958","2.30E-59","0.327859478","0.068643105","10.85104881","380.9368524","0.069472061","0.04247446","1.450510934","-2.3223" +"UMLCN0357","L","decyl caprate","CCCCCCCCCCOC(=O)CCCCCCCCC","C20H40O2","Esters","","BioCompoundML (2016)","Unknown","81","0.857142857","0.095819973","1.278777235","0.995708335","0.72549281","9.62E-04","4.270706128","0.259182046","0.063464521","20.31021961","638.1123231","0.02247196","0.058709544","2.206240522","-4.2621" +"UMLCN0358","L","decyl laurate","CCCCCCCCCCCC(=O)OCCCCCCCCCC","C22H44O2","Esters","","BioCompoundML (2016)","Unknown","84","0.869565217","0.098737976","1.296074675","1.006765178","0.732656799","9.09E-04","6.214889774","0.24700142","0.066088081","23.18607361","686.7600326","0.018229123","0.060910173","2.432313918","-4.8381" +"UMLCN0359","L","decyl myristate","CCCCCCCCCCCCCC(=O)OCCCCCCCCCC","C24H48O2","Esters","","BioCompoundML (2016)","Unknown","72","0.88","0.101125433","1.310858978","1.017564446","0.740144199","8.59E-04","6.924668077","0.236585055","0.068211916","26.09600197","738.8088598","0.013986286","0.062741201","2.65524373","-5.4141" +"UMLCN0360","L","decyl oleate","CCCCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCCCC","C28H54O2","Esters","Olefins","BioCompoundML (2016)","Unknown","134","0.862068966","0.095021167","1.318862594","1.04735463","0.758974234","7.74E-04","11.27324387","0.27761429","0.063071512","28.26994301","815.5548103","-3.22E-04","0.064274093","2.065973808","-4.4351" +"UMLCN0361","L","decyl palmitate","CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC","C26H52O2","Esters","","BioCompoundML (2016)","Unknown","91","0.888888889","0.10311498","1.323641629","1.028058526","0.747824258","8.14E-04","9.264806383","0.227566485","0.069966389","29.02761138","790.6908634","0.009743449","0.06428844","2.86837267","-5.9901" +"UMLCN0362","L","decyl valerate","CCCCCCCCCCOC(=O)CCCC","C15H30O2","Esters","","BioCompoundML (2016)","Unknown","61","0.8125","0.086682306","1.219173087","0.968378116","0.710553792","0.001100253","0.078703773","0.301225647","0.059763456","13.51623331","431.1759586","0.032662761","0.050611629","1.54797633","-2.8221" +"UMLCN0363","L","dibutyl adipate","CCCCOC(=O)CCCCC(=O)OCCCC","C14H26O4","Esters","","NREL (2014)","Blend","81","0.764705882","0.051738233","1.052026151","0.924446048","0.718317572","3.55E-04","6.433543194","0.376719967","0.034254004","7.056663307","417.2952405","0.101355115","0.015281975","1.670676705","-1.7148" +"UMLCN0364","L","dibutyl azelate","CCCCOC(=O)CCCCCCCC(=O)OCCCC","C17H32O4","Esters","","BioCompoundML (2016)","Unknown","83","0.8","0.063352788","1.106586233","0.93018188","0.707831344","8.42E-04","2.210053663","0.339450993","0.04324823","10.98890738","514.9271618","0.093061647","0.043808399","1.613391981","-2.5788" +"UMLCN0365","L","dibutyl malonate","CCCCOC(=O)CC(=O)OCCCC","C11H20O4","Esters","","NREL (2014)","CFR","21","0.714285714","0.038402277","0.979808976","0.925642436","0.740925144","-8.50E-04","0.173449614","0.418250289","0.025970512","4.095508685","325.5568326","0.120199899","-0.028889652","1.585993572","-1.1736" +"UMLCN0366","L","dibutyl phthalate","CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC","C16H22O4","Aromatics","Esters","BioCompoundML (2016)","Unknown","38","0.5","0.025522692","0.937754475","0.929417911","0.744736295","-2.51E-04","1.90E-197","0.509625757","0.015274747","4.272598265","324.6921665","0.047021057","-0.010550095","1.5121375","-0.1962" +"UMLCN0367","L","dibutyl succinate","CCCCOC(=O)CCC(=O)OCCCC","C12H22O4","Esters","","Jenkins (2013)","CFR","21","0.733333333","0.040206385","1.006350428","0.881049856","0.731408775","-3.16E-04","1.681350936","0.407748681","0.028592752","4.84903597","367.1866823","0.151893039","-0.011701861","1.671309869","-1.1388" +"UMLCN0368","L","diethyl adipate","CCOC(=O)CCCCC(=O)OCC","C10H18O4","Esters","","BioCompoundML (2016)","Unknown","15","0.692307692","0.057002643","0.95022397","0.91358282","0.753331084","-0.001597654","2.59E-73","0.443383437","0.034536616","2.94762367","309.3830137","0.130228968","-0.049527266","1.672180469","0.0168" +"UMLCN0369","L","diethyl azelate","CCOC(=O)CCCCCCCC(=O)OCC","C13H24O4","Esters","","BioCompoundML (2016)","Unknown","47","0.75","0.073108373","1.030301072","0.911514519","0.724042555","7.08E-05","0.718713452","0.391564398","0.048359706","6.756695033","368.5107899","0.12193552","0.002832295","1.59779939","-0.8472" +"UMLCN0370","L","diethyl butanedioate","CCOC(=O)CCC(=O)OCC","C8H14O4","Esters","","NREL (2014)","CFR","21","0.636363636","0.037479961","0.879476476","0.878080118","0.791929525","-0.004252627","0","0.465655811","0.021849058","0.905420761","236.6053528","0.180756892","-0.106315669","1.673452885","0.5928" +"UMLCN0371","L","diethyl oxalate","CCOC(=O)C(=O)OCC","C6H10O4","Esters","","BioCompoundML (2016)","Unknown","21","0.555555556","0.027736893","0.787034955","1.256962656","0.867952589","-0.010573408","0","0.5","0.020833333","0.384221466","143.2770126","-0.243246763","-0.20089476","1.67548875","0.5232" +"UMLCN0372","L","diethyl sebacate","CCOC(=O)CCCCCCCCC(=O)OCC","C14H26O4","Esters","","BioCompoundML (2016)","Unknown","47","0.764705882","0.077100037","1.052026151","0.911989527","0.718317572","3.55E-04","0.255346714","0.376719967","0.051695427","8.112142235","434.7623075","0.119813608","0.015281975","1.670676705","-1.1352" +"UMLCN0373","L","dihexyl azelate","CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC","C21H40O4","Esters","","BioCompoundML (2016)","Unknown","99","0.833333333","0.072543893","1.161523753","0.938478674","0.703024652","0.001079935","3.148178932","0.302643722","0.043074956","16.1333985","641.5994991","0.085430023","0.069115819","2.018758168","-3.7308" +"UMLCN0374","L","dihexyl phthalate","CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC","C20H30O4","Aromatics","Esters","BioCompoundML (2016)","Unknown","48","0.583333333","0.033939947","1.020127595","0.926735163","0.721129219","6.15E-04","5.16E-04","0.439409086","0.018353977","9.125901949","450.9511799","0.039394267","0.033226074","1.800357055","-1.3482" +"UMLCN0375","L","dimethyl adipate","COC(=O)CCCCC(=O)OC","C8H14O4","Esters","","BioCompoundML (2016)","Unknown","5","0.636363636","0.058708816","0.928118027","0.990654349","0.83673946","-0.004252627","1.69E-84","0.465655811","0.034020691","2.073943689","297.109343","0.078901678","-0.106315669","1.673452885","-0.484" +"UMLCN0376","L","dimethyl azelate","COC(=O)CCCCCCCC(=O)OC","C11H20O4","Esters","","BioCompoundML (2016)","Unknown","24","0.714285714","0.077523841","1.016982308","0.974671248","0.781675866","-8.50E-04","6.01E-06","0.398143661","0.051087554","5.789020062","364.2858632","0.070608776","-0.028889652","1.585993572","-1.348" +"UMLCN0377","L","dimethyl malonate","COC(=O)CC(=O)OC","C5H8O4","Esters","","BioCompoundML (2016)","Unknown","15","0.5","0.029462783","0.803014514","1.053218053","0.992799361","-0.017269204","0","0.539481332","0.029462783","-0.3125","125.9245074","0.096843011","-0.276307266","1.500575","0.0572" +"UMLCN0378","L","dimethyl phthalate","COC(=O)C1=CC=CC=C1C(=O)OC","C10H10O4","Aromatics","Esters","BioCompoundML (2016)","Unknown","19","0.285714286","0.022736007","0.795608037","1.027968083","0.925646272","-0.006595611","0","0.622772496","0.012758563","0","144.7565473","0.024210671","-0.158294667","1.396240625","1.0346" +"UMLCN0379","L","dioctyl adipate","CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC","C22H42O4","Esters","","BioCompoundML (2016)","Unknown","89","0.84","0.075290824","1.172939435","0.939359445","0.702810329","0.001104455","7.078774632","0.295127233","0.046973247","17.55476537","660.4351715","0.085266542","0.073998502","2.187191999","-4.0188" +"UMLCN0380","L","dioctyl sebacate","CCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC","C26H50O4","Esters","","BioCompoundML (2016)","Unknown","70","0.862068966","0.082257987","1.211813354","0.952504837","0.704393922","0.001136176","3.070982908","0.26989944","0.05297937","23.01984977","769.1439803","0.074851162","0.089757877","2.346857575","-5.1708" +"UMLCN0381","L","dipentyl ether","CCCCCOCCCCC","C10H22O","Ethers","","NREL (2014)","IQT","111","0.8","0.082133213","1.376450617","1.637150474","1.575490694","0.001955932","0.006789223","0.293441466","0.059486135","9.623565602","390.3067262","-0.078127169","0.062589826","2.036947908","-1.7563" +"UMLCN0382","L","dodecyl acetate","CCCCCCCCCCCCOC(=O)C","C14H28O2","Esters","","BioCompoundML (2016)","Unknown","77","0.8","0.104691644","1.203158035","0.916050565","0.70849547","0.001123032","0.389022985","0.3013541","0.072592154","13.74476774","453.8902953","0.065229224","0.04829038","1.821340125","-2.8983" +"UMLCN0383","L","dodecyl laurate","CCCCCCCCCCCCOC(=O)CCCCCCCCCCC","C24H48O2","Esters","","BioCompoundML (2016)","Unknown","85","0.88","0.101125433","1.310858978","1.017564446","0.740144199","8.59E-04","6.2641516","0.236585055","0.068211916","26.08718527","765.6191051","0.013986286","0.062741201","2.65524373","-5.4141" +"UMLCN0384","L","dodecyl myristate","CCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC","C26H52O2","Esters","","BioCompoundML (2016)","Unknown","74","0.888888889","0.10311498","1.323641629","1.028058526","0.747824258","8.14E-04","9.450276635","0.227566485","0.069966389","28.99766081","810.1290835","0.00974345","0.06428844","2.86837267","-5.9901" +"UMLCN0385","L","dodecyl valerate","CCCCCCCCCCCCOC(=O)CCCC","C17H34O2","Esters","","BioCompoundML (2016)","Unknown","67","0.833333333","0.091791332","1.246506235","0.9795247","0.715806403","0.001046688","2.92690352","0.281924232","0.064167285","16.41360498","513.9587985","0.028419924","0.054427796","1.844800708","-3.3981" +"UMLCN0386","L","ethyl laurate","CCCCCCCCCCCC(=O)OCC","C14H28O2","Esters","","BioCompoundML (2016)","Unknown","73","0.8","0.101402449","1.203158035","0.950597713","0.70849547","0.001123032","1.803909181","0.312552218","0.07003376","12.69964185","444.2840413","0.044953136","0.04829038","1.570308726","-2.2443" +"UMLCN0387","L","ethyl levulinate","CCOC(=O)CCC(=O)C","C7H12O3","Esters","Ketones","NREL (2014)","IQT","6","0.555555556","0.041996986","0.828020998","0.804647","0.704218133","-0.001797162","0","0.520734377","0.028966725","0.887643613","192.6870329","0.112851011","-0.037740397","0.704989773","0.0773" +"UMLCN0388","L","ethyl linoleate","CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC","C20H36O2","Esters","Olefins","BioCompoundML (2016)","Unknown","44.4","0.761904762","0.081798652","1.236547975","1.021894485","0.742169721","9.51E-04","5.789162897","0.391473028","0.053532972","14.40554208","580.9354677","0.020345839","0.054231096","1.075250482","-0.4471" +"UMLCN0389","L","ethyl linolenate","CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC","C20H34O2","Esters","Olefins","BioCompoundML (2016)","Unknown","27","0.714285714","0.07496607","1.216593736","1.04296477","0.753118407","9.40E-04","3.797016682","0.428095867","0.049116357","11.27519939","512.9262945","0.01614869","0.051723138","0.848388839","0.4035" +"UMLCN0390","L","glycerol triacetate","CC(=O)OCC(COC(=O)C)OC(=O)C","C9H14O6","Esters","","BioCompoundML (2016)","Unknown","5","0.571428571","0.027483449","0.74905215","0.960836919","0.846712369","-0.011503826","0","0.472446376","0.013507821","-0.245648148","249.6527389","0.20584291","-0.32210713","1.604459483","-0.2708" +"UMLCN0391","L","hexadecyl acetate","CCCCCCCCCCCCCCCCOC(=O)C","C18H36O2","Esters","","BioCompoundML (2016)","Unknown","86","0.842105263","0.110107205","1.258263929","0.941500001","0.718847005","0.001018456","7.000490487","0.263802195","0.077105352","19.60414024","582.4504844","0.05674355","0.056015102","2.492106739","-4.0503" +"UMLCN0392","L","hexadecyl laurate","CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC","C28H56O2","Esters","","BioCompoundML (2016)","Unknown","88","0.896551724","0.104798443","1.334803909","1.038223026","0.755606805","7.72E-04","14.81032214","0.219674373","0.071440145","31.95572855","899.8991036","0.005500613","0.065613067","3.0696456","-6.5661" +"UMLCN0393","L","hexyl decanoate ","CCCCCCCCCC(=O)OCCCCCC","C16H32O2","Esters","","BioCompoundML (2016)","Unknown","64","0.823529412","0.087482823","1.233541609","0.973255345","0.713019746","0.001074288","1.189231995","0.291074255","0.05460535","14.66346221","507.431248","0.030943224","0.052640102","1.726773929","-3.1101" +"UMLCN0394","L","hexyl laurate","CCCCCCCCCCCC(=O)OCCCCCC","C18H36O2","Esters","","BioCompoundML (2016)","Unknown","74","0.842105263","0.09217247","1.258263929","0.984503303","0.718847005","0.001018456","2.60659174","0.273633486","0.05910975","17.53710327","542.1715687","0.026700387","0.056015102","1.942912319","-3.6861" +"UMLCN0395","L","hexyl myristate","CCCCCCCCCCCCCC(=O)OCCCCCC","C20H40O2","Esters","","BioCompoundML (2016)","Unknown","72","0.857142857","0.095819973","1.278777235","0.995731077","0.72549281","9.62E-04","5.979042878","0.259182046","0.062554291","20.44538803","654.8627879","0.022457551","0.058709544","2.189379529","-4.2621" +"UMLCN0396","L","hexyl oleate","CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCC","C24H46O2","Esters","Olefins","BioCompoundML (2016)","Unknown","102","0.84","0.08957047","1.292568888","1.02942866","0.745166817","8.60E-04","7.433701686","0.303131189","0.057512405","22.63091473","719.7786541","0.0081488","0.061081972","1.747895437","-3.2831" +"UMLCN0397","L","hexyl palmitate","CCCCCCCCCCCCCCCC(=O)OCCCCCC","C22H44O2","Esters","","BioCompoundML (2016)","Unknown","87","0.869565217","0.098737976","1.296074675","1.006787279","0.732656799","9.09E-04","8.188097103","0.24700142","0.065273665","23.37574303","680.9520786","0.018214714","0.060910173","2.434397881","-4.8381" +"UMLCN0398","L","isobutyl stearate","CCCCCCCCCCCCCCCCCC(=O)OCC(C)C","C22H44O2","Esters","","BioCompoundML (2016)","Unknown","99","0.826086957","0.096229397","1.265254875","1.000824571","0.727412385","9.09E-04","11.87746494","0.266638264","0.07180182","21.51240615","677.4880309","0.018109849","0.060910173","2.507516524","-3.7405" +"UMLCN0399","L","isopropyl decanoate","CCCCCCCCCC(=O)OC(C)C","C13H26O2","Esters","","BioCompoundML (2016)","Unknown","46.6","0.714285714","0.090174491","1.118061252","0.880077983","0.666900978","0.001140207","0.420427505","0.332522762","0.061026844","9.283351515","414.4986749","0.084438836","0.045608281","1.399611658","-1.9688" +"UMLCN0400","L","linoleic acid","CCCCC/C=C\C/C=C\CCCCCCCC(=O)O","C18H32O2","Acids","Olefins","BioCompoundML (2016)","Unknown","31","0.736842105","0.084816529","1.215229251","0.630074596","0.375104331","-0.001746534","4.559990794","0.415912636","0.055204014","13.20308447","464.5728066","0.085449908","-0.089073254","1.160856307","-0.9485" +"UMLCN0401","L","methyl 4(Z),7(Z),10(Z),13(Z),16(Z),19(Z)-docosahexaenoate","CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)OC","C23H34O2","Esters","Olefins","NREL (2014)","IQT","24.4","0.625","0.064105443","1.213283728","1.037136249","0.82639392","8.50E-04","1.459938842","0.42712169","0.040748401","10.70516416","443.9569965","-0.015017693","0.049273151","1.286276532","1.0022" +"UMLCN0402","L","methyl arachidate","CCCCCCCCCCCCCCCCCCCC(=O)OC","C21H42O2","Esters","","BioCompoundML (2016)","Unknown","100","0.863636364","0.114688661","1.299431857","1.03570222","0.760239248","9.35E-04","8.818687752","0.243936019","0.080668235","23.88934032","648.9518895","0.002318416","0.059862707","2.963533976","-4.7987" +"UMLCN0403","L","methyl butanoate","CCCC(=O)OC","C5H10O2","Esters","","BioCompoundML (2016)","Unknown","6.4","0.5","0.102062073","0.924401966","1.00375449","0.80377128","-9.38E-04","0","0.521934406","0","1.405925926","173.9206473","0.034969424","-0.015005232","0.794692647","-0.1907" +"UMLCN0404","L","methyl erucate","CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC","C23H44O2","Esters","Olefins","BioCompoundML (2016)","Unknown","74.2","0.833333333","0.103009336","1.295827474","1.057788115","0.773235536","8.84E-04","8.272003903","0.302861653","0.070469519","23.08893428","719.0981393","-0.007747792","0.060103407","1.951986187","-3.2437" +"UMLCN0405","L","methyl gamma-linolenate","CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC","C19H32O2","Esters","Olefins","BioCompoundML (2016)","Unknown","29.2","0.7","0.071120693","1.218602227","1.087849054","0.787709735","9.59E-04","1.529983014","0.434759758","0.044687843","10.7482315","479.3956998","-0.010676526","0.049867335","1.101217509","0.6967" +"UMLCN0406","L","methyl gondoate","CCCCCCCCC=CCCCCCCCCCC(=O)OC","C21H40O2","Esters","Olefins","BioCompoundML (2016)","Unknown","73.2","0.818181818","0.100565928","1.27927899","1.049828843","0.767807141","9.33E-04","0.993412878","0.319428584","0.068361422","20.16752476","664.5922431","-0.003504955","0.057854331","1.743626531","-2.6677" +"UMLCN0407","L","methyl petroselinate","CCCCCCCCCCC/C=C\CCCCC(=O)OC","C19H36O2","Esters","Olefins","BioCompoundML (2016)","Unknown","58.6","0.8","0.097931567","1.259804326","1.041296922","0.76320978","9.84E-04","5.120566682","0.338950147","0.066464885","17.44484551","604.7470301","0.001294004","0.055108767","1.514713972","-2.0917" +"UMLCN0408","L","methyl ricinoleate","CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OC)O","C19H36O3","Esters","Olefins","NREL (2014)","IQT","37.4","0.761904762","0.086516063","1.211525614","0.911128216","0.774805918","-9.46E-04","4.50928809","0.386515786","0.05681101","13.93428281","609.3717981","6.73E-04","-0.053900799","1.122748543","-2.3144" +"UMLCN0409","L","methyl-5(Z)8(z)11(Z)14(Z)-eicosatetraenoate","CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC","C21H34O2","Esters","Olefins","BioCompoundML (2016)","Unknown","29.6","0.681818182","0.066071803","1.223434083","1.110528831","0.800364219","9.09E-04","3.476527418","0.43538203","0.040861671","10.47571616","560.0663831","-0.018990006","0.05088","1.225864965","1.5149" +"UMLCN0410","L","methyl-9-decenoate","COC(=O)CCCCCCCC=C","C11H20O2","Esters","Olefins","BioCompoundML (2016)","Unknown","38.3","0.75","0.089592919","1.159038377","1.013263635","0.769999265","0.001041001","0.022944447","0.472253067","0.059775105","7.446147408","365.8057559","0.01562913","0.033312029","0.894235606","-0.4309" +"UMLCN0411","L","octadecyl acetate","CCCCCCCCCCCCCCCCCCOC(=O)C","C20H40O2","Esters","","BioCompoundML (2016)","Unknown","90","0.857142857","0.111859299","1.278777235","0.954123237","0.72549281","9.62E-04","9.003169827","0.249981051","0.078515726","22.55517709","644.6250247","0.052500713","0.058709544","2.780287039","-4.6263" +"UMLCN0412","L","octyl laurate","CCCCCCCCCCCC(=O)OCCCCCCCC","C20H40O2","Esters","","BioCompoundML (2016)","Unknown","84","0.857142857","0.095819973","1.278777235","0.99570841","0.72549281","9.62E-04","3.027775742","0.259182046","0.063464521","20.32536011","606.1589061","0.022471913","0.058709544","2.206240522","-4.2621" +"UMLCN0413","L","octyl myristate","CCCCCCCCCCCCCC(=O)OCCCCCCCC","C22H44O2","Esters","","BioCompoundML (2016)","Unknown","71","0.869565217","0.098737976","1.296074675","1.006765251","0.732656799","9.09E-04","6.248418118","0.24700142","0.066088081","23.23458125","698.4569184","0.018229076","0.060910173","2.432313918","-4.8381" +"UMLCN0414","L","octyl oleate","CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCC","C26H50O2","Esters","Olefins","NREL (2014)","Blend","131","0.851851852","0.092522931","1.306607231","1.03844061","0.751938232","8.16E-04","8.16400219","0.289521927","0.060870048","25.41365083","775.3915608","0.003920326","0.06280522","1.941770665","-3.8591" +"UMLCN0415","L","octyl valerate","CCCCCCCCOC(=O)CCCC","C13H26O2","Esters","","BioCompoundML (2016)","Unknown","49","0.785714286","0.079715452","1.185193938","0.957689001","0.706959948","0.001140207","7.22E-07","0.325267774","0.053402369","10.66073261","383.5825643","0.036905551","0.045608281","1.335485061","-2.2461" +"UMLCN0416","L","pentyl pentanoate","CCCCCOC(=O)CCCC","C10H20O2","Esters","","BioCompoundML (2016)","Unknown","28.2","0.727272727","0.059998321","1.115199234","0.944381833","0.707376841","0.001106637","0","0.374698735","0.038524764","6.539302564","330.6907186","0.043150041","0.03430575","1.3125","-1.3821" +"UMLCN0417","L","Perhydro-phenanthrene","C1CCC2C(C1)CCC3C2CCCC3","C14H24","Naphthenes","","BioCompoundML (2016)","Unknown","38.8","0","0.0746913","1.295209751","1.286010069","1.295209751","4.73E-04","0","0.241513207","0.049571979","15.68351852","400.7621429","-0.014871884","0.018920244","2.052631579","-0.8428" +"UMLCN0418","L","propyl laurate","CCCCCCCCCCCC(=O)OCCC","C15H30O2","Esters","","BioCompoundML (2016)","Unknown","71","0.8125","0.092932664","1.219173087","0.966691369","0.710553792","0.001100253","2.101288763","0.301225647","0.066947454","13.70700296","454.9838886","0.033824375","0.050611629","1.512629445","-2.8221" +"UMLCN0419","L","propyl myristate","CCCCCCCCCCCCCC(=O)OCCC","C17H34O2","Esters","","BioCompoundML (2016)","Unknown","71","0.833333333","0.097208309","1.246506235","0.977904105","0.715806403","0.001046688","5.684681938","0.281924232","0.070246053","16.61319134","543.9638145","0.029581538","0.054427796","1.849660846","-3.3981" +"UMLCN0420","L","tetradecyl acetate","CCCCCCCCCCCCCCOC(=O)C","C16H32O2","Esters","","BioCompoundML (2016)","Unknown","81","0.823529412","0.107816006","1.233541609","0.928729987","0.713019746","0.001074288","3.834872786","0.280564411","0.075224853","16.66552449","511.7498744","0.060986387","0.052640102","2.17258381","-3.4743" +"UMLCN0421","L","triethyleneglycol dimethyl ether","COCCOCCOCCOC","C8H18O4","Ethers","","BioCompoundML (2016)","Unknown","120","0.818181818","0.046597781","1.371233169","1.94275111","1.924184845","-0.00361859","1.81E-55","0.31682177","0.029379932","3.768418997","467.7246912","-0.444384444","-0.104939111","1.983659167","-0.3422" +"UMLCN0422","L","furan","C1=COC=C1","C4H4O","Cyclic Ethers","Aromatics","NREL (2014)","IQT","7","0","0","1.153369336","1.296964181","1.368574945","-0.003273284","0","0.579380164","0","0","187.5852255","-0.041071817","-0.029459556","0.888888889","-0.2605" +"UMLCN0423","L","2,3,4-trimethylpentane","CC(C)C(C)C(C)C","C8H18","Alkanes","","Kubic (2016)","Unknown","14","0.285714286","0","1.128472222","0.958682833","1.128472222","-4.55E-04","0","0.251926141","0","0","287.5490266","0.003804151","-0.01136684","2.798396005","1.2792" +"UMLCN0424","L","1,1,2,4-tetramethylcyclopentane","CC1CC(C(C1)(C)C)C","C9H18","Naphthenes","","Kubic (2016)","Unknown","34.2","0","0.092747278","1.043209877","0.83369504","1.043209877","7.59E-17","0","0.321877869","0.083333333","2.862268519","285.3525624","0.012994021","2.05E-15","1.504784833","1.5646" +"UMLCN0425","L","1,1,2-Trimethylcyclohexane","CC1CCCCC1(C)C","C9H18","Naphthenes","","Kubic (2016)","Unknown","29","0","0.094461374","1.12345679","0.960408675","1.12345679","7.54E-17","0","0.315997857","0.072168784","5.808634259","293.7114242","0.007168135","2.03E-15","1.55090011","0.7896" +"UMLCN0426","L","2,3,3-Trimethylpentane","CCC(C)(C)C(C)C","C8H18","Alkanes","","Kubic (2016)","Unknown","17","0.285714286","0","1.03443287","0.813451866","1.03443287","-4.55E-04","0","0.290833201","0","1.282407407","277.2037947","0.011691591","-0.01136684","1.787495278","1.794" +"UMLCN0427","L","2,2,3-Trimethylpentane","CCC(C)C(C)(C)C","C8H18","Alkanes","","Kubic (2016)","Unknown","14","0.285714286","0","1.03443287","0.807150078","1.03443287","-4.55E-04","0","0.290833201","0","1.295138889","279.9442125","0.012622776","-0.01136684","1.903631817","1.4529" +"UMLCN0428","L","3,4-Dimethylhexane","CCC(C)C(C)CC","C8H18","Alkanes","","Kubic (2016)","Unknown","20","0.428571429","0.166666667","1.222511574","1.112007843","1.222511574","-4.55E-04","0","0.287639068","0","2.656759259","277.4913159","-0.004383136","-0.01136684","1.885367308","-0.2066" +"UMLCN0429","L","2,4-Dimethylhexane","CCC(C)CC(C)C","C8H18","Alkanes","","Kubic (2016)","Unknown","29","0.428571429","0.166666667","1.222511574","1.097051805","1.222511574","-4.55E-04","0","0.287639068","0","2.716944444","280.7697969","-0.002153772","-0.01136684","1.875187981","0.532" +"UMLCN0430","L","3,3-Diethylpentane","CCC(CC)(CC)CC","C9H20","Alkanes","","Kubic (2016)","Unknown","17","0.5","0","1.169547325","1.054553482","1.169547325","-4.03E-04","0","0.272874018","0","5.375","307.1311299","-0.002033221","-0.011279905","3.03025969","0.8578" +"UMLCN0431","L","2-Methyl-3-ethylpentane","CCC(CC)C(C)C","C8H18","Alkanes","","Kubic (2016)","Unknown","12","0.428571429","0","1.222511574","1.115791254","1.222511574","-4.55E-04","0","0.287639068","0","2.68287037","295.2242974","-0.004692776","-0.01136684","2.071603814","-0.2066" +"UMLCN0432","L","n-butane","CCCC","C4H10","Alkanes","","NREL (2014)","IQT","20.6","0.333333333","0","1.327083333","1.282787775","1.327083333","-9.31E-04","0","0.30174094","0","2.638888889","199.2887299","-0.008541261","-0.0121","2.366034632","-0.4734" +"UMLCN0433","L","2,2-Dimethylpentane","CCCC(C)(C)C","C7H16","Alkanes","","Kubic (2016)","Unknown","30","0.333333333","0","1.075680272","0.862060939","1.075680272","-5.22E-04","0","0.288748262","0","2.649305556","283.2328382","0.009954919","-0.01147693","2.024463564","1.3819" +"UMLCN0434","L","3-methylhexane","CCCC(C)CC","C7H16","Alkanes","","NREL (2014)","IQT","42","0.5","0.204124145","1.290816327","1.209809405","1.290816327","-5.22E-04","0","0.293460064","0","4.082685185","281.5338257","-0.00794553","-0.01147693","1.505616978","-0.0844" +"UMLCN0435","L","n-Propylcyclopentane","CCCC1CCCC1","C8H16","Naphthenes","","Kubic (2016)","Unknown","37","0.25","0.116153904","1.34765625","1.315803524","1.34765625","1.22E-16","0","0.277440701","0.087115428","8.932222222","301.3331898","-0.011866081","2.94E-15","1.431855332","-0.352" +"UMLCN0436","L","2,2-Dimethylhexane","CCCCC(C)(C)C","C8H18","Alkanes","","Kubic (2016)","Unknown","40","0.428571429","0.176776695","1.128472222","0.940820702","1.128472222","-4.55E-04","0","0.281462171","0","4.073680556","307.4832173","0.007856318","-0.01136684","2.144177152","1.0939" +"UMLCN0437","L","2,2-Dimethylheptane","CCCCCC(C)(C)C","C9H20","Alkanes","","Kubic (2016)","Unknown","49","0.5","0.125","1.169547325","1.002130298","1.169547325","-4.03E-04","0","0.272874018","0.125","5.522013889","330.7484454","0.005763874","-0.011279905","2.268636205","0.8059" +"UMLCN0438","L","2-Methyloctane","CCCCCCC(C)C","C9H20","Alkanes","","Kubic (2016)","Unknown","39","0.625","0.141878476","1.336625514","1.263643703","1.336625514","-4.03E-04","0","0.270286537","0.102062073","7.074406652","312.3764443","-0.0108376","-0.011279905","2.246939981","-0.2722" +"UMLCN0439","L","dioctyl sebacate ","CCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC","C26H50O4","Esters","","Kubic (2016)","Unknown","70","0.862068966","0.082257987","1.211813354","0.952504837","0.704393922","0.001136176","3.005155201","0.26989944","0.05297937","23.01984977","785.1287064","0.074851162","0.089757877","2.346857575","-5.1708" +"UMLCN0440","L","anisole","COC1=CC=CC=C1","C7H8O","Aromatics","Ethers","NREL (2014)","IQT","6","0.125","0.031637843","1.058821854","1.46756067","1.56891362","0.001149188","0","0.562903618","0.017887515","0","152.5788921","-0.03926932","0.018387","0.547180469","0.9048" +"UMLCN0441","L","4-methylanisole","CC1=CC=C(C=C1)OC","C8H10O","Aromatics","Ethers","NREL (2014)","IQT","7.4","0.111111111","0.031304156","0.932050142","1.402294629","1.476813839","0.001589629","0","0.60959569","0.023195138","0","158.3216335","-0.028367172","0.030202947","0.605777632","1.3512" +"UMLCN0442","L","guaiacol","COC1=CC=CC=C1O","C7H8O2","Aromatics","Ethers","NREL (2014)","IQT","19.3","0.111111111","0.02738793","0.901932449","1.126969003","1.166553341","-0.011895114","0","0.672529673","0.014974663","0","191.982678","-0.092406075","-0.202216941","0.397346324","0.3417" +"UMLCN0443","L","4-propylanisole","CCCC1=CC=C(C=C1)OC","C10H14O","Aromatics","Ethers","NREL (2014)","IQT","7.5","0.272727273","0.035563648","1.035515668","1.359647325","1.398441236","0.001813094","0","0.57604819","0.022487639","2.357463388","236.1993101","-0.034803163","0.04532736","0.540391","0.5349" +"UMLCN0444","L","2-phenylethanol","C1=CC=C(C=C1)CCO","C8H10O","Aromatics","Alcohols","NREL (2014)","IQT","8","0.222222222","0.036814846","1.154236386","0.887566912","0.971829691","-0.00576995","0","0.613194895","0.023991604","1.004814815","155.5424039","-0.046341783","-0.109629053","0.421052632","1.0147" +"UMLCN0445","L","4-methylguaiacol","CC1=CC(=C(C=C1)O)OC","C8H10O2","Aromatics","Ethers","NREL (2014)","IQT","19.8","0.1","0.029469599","0.801492506","1.079823679","1.091200465","-0.00824464","0","0.68741324","0.0158815","0","152.996634","-0.083683654","-0.1648928","0.57548875","0.7881" +"UMLCN0446","L","4-propylphenol","CCCC1=CC=C(C=C1)O","C9H12O","Aromatics","Phenols","NREL (2014)","IQT","8.6","0.2","0.036277864","0.962328088","0.525486406","0.563708164","-0.004592529","0","0.636607945","0.023284257","2.255015117","159.7347612","0.025698373","-0.101035636","0.488858523","0.4704" +"UMLCN0447","L","4-ethylguaiacol","CCC1=CC(=C(C=C1)O)OC","C9H12O2","Aromatics","Ethers","NREL 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Group,CG2,Source,Method,Target,nAcid,ALogP,ALogp2,AMR,apol,naAromAtom,nAromBond,nAtom,nHeavyAtom,nH,nB,nC,nN,nO,nS,nP,nF,nCl,nBr,nI,nX,ATS0m,ATS1m,ATS2m,ATS3m,ATS4m,ATS5m,ATS6m,ATS7m,ATS8m,ATS0v,ATS1v,ATS2v,ATS3v,ATS4v,ATS5v,ATS6v,ATS7v,ATS8v,ATS0e,ATS1e,ATS2e,ATS3e,ATS4e,ATS5e,ATS6e,ATS7e,ATS8e,ATS0p,ATS1p,ATS2p,ATS3p,ATS4p,ATS5p,ATS6p,ATS7p,ATS8p,ATS0i,ATS1i,ATS2i,ATS3i,ATS4i,ATS5i,ATS6i,ATS7i,ATS8i,ATS0s,ATS1s,ATS2s,ATS3s,ATS4s,ATS5s,ATS6s,ATS7s,ATS8s,AATS0m,AATS1m,AATS2m,AATS3m,AATS4m,AATS5m,AATS6m,AATS7m,AATS8m,AATS0v,AATS1v,AATS2v,AATS3v,AATS4v,AATS5v,AATS6v,AATS7v,AATS8v,AATS0e,AATS1e,AATS2e,AATS3e,AATS4e,AATS5e,AATS6e,AATS7e,AATS8e,AATS0p,AATS1p,AATS2p,AATS3p,AATS4p,AATS5p,AATS6p,AATS7p,AATS8p,AATS0i,AATS1i,AATS2i,AATS3i,AATS4i,AATS5i,AATS6i,AATS7i,AATS8i,AATS0s,AATS1s,AATS2s,AATS3s,AATS4s,AATS5s,AATS6s,AATS7s,AATS8s,ATSC0c,ATSC1c,ATSC2c,ATSC3c,ATSC4c,ATSC5c,ATSC6c,ATSC7c,ATSC8c,ATSC0m,ATSC1m,ATSC2m,ATSC3m,ATSC4m,ATSC5m,ATSC6m,ATSC7m,ATSC8m,ATSC0v,ATSC1v,ATSC2v,ATSC3v,ATSC4v,ATSC5v,ATSC6v,ATSC7v,ATSC8v,ATSC0e,ATSC1e,ATSC2e,ATSC3e,ATSC4e,ATSC5e,ATSC6e,ATSC7e,ATSC8e,ATSC0p,ATSC1p,ATSC2p,ATSC3p,ATSC4p,ATSC5p,ATSC6p,ATSC7p,ATSC8p,ATSC0i,ATSC1i,ATSC2i,ATSC3i,ATSC4i,ATSC5i,ATSC6i,ATSC7i,ATSC8i,ATSC0s,ATSC1s,ATSC2s,ATSC3s,ATSC4s,ATSC5s,ATSC6s,ATSC7s,ATSC8s,AATSC0c,AATSC1c,AATSC2c,AATSC3c,AATSC4c,AATSC5c,AATSC6c,AATSC7c,AATSC8c,AATSC0m,AATSC1m,AATSC2m,AATSC3m,AATSC4m,AATSC5m,AATSC6m,AATSC7m,AATSC8m,AATSC0v,AATSC1v,AATSC2v,AATSC3v,AATSC4v,AATSC5v,AATSC6v,AATSC7v,AATSC8v,AATSC0e,AATSC1e,AATSC2e,AATSC3e,AATSC4e,AATSC5e,AATSC6e,AATSC7e,AATSC8e,AATSC0p,AATSC1p,AATSC2p,AATSC3p,AATSC4p,AATSC5p,AATSC6p,AATSC7p,AATSC8p,AATSC0i,AATSC1i,AATSC2i,AATSC3i,AATSC4i,AATSC5i,AATSC6i,AATSC7i,AATSC8i,AATSC0s,AATSC1s,AATSC2s,AATSC3s,AATSC4s,AATSC5s,AATSC6s,AATSC7s,AATSC8s,MATS1c,MATS2c,MATS3c,MATS4c,MATS5c,MATS6c,MATS7c,MATS8c,MATS1m,MATS2m,MATS3m,MATS4m,MATS5m,MATS6m,MATS7m,MATS8m,MATS1v,MATS2v,MATS3v,MATS4v,MATS5v,MATS6v,MATS7v,MATS8v,MATS1e,MATS2e,MATS3e,MATS4e,MATS5e,MATS6e,MATS7e,MATS8e,MATS1p,MATS2p,MATS3p,MATS4p,MATS5p,MATS6p,MATS7p,MATS8p,MATS1i,MATS2i,MATS3i,MATS4i,MATS5i,MATS6i,MATS7i,MATS8i,MATS1s,MATS2s,MATS3s,MATS4s,MATS5s,MATS6s,MATS7s,MATS8s,GATS1c,GATS2c,GATS3c,GATS4c,GATS5c,GATS6c,GATS7c,GATS8c,GATS1m,GATS2m,GATS3m,GATS4m,GATS5m,GATS6m,GATS7m,GATS8m,GATS1v,GATS2v,GATS3v,GATS4v,GATS5v,GATS6v,GATS7v,GATS8v,GATS1e,GATS2e,GATS3e,GATS4e,GATS5e,GATS6e,GATS7e,GATS8e,GATS1p,GATS2p,GATS3p,GATS4p,GATS5p,GATS6p,GATS7p,GATS8p,GATS1i,GATS2i,GATS3i,GATS4i,GATS5i,GATS6i,GATS7i,GATS8i,GATS1s,GATS2s,GATS3s,GATS4s,GATS5s,GATS6s,GATS7s,GATS8s,SpAbs_DzZ,SpMax_DzZ,SpDiam_DzZ,SpAD_DzZ,SpMAD_DzZ,EE_DzZ,SM1_DzZ,VE1_DzZ,VE2_DzZ,VE3_DzZ,VR1_DzZ,VR2_DzZ,VR3_DzZ,SpAbs_Dzm,SpMax_Dzm,SpDiam_Dzm,SpAD_Dzm,SpMAD_Dzm,EE_Dzm,SM1_Dzm,VE1_Dzm,VE2_Dzm,VE3_Dzm,VR1_Dzm,VR2_Dzm,VR3_Dzm,SpAbs_Dzv,SpMax_Dzv,SpDiam_Dzv,SpAD_Dzv,SpMAD_Dzv,EE_Dzv,SM1_Dzv,VE1_Dzv,VE2_Dzv,VE3_Dzv,VR1_Dzv,VR2_Dzv,VR3_Dzv,SpAbs_Dze,SpMax_Dze,SpDiam_Dze,SpAD_Dze,SpMAD_Dze,EE_Dze,SM1_Dze,VE1_Dze,VE2_Dze,VE3_Dze,VR1_Dze,VR2_Dze,VR3_Dze,SpAbs_Dzp,SpMax_Dzp,SpDiam_Dzp,SpAD_Dzp,SpMAD_Dzp,EE_Dzp,SM1_Dzp,VE1_Dzp,VE2_Dzp,VE3_Dzp,VR1_Dzp,VR2_Dzp,VR3_Dzp,SpAbs_Dzi,SpMax_Dzi,SpDiam_Dzi,SpAD_Dzi,SpMAD_Dzi,EE_Dzi,SM1_Dzi,VE1_Dzi,VE2_Dzi,VE3_Dzi,VR1_Dzi,VR2_Dzi,VR3_Dzi,SpAbs_Dzs,SpMax_Dzs,SpDiam_Dzs,SpAD_Dzs,SpMAD_Dzs,EE_Dzs,SM1_Dzs,VE1_Dzs,VE2_Dzs,VE3_Dzs,VR1_Dzs,VR2_Dzs,VR3_Dzs,nBase,BCUTw-1l,BCUTw-1h,BCUTc-1l,BCUTc-1h,BCUTp-1l,BCUTp-1h,nBonds,nBonds2,nBondsS,nBondsS2,nBondsS3,nBondsD,nBondsD2,nBondsT,nBondsQ,nBondsM,bpol,SpMax1_Bhm,SpMax2_Bhm,SpMax3_Bhm,SpMax4_Bhm,SpMax5_Bhm,SpMax6_Bhm,SpMax7_Bhm,SpMax8_Bhm,SpMin1_Bhm,SpMin2_Bhm,SpMin3_Bhm,SpMin4_Bhm,SpMin5_Bhm,SpMin6_Bhm,SpMin7_Bhm,SpMin8_Bhm,SpMax1_Bhv,SpMax2_Bhv,SpMax3_Bhv,SpMax4_Bhv,SpMax5_Bhv,SpMax6_Bhv,SpMax7_Bhv,SpMax8_Bhv,SpMin1_Bhv,SpMin2_Bhv,SpMin3_Bhv,SpMin4_Bhv,SpMin5_Bhv,SpMin6_Bhv,SpMin7_Bhv,SpMin8_Bhv,SpMax1_Bhe,SpMax2_Bhe,SpMax3_Bhe,SpMax4_Bhe,SpMax5_Bhe,SpMax6_Bhe,SpMax7_Bhe,SpMax8_Bhe,SpMin1_Bhe,SpMin2_Bhe,SpMin3_Bhe,SpMin4_Bhe,SpMin5_Bhe,SpMin6_Bhe,SpMin7_Bhe,SpMin8_Bhe,SpMax1_Bhp,SpMax2_Bhp,SpMax3_Bhp,SpMax4_Bhp,SpMax5_Bhp,SpMax6_Bhp,SpMax7_Bhp,SpMax8_Bhp,SpMin1_Bhp,SpMin2_Bhp,SpMin3_Bhp,SpMin4_Bhp,SpMin5_Bhp,SpMin6_Bhp,SpMin7_Bhp,SpMin8_Bhp,SpMax1_Bhi,SpMax2_Bhi,SpMax3_Bhi,SpMax4_Bhi,SpMax5_Bhi,SpMax6_Bhi,SpMax7_Bhi,SpMax8_Bhi,SpMin1_Bhi,SpMin2_Bhi,SpMin3_Bhi,SpMin4_Bhi,SpMin5_Bhi,SpMin6_Bhi,SpMin7_Bhi,SpMin8_Bhi,SpMax1_Bhs,SpMax2_Bhs,SpMax3_Bhs,SpMax4_Bhs,SpMax5_Bhs,SpMax6_Bhs,SpMax7_Bhs,SpMax8_Bhs,SpMin1_Bhs,SpMin2_Bhs,SpMin3_Bhs,SpMin4_Bhs,SpMin5_Bhs,SpMin6_Bhs,SpMin7_Bhs,SpMin8_Bhs,C1SP1,C2SP1,C1SP2,C2SP2,C3SP2,C1SP3,C2SP3,C3SP3,C4SP3,SCH-3,SCH-4,SCH-5,SCH-6,SCH-7,VCH-3,VCH-4,VCH-5,VCH-6,VCH-7,SC-3,SC-4,SC-5,SC-6,VC-3,VC-4,VC-5,VC-6,SPC-4,SPC-5,SPC-6,VPC-4,VPC-5,VPC-6,SP-0,SP-1,SP-2,SP-3,SP-4,SP-5,SP-6,SP-7,ASP-0,ASP-1,ASP-2,ASP-3,ASP-4,ASP-5,ASP-6,ASP-7,VP-0,VP-1,VP-2,VP-3,VP-4,VP-5,VP-6,VP-7,AVP-0,AVP-1,AVP-2,AVP-3,AVP-4,AVP-5,AVP-6,AVP-7,Sv,Sse,Spe,Sare,Sp,Si,Mv,Mse,Mpe,Mare,Mp,Mi,CrippenLogP,CrippenMR,SpMax_Dt,SpDiam_Dt,SpAD_Dt,SpMAD_Dt,EE_Dt,VE1_Dt,VE2_Dt,VE3_Dt,VR1_Dt,VR2_Dt,VR3_Dt,ECCEN,nHBd,nwHBd,nHBa,nwHBa,nHBint2,nHBint3,nHBint4,nHBint5,nHBint6,nHBint7,nHBint8,nHBint9,nHBint10,nHsOH,nHdNH,nHsSH,nHsNH2,nHssNH,nHaaNH,nHsNH3p,nHssNH2p,nHsssNHp,nHtCH,nHdCH2,nHdsCH,nHaaCH,nHCHnX,nHCsats,nHCsatu,nHAvin,nHother,nHmisc,nsLi,nssBe,nssssBem,nsBH2,nssBH,nsssB,nssssBm,nsCH3,ndCH2,nssCH2,ntCH,ndsCH,naaCH,nsssCH,nddC,ntsC,ndssC,naasC,naaaC,nssssC,nsNH3p,nsNH2,nssNH2p,ndNH,nssNH,naaNH,ntN,nsssNHp,ndsN,naaN,nsssN,nddsN,naasN,nssssNp,nsOH,ndO,nssO,naaO,naOm,nsOm,nsF,nsSiH3,nssSiH2,nsssSiH,nssssSi,nsPH2,nssPH,nsssP,ndsssP,nddsP,nsssssP,nsSH,ndS,nssS,naaS,ndssS,nddssS,nssssssS,nSm,nsCl,nsGeH3,nssGeH2,nsssGeH,nssssGe,nsAsH2,nssAsH,nsssAs,ndsssAs,nddsAs,nsssssAs,nsSeH,ndSe,nssSe,naaSe,ndssSe,nssssssSe,nddssSe,nsBr,nsSnH3,nssSnH2,nsssSnH,nssssSn,nsI,nsPbH3,nssPbH2,nsssPbH,nssssPb,SHBd,SwHBd,SHBa,SwHBa,SHBint2,SHBint3,SHBint4,SHBint5,SHBint6,SHBint7,SHBint8,SHBint9,SHBint10,SHsOH,SHdNH,SHsSH,SHsNH2,SHssNH,SHaaNH,SHsNH3p,SHssNH2p,SHsssNHp,SHtCH,SHdCH2,SHdsCH,SHaaCH,SHCHnX,SHCsats,SHCsatu,SHAvin,SHother,SHmisc,SsLi,SssBe,SssssBem,SsBH2,SssBH,SsssB,SssssBm,SsCH3,SdCH2,SssCH2,StCH,SdsCH,SaaCH,SsssCH,SddC,StsC,SdssC,SaasC,SaaaC,SssssC,SsNH3p,SsNH2,SssNH2p,SdNH,SssNH,SaaNH,StN,SsssNHp,SdsN,SaaN,SsssN,SddsN,SaasN,SssssNp,SsOH,SdO,SssO,SaaO,SaOm,SsOm,SsF,SsSiH3,SssSiH2,SsssSiH,SssssSi,SsPH2,SssPH,SsssP,SdsssP,SddsP,SsssssP,SsSH,SdS,SssS,SaaS,SdssS,SddssS,SssssssS,SSm,SsCl,SsGeH3,SssGeH2,SsssGeH,SssssGe,SsAsH2,SssAsH,SsssAs,SdsssAs,SddsAs,SsssssAs,SsSeH,SdSe,SssSe,SaaSe,SdssSe,SssssssSe,SddssSe,SsBr,SsSnH3,SssSnH2,SsssSnH,SssssSn,SsI,SsPbH3,SssPbH2,SsssPbH,SssssPb,minHBd,minwHBd,minHBa,minwHBa,minHBint2,minHBint3,minHBint4,minHBint5,minHBint6,minHBint7,minHBint8,minHBint9,minHBint10,minHsOH,minHdNH,minHsSH,minHsNH2,minHssNH,minHaaNH,minHsNH3p,minHssNH2p,minHsssNHp,minHtCH,minHdCH2,minHdsCH,minHaaCH,minHCHnX,minHCsats,minHCsatu,minHAvin,minHother,minHmisc,minsLi,minssBe,minssssBem,minsBH2,minssBH,minsssB,minssssBm,minsCH3,mindCH2,minssCH2,mintCH,mindsCH,minaaCH,minsssCH,minddC,mintsC,mindssC,minaasC,minaaaC,minssssC,minsNH3p,minsNH2,minssNH2p,mindNH,minssNH,minaaNH,mintN,minsssNHp,mindsN,minaaN,minsssN,minddsN,minaasN,minssssNp,minsOH,mindO,minssO,minaaO,minaOm,minsOm,minsF,minsSiH3,minssSiH2,minsssSiH,minssssSi,minsPH2,minssPH,minsssP,mindsssP,minddsP,minsssssP,minsSH,mindS,minssS,minaaS,mindssS,minddssS,minssssssS,minSm,minsCl,minsGeH3,minssGeH2,minsssGeH,minssssGe,minsAsH2,minssAsH,minsssAs,mindsssAs,minddsAs,minsssssAs,minsSeH,mindSe,minssSe,minaaSe,mindssSe,minssssssSe,minddssSe,minsBr,minsSnH3,minssSnH2,minsssSnH,minssssSn,minsI,minsPbH3,minssPbH2,minsssPbH,minssssPb,maxHBd,maxwHBd,maxHBa,maxwHBa,maxHBint2,maxHBint3,maxHBint4,maxHBint5,maxHBint6,maxHBint7,maxHBint8,maxHBint9,maxHBint10,maxHsOH,maxHdNH,maxHsSH,maxHsNH2,maxHssNH,maxHaaNH,maxHsNH3p,maxHssNH2p,maxHsssNHp,maxHtCH,maxHdCH2,maxHdsCH,maxHaaCH,maxHCHnX,maxHCsats,maxHCsatu,maxHAvin,maxHother,maxHmisc,maxsLi,maxssBe,maxssssBem,maxsBH2,maxssBH,maxsssB,maxssssBm,maxsCH3,maxdCH2,maxssCH2,maxtCH,maxdsCH,maxaaCH,maxsssCH,maxddC,maxtsC,maxdssC,maxaasC,maxaaaC,maxssssC,maxsNH3p,maxsNH2,maxssNH2p,maxdNH,maxssNH,maxaaNH,maxtN,maxsssNHp,maxdsN,maxaaN,maxsssN,maxddsN,maxaasN,maxssssNp,maxsOH,maxdO,maxssO,maxaaO,maxaOm,maxsOm,maxsF,maxsSiH3,maxssSiH2,maxsssSiH,maxssssSi,maxsPH2,maxssPH,maxsssP,maxdsssP,maxddsP,maxsssssP,maxsSH,maxdS,maxssS,maxaaS,maxdssS,maxddssS,maxssssssS,maxSm,maxsCl,maxsGeH3,maxssGeH2,maxsssGeH,maxssssGe,maxsAsH2,maxssAsH,maxsssAs,maxdsssAs,maxddsAs,maxsssssAs,maxsSeH,maxdSe,maxssSe,maxaaSe,maxdssSe,maxssssssSe,maxddssSe,maxsBr,maxsSnH3,maxssSnH2,maxsssSnH,maxssssSn,maxsI,maxsPbH3,maxssPbH2,maxsssPbH,maxssssPb,sumI,meanI,hmax,gmax,hmin,gmin,LipoaffinityIndex,MAXDN,MAXDP,DELS,MAXDN2,MAXDP2,DELS2,ETA_Alpha,ETA_AlphaP,ETA_dAlpha_A,ETA_dAlpha_B,ETA_Epsilon_1,ETA_Epsilon_2,ETA_Epsilon_3,ETA_Epsilon_4,ETA_Epsilon_5,ETA_dEpsilon_A,ETA_dEpsilon_B,ETA_dEpsilon_C,ETA_dEpsilon_D,ETA_Psi_1,ETA_dPsi_A,ETA_dPsi_B,ETA_Shape_P,ETA_Shape_Y,ETA_Shape_X,ETA_Beta,ETA_BetaP,ETA_Beta_s,ETA_BetaP_s,ETA_Beta_ns,ETA_BetaP_ns,ETA_dBeta,ETA_dBetaP,ETA_Beta_ns_d,ETA_BetaP_ns_d,ETA_Eta,ETA_EtaP,ETA_Eta_R,ETA_Eta_F,ETA_EtaP_F,ETA_Eta_L,ETA_EtaP_L,ETA_Eta_R_L,ETA_Eta_F_L,ETA_EtaP_F_L,ETA_Eta_B,ETA_EtaP_B,ETA_Eta_B_RC,ETA_EtaP_B_RC,FMF,fragC,nHBAcc,nHBAcc2,nHBAcc3,nHBAcc_Lipinski,nHBDon,nHBDon_Lipinski,HybRatio,IC0,IC1,IC2,IC3,IC4,IC5,TIC0,TIC1,TIC2,TIC3,TIC4,TIC5,SIC0,SIC1,SIC2,SIC3,SIC4,SIC5,CIC0,CIC1,CIC2,CIC3,CIC4,CIC5,BIC0,BIC1,BIC2,BIC3,BIC4,BIC5,MIC0,MIC1,MIC2,MIC3,MIC4,MIC5,ZMIC0,ZMIC1,ZMIC2,ZMIC3,ZMIC4,ZMIC5,Kier1,Kier2,Kier3,nAtomLC,nAtomP,nAtomLAC,MLogP,McGowan_Volume,MDEC-11,MDEC-12,MDEC-13,MDEC-14,MDEC-22,MDEC-23,MDEC-24,MDEC-33,MDEC-34,MDEC-44,MDEO-11,MDEO-12,MDEO-22,MDEN-11,MDEN-12,MDEN-13,MDEN-22,MDEN-23,MDEN-33,MLFER_A,MLFER_BH,MLFER_BO,MLFER_S,MLFER_E,MLFER_L,MPC2,MPC3,MPC4,MPC5,MPC6,MPC7,MPC8,MPC9,MPC10,TPC,piPC1,piPC2,piPC3,piPC4,piPC5,piPC6,piPC7,piPC8,piPC9,piPC10,TpiPC,R_TpiPCTPC,PetitjeanNumber,nRing,n3Ring,n4Ring,n5Ring,n6Ring,n7Ring,n8Ring,n9Ring,n10Ring,n11Ring,n12Ring,nG12Ring,nFRing,nF4Ring,nF5Ring,nF6Ring,nF7Ring,nF8Ring,nF9Ring,nF10Ring,nF11Ring,nF12Ring,nFG12Ring,nTRing,nT4Ring,nT5Ring,nT6Ring,nT7Ring,nT8Ring,nT9Ring,nT10Ring,nT11Ring,nT12Ring,nTG12Ring,nHeteroRing,n3HeteroRing,n4HeteroRing,n5HeteroRing,n6HeteroRing,n7HeteroRing,n8HeteroRing,n9HeteroRing,n10HeteroRing,n11HeteroRing,n12HeteroRing,nG12HeteroRing,nFHeteroRing,nF4HeteroRing,nF5HeteroRing,nF6HeteroRing,nF7HeteroRing,nF8HeteroRing,nF9HeteroRing,nF10HeteroRing,nF11HeteroRing,nF12HeteroRing,nFG12HeteroRing,nTHeteroRing,nT4HeteroRing,nT5HeteroRing,nT6HeteroRing,nT7HeteroRing,nT8HeteroRing,nT9HeteroRing,nT10HeteroRing,nT11HeteroRing,nT12HeteroRing,nTG12HeteroRing,nRotB,RotBFrac,nRotBt,RotBtFrac,LipinskiFailures,topoRadius,topoDiameter,topoShape,GGI1,GGI2,GGI3,GGI4,GGI5,GGI6,GGI7,GGI8,GGI9,GGI10,JGI1,JGI2,JGI3,JGI4,JGI5,JGI6,JGI7,JGI8,JGI9,JGI10,JGT,SpMax_D,SpDiam_D,SpAD_D,SpMAD_D,EE_D,VE1_D,VE2_D,VE3_D,VR1_D,VR2_D,VR3_D,TopoPSA,VABC,VAdjMat,MWC2,MWC3,MWC4,MWC5,MWC6,MWC7,MWC8,MWC9,MWC10,TWC,SRW2,SRW3,SRW4,SRW5,SRW6,SRW7,SRW8,SRW9,SRW10,TSRW,MW,AMW,WTPT-1,WTPT-2,WTPT-3,WTPT-4,WTPT-5,WPATH,WPOL,XLogP,Zagreb,TDB1u,TDB2u,TDB3u,TDB4u,TDB5u,TDB6u,TDB7u,TDB8u,TDB9u,TDB10u,TDB1m,TDB2m,TDB3m,TDB4m,TDB5m,TDB6m,TDB7m,TDB8m,TDB9m,TDB10m,TDB1v,TDB2v,TDB3v,TDB4v,TDB5v,TDB6v,TDB7v,TDB8v,TDB9v,TDB10v,TDB1e,TDB2e,TDB3e,TDB4e,TDB5e,TDB6e,TDB7e,TDB8e,TDB9e,TDB10e,TDB1p,TDB2p,TDB3p,TDB4p,TDB5p,TDB6p,TDB7p,TDB8p,TDB9p,TDB10p,TDB1i,TDB2i,TDB3i,TDB4i,TDB5i,TDB6i,TDB7i,TDB8i,TDB9i,TDB10i,TDB1s,TDB2s,TDB3s,TDB4s,TDB5s,TDB6s,TDB7s,TDB8s,TDB9s,TDB10s,TDB1r,TDB2r,TDB3r,TDB4r,TDB5r,TDB6r,TDB7r,TDB8r,TDB9r,TDB10r,PPSA-1,PPSA-2,PPSA-3,PNSA-1,PNSA-2,PNSA-3,DPSA-1,DPSA-2,DPSA-3,FPSA-1,FPSA-2,FPSA-3,FNSA-1,FNSA-2,FNSA-3,WPSA-1,WPSA-2,WPSA-3,WNSA-1,WNSA-2,WNSA-3,RPCG,RNCG,RPCS,RNCS,THSA,TPSA,RHSA,RPSA,GRAV-1,GRAV-2,GRAV-3,GRAVH-1,GRAVH-2,GRAVH-3,GRAV-4,GRAV-5,GRAV-6,LOBMAX,LOBMIN,MOMI-X,MOMI-Y,MOMI-Z,MOMI-XY,MOMI-XZ,MOMI-YZ,MOMI-R,geomRadius,geomDiameter,geomShape,RDF10u,RDF15u,RDF20u,RDF25u,RDF30u,RDF35u,RDF40u,RDF45u,RDF50u,RDF55u,RDF60u,RDF65u,RDF70u,RDF75u,RDF80u,RDF85u,RDF90u,RDF95u,RDF100u,RDF105u,RDF110u,RDF115u,RDF120u,RDF125u,RDF130u,RDF135u,RDF140u,RDF145u,RDF150u,RDF155u,RDF10m,RDF15m,RDF20m,RDF25m,RDF30m,RDF35m,RDF40m,RDF45m,RDF50m,RDF55m,RDF60m,RDF65m,RDF70m,RDF75m,RDF80m,RDF85m,RDF90m,RDF95m,RDF100m,RDF105m,RDF110m,RDF115m,RDF120m,RDF125m,RDF130m,RDF135m,RDF140m,RDF145m,RDF150m,RDF155m,RDF10v,RDF15v,RDF20v,RDF25v,RDF30v,RDF35v,RDF40v,RDF45v,RDF50v,RDF55v,RDF60v,RDF65v,RDF70v,RDF75v,RDF80v,RDF85v,RDF90v,RDF95v,RDF100v,RDF105v,RDF110v,RDF115v,RDF120v,RDF125v,RDF130v,RDF135v,RDF140v,RDF145v,RDF150v,RDF155v,RDF10e,RDF15e,RDF20e,RDF25e,RDF30e,RDF35e,RDF40e,RDF45e,RDF50e,RDF55e,RDF60e,RDF65e,RDF70e,RDF75e,RDF80e,RDF85e,RDF90e,RDF95e,RDF100e,RDF105e,RDF110e,RDF115e,RDF120e,RDF125e,RDF130e,RDF135e,RDF140e,RDF145e,RDF150e,RDF155e,RDF10p,RDF15p,RDF20p,RDF25p,RDF30p,RDF35p,RDF40p,RDF45p,RDF50p,RDF55p,RDF60p,RDF65p,RDF70p,RDF75p,RDF80p,RDF85p,RDF90p,RDF95p,RDF100p,RDF105p,RDF110p,RDF115p,RDF120p,RDF125p,RDF130p,RDF135p,RDF140p,RDF145p,RDF150p,RDF155p,RDF10i,RDF15i,RDF20i,RDF25i,RDF30i,RDF35i,RDF40i,RDF45i,RDF50i,RDF55i,RDF60i,RDF65i,RDF70i,RDF75i,RDF80i,RDF85i,RDF90i,RDF95i,RDF100i,RDF105i,RDF110i,RDF115i,RDF120i,RDF125i,RDF130i,RDF135i,RDF140i,RDF145i,RDF150i,RDF155i,RDF10s,RDF15s,RDF20s,RDF25s,RDF30s,RDF35s,RDF40s,RDF45s,RDF50s,RDF55s,RDF60s,RDF65s,RDF70s,RDF75s,RDF80s,RDF85s,RDF90s,RDF95s,RDF100s,RDF105s,RDF110s,RDF115s,RDF120s,RDF125s,RDF130s,RDF135s,RDF140s,RDF145s,RDF150s,RDF155s,L1u,L2u,L3u,P1u,P2u,E1u,E2u,E3u,Tu,Au,Vu,Ku,Du,L1m,L2m,L3m,P1m,P2m,E1m,E2m,E3m,Tm,Am,Vm,Km,Dm,L1v,L2v,L3v,P1v,P2v,E1v,E2v,E3v,Tv,Av,Vv,Kv,Dv,L1e,L2e,L3e,P1e,P2e,E1e,E2e,E3e,Te,Ae,Ve,Ke,De,L1p,L2p,L3p,P1p,P2p,E1p,E2p,E3p,Tp,Ap,Vp,Kp,Dp,L1i,L2i,L3i,P1i,P2i,E1i,E2i,E3i,Ti,Ai,Vi,Ki,Di,L1s,L2s,L3s,P1s,P2s,E1s,E2s,E3s,Ts,As,Vs,Ks,Ds +UMLCN0001,L,"5,5'-(furan-2-ylmethylene)bis(2-methylfuran)",CC1=CC=C(O1)C(C2=CC=CO2)C3=CC=C(O3)C,C15H14O3,Cyclic Ethers,Aromatics,Kessler 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+UMLCN0027,L,Linolenyl alcohol ,CC/C=C\C/C=C\C/C=C\CCCCCCCCO,C18H32O,Alcohols,Olefins,NREL (2014),Other Ignition Delay 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+UMLCN0029,L,"3,7-dimethyl-1-octanol",CC(C)CCCC(C)CCO,C10H22O,Alcohols,,Marquardt 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+UMLCN0038,L,palmitoleyl alcohol,CCCCCC/C=C\CCCCCCCCO,C16H32O,Alcohols,Olefins,NREL (2014),Other Ignition Delay 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+UMLCN0055,L,2-methyl-2-butanol,CCC(C)(C)O,C5H12O,Alcohols,,Marquardt 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+UMLCN0118,L,cyclopentyl methyl ether,COC1CCCC1,C6H12O,Ethers,Cyclic,Marquardt 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+UMLCN0130,L,isobutyl oleate ,CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)C,C22H42O2,Esters,Olefins,NREL (2014),Other Ignition Delay 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+UMLCN0134,L,methyl hexanoate,CCCCCC(=O)OC,C7H14O2,Esters,,Marquardt 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+UMLCN0144,L,n-butyl octadecanoate,CCCCCCCCCCCCCCCCCC(=O)OCCCC,C22H44O2,Esters,,NREL (2014),Other Ignition Delay 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+UMLCN0156,L,butyl valerate,CCCCC(=O)OCCCC,C9H18O2,Esters,,Marquardt 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+UMLCN0160,L,diethylene glycol dimethyl ether,COCCOCCOC,C6H14O3,Ethers,,NREL 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+UMLCN0161,L,sec-butyl hexadecanoate,CCCCCCCCCCCCCCCC(=O)OC(C)CC,C20H40O2,Esters,,Creton (2011),Unknown,84.8,0,-3.9848,15.87863104,72.6973,63.47572,0,0,62,22,40,0,20,0,2,0,0,0,0,0,0,0,3437.860982,3657.529665,4377.22979,4223.358077,4056.87058,3698.21607,3302.271608,3063.230287,2866.473558,10146.46937,13120.95739,17601.41937,18751.48644,18059.45344,17008.84333,15795.8452,14729.50843,13722.71009,446.252312,450.53622,857.7422,1179.784916,1122.462448,1079.569392,1008.662,957.67438,894.78948,74.84892419,98.7599924,143.6789877,160.6402425,154.648897,146.8255663,138.066863,130.1087076,121.0871787,10303.49577,8867.230303,18449.23747,27147.81945,25726.3349,24802.17855,23290.67426,22365.67219,20886.71703,151.5555556,128.9166667,228.8888889,281.6666667,282.6666667,278.25,242.5,215.25,203,55.44937068,59.9595027,37.09516771,25.7521834,26.00558064,24.6547738,23.42036601,22.69059472,22.74979014,163.6527317,215.0976622,149.164571,114.338332,115.7657272,113.3922889,112.0272709,109.1074699,108.9103975,7.197617935,7.385839672,7.269001695,7.193810463,7.195272103,7.19712928,7.153631206,7.093884296,7.10150381,1.207240713,1.619016269,1.21761854,0.979513674,0.991339084,0.978837109,0.97919761,0.963768204,0.961009355,166.1854157,145.3644312,156.34947,165.5354844,164.9124032,165.347857,165.1820869,165.6716458,165.7675955,2.444444444,2.113387978,1.939736347,1.717479675,1.811965812,1.855,1.719858156,1.594444444,1.611111111,0.320423093,-0.173057513,0.059395279,-0.045304384,9.24E-04,0.006674019,-0.0139611,0.002180281,1.07E-04,1862.377088,-20.78518207,-398.1573431,28.78265201,-73.19339183,-190.5464508,-219.6943972,9.271724433,8.070932653,3034.768686,-155.3338566,-1156.022336,154.1776176,-80.88350191,-139.0093828,-212.5583773,7.095895134,6.935879777,2.293207742,0.058709544,0.983620104,-0.277426801,-0.242512512,-0.394491118,-0.313112832,-0.034124986,-0.043691088,13.4957881,-1.042035909,-5.811356628,0.826625218,-0.337946934,-0.151253042,-0.483259523,-0.027890794,-0.028262395,74.1277469,-6.24669302,-32.18954615,4.595468484,-1.90552783,-0.161891055,-1.928395,-0.274930125,-0.280908726,43.10394265,-0.241155047,13.39357151,-1.714013181,-0.600242803,-6.254162331,-6.827783559,-0.927939646,-1.146722164,0.005168114,-0.002837008,5.03E-04,-2.76E-04,5.92E-06,4.45E-05,-9.90E-05,1.62E-05,8.47E-07,30.03834012,-0.34074069,-3.374214772,0.175503976,-0.469188409,-1.270309672,-1.558116292,0.06867944,0.064055021,48.94788204,-2.546456665,-9.796799461,0.940107424,-0.518483987,-0.926729218,-1.507506222,0.052562186,0.055046665,0.036987222,9.62E-04,0.008335764,-0.001691627,-0.001554567,-0.002629941,-0.002220658,-2.53E-04,-3.47E-04,0.217674002,-0.017082556,-0.049248785,0.005040398,-0.002166327,-0.001008354,-0.003427373,-2.07E-04,-2.24E-04,1.195608821,-0.102404804,-0.272792764,0.028021149,-0.012214922,-0.001079274,-0.01367656,-0.002036519,-0.002229434,0.695224881,-0.003953361,0.113504843,-0.0104513,-0.00384771,-0.041694416,-0.048423997,-0.006873627,-0.00910097,-0.548944582,0.097395255,-0.053452038,0.001145931,0.008609225,-0.019158804,0.003124975,1.64E-04,-0.011343526,-0.112330267,0.005842666,-0.015619652,-0.042289609,-0.051870918,0.002286393,0.002132442,-0.052023838,-0.200147566,0.019206294,-0.010592572,-0.018932979,-0.030798191,0.00107384,0.001124597,0.026021191,0.225368742,-0.045735439,-0.04202985,-0.071104037,-0.060038529,-0.006834189,-0.009374986,-0.078477704,-0.226250193,0.023155717,-0.00995216,-0.004632403,-0.015745438,-9.49E-04,-0.001030462,-0.08565076,-0.228162221,0.02343672,-0.010216487,-9.03E-04,-0.011438992,-0.001703333,-0.001864685,-0.00568645,0.163263494,-0.015032977,-0.005534483,-0.059972559,-0.069652278,-0.009886912,-0.013090684,1.649624997,0.940311019,1.220795063,1.239798435,1.084012296,0.896846927,0.753389589,0.790140238,1.312933032,1.232992371,0.994146719,1.021536381,1.045543574,1.030105855,0.935355651,0.939224283,1.500681519,1.380222173,0.951219901,0.994624378,0.992440857,1.009343582,0.968527187,0.965879981,0.746123419,0.688624803,1.215665224,1.181850037,1.249715503,1.034468075,0.737754226,0.780437424,1.57520417,1.42661401,0.945268714,0.993479198,0.976652725,0.994068106,0.969938727,0.967014254,1.587485608,1.430970761,0.947314552,0.995893772,0.975494783,0.98963052,0.966962541,0.964622677,0.62768169,0.487385559,0.884370006,1.146434928,1.621564735,1.24037679,0.724189719,0.770301747,302.9571244,151.7285622,242.8774846,303.4116698,13.79143954,151.7285622,0.5,0.183713491,0.008350613,-3.727631265,213.32991,9.696814093,11.79824765,302.9820863,151.7403087,242.8927473,303.4352964,13.79251347,151.7403087,0.498531158,0.183573356,0.008344243,-3.729310043,213.4321245,9.701460203,11.7993015,325.2703258,162.2361684,256.8633611,324.5448813,14.75204006,162.2361684,-0.797988956,0.059222467,0.00269193,-6.21819947,219.9751325,9.998869659,11.86573191,303.0082847,151.7526371,242.908767,303.4600934,13.79364061,151.7526371,0.4969896,0.183426282,0.008337558,-3.73107334,213.5398023,9.70635465,11.80041113,349.2260106,173.530711,272.6697401,347.2582028,15.78446376,173.530711,-2.164588529,0.071441672,0.003247349,-5.805522677,210.5043205,9.568378203,11.76891359,305.573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+UMLCN0174,L,butyl linoleate,CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCC,C22H40O2,Esters,Olefins,NREL (2014),Other Ignition Delay 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+UMLCN0178,L,2-ethoxyethyl ether,CCOCCOCCOCC,C8H18O3,Ethers,,NREL (2014),Other Ignition Delay 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+UMLCN0188,L,propyl linoleate,CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCC,C21H38O2,Esters,Olefins,NREL (2014),Other Ignition Delay 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+UMLCN0196,L,dipropylene glycol monomethyl ether,CCC(O)OCCCOC,C7H16O3,Ethers,Alcohols,Marquardt 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+UMLCN0197,L,ethylene glycol vinyl ether,C=COCCO,C6H12O3,Ethers,Alcohols,Marquardt 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+UMLCN0198,L,propylene glycol monomethyl ether acetate,CC(COC)OC(=O)C,C6H12O3,Ethers,Esters,Marquardt 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+UMLCN0347,L,diethyl ether,CCOCC,C4H10O,Ethers,,NREL (2014),Other Ignition Delay 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+UMLCN0377,L,dimethyl malonate,COC(=O)CC(=O)OC,C5H8O4,Esters,,BioCompoundML 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+UMLCN0480,L,furfuryl ethyl ether,CCOCC1=CC=CO1,C7H10O2,Cyclic Ethers,Aromatics,NREL 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3,1.4267913 +UMLCN0481,L,ethyl tetrahydrofurfuryl ether,CCOCC1CCCO1,C7H14O2,Cyclic Ethers,Ethers,NREL 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diff --git a/databases/ysi_model_v2.0.csv b/databases/ysi_model_v2.0.csv new file mode 100644 index 0000000..b1e861c --- /dev/null +++ b/databases/ysi_model_v2.0.csv @@ -0,0 +1,423 @@ +"DATAID","ASSIGNMENT","STRING","STRING","STRING","STRING","STRING","STRING","TARGET","INPUT","INPUT","INPUT","INPUT","INPUT","INPUT","INPUT","INPUT","INPUT","INPUT","INPUT","INPUT","INPUT","INPUT","INPUT" +"DATAID","ASSIGNMENT","Compound Name","SMILES","Compound Group","Formula","CAS#","PubChem CID","Target","piPC5","piPC4","piPC3","TpiPC","piPC6","SpMax1_Bhm","SpMax1_Bhv","R_TpiPCTPC","SpMax1_Bhp","ETA_Eta_F","piPC8","SpMin1_Bhi","piPC7","ETA_Beta","MLFER_E" +"UMLYSI0001","L","1,2-diphenylbenzene","C1=CC=C(C=C1)C2=CC=CC=C2C3=CC=CC=C3","aromatic","C18H14","84-15-1","6766","1338.9","5.568344504","5.017279837","4.49980967","8.140898461","5.624017506","3.913291291","3.92061406","7.394396552","3.926085892","14.97442","6.315358002","1.945566351","6.042632834","23.5","2.4" 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CID,Target,nAcid,ALogP,ALogp2,AMR,apol,naAromAtom,nAromBond,nAtom,nHeavyAtom,nH,nB,nC,nN,nO,nS,nP,nF,nCl,nBr,nI,nX,ATS0m,ATS1m,ATS2m,ATS3m,ATS4m,ATS5m,ATS6m,ATS7m,ATS8m,ATS0v,ATS1v,ATS2v,ATS3v,ATS4v,ATS5v,ATS6v,ATS7v,ATS8v,ATS0e,ATS1e,ATS2e,ATS3e,ATS4e,ATS5e,ATS6e,ATS7e,ATS8e,ATS0p,ATS1p,ATS2p,ATS3p,ATS4p,ATS5p,ATS6p,ATS7p,ATS8p,ATS0i,ATS1i,ATS2i,ATS3i,ATS4i,ATS5i,ATS6i,ATS7i,ATS8i,ATS0s,ATS1s,ATS2s,ATS3s,ATS4s,ATS5s,ATS6s,ATS7s,ATS8s,AATS0m,AATS1m,AATS2m,AATS3m,AATS4m,AATS5m,AATS6m,AATS7m,AATS8m,AATS0v,AATS1v,AATS2v,AATS3v,AATS4v,AATS5v,AATS6v,AATS7v,AATS8v,AATS0e,AATS1e,AATS2e,AATS3e,AATS4e,AATS5e,AATS6e,AATS7e,AATS8e,AATS0p,AATS1p,AATS2p,AATS3p,AATS4p,AATS5p,AATS6p,AATS7p,AATS8p,AATS0i,AATS1i,AATS2i,AATS3i,AATS4i,AATS5i,AATS6i,AATS7i,AATS8i,AATS0s,AATS1s,AATS2s,AATS3s,AATS4s,AATS5s,AATS6s,AATS7s,AATS8s,ATSC0c,ATSC1c,ATSC2c,ATSC3c,ATSC4c,ATSC5c,ATSC6c,ATSC7c,ATSC8c,ATSC0m,ATSC1m,ATSC2m,ATSC3m,ATSC4m,ATSC5m,ATSC6m,ATSC7m,ATSC8m,ATSC0v,ATSC1v,ATSC2v,ATSC3v,ATSC4v,ATSC5v,ATSC6v,ATSC7v,ATSC8v,ATSC0e,ATSC1e,ATSC2e,ATSC3e,ATSC4e,ATSC5e,ATSC6e,ATSC7e,ATSC8e,ATSC0p,ATSC1p,ATSC2p,ATSC3p,ATSC4p,ATSC5p,ATSC6p,ATSC7p,ATSC8p,ATSC0i,ATSC1i,ATSC2i,ATSC3i,ATSC4i,ATSC5i,ATSC6i,ATSC7i,ATSC8i,ATSC0s,ATSC1s,ATSC2s,ATSC3s,ATSC4s,ATSC5s,ATSC6s,ATSC7s,ATSC8s,AATSC0c,AATSC1c,AATSC2c,AATSC3c,AATSC4c,AATSC5c,AATSC6c,AATSC7c,AATSC8c,AATSC0m,AATSC1m,AATSC2m,AATSC3m,AATSC4m,AATSC5m,AATSC6m,AATSC7m,AATSC8m,AATSC0v,AATSC1v,AATSC2v,AATSC3v,AATSC4v,AATSC5v,AATSC6v,AATSC7v,AATSC8v,AATSC0e,AATSC1e,AATSC2e,AATSC3e,AATSC4e,AATSC5e,AATSC6e,AATSC7e,AATSC8e,AATSC0p,AATSC1p,AATSC2p,AATSC3p,AATSC4p,AATSC5p,AATSC6p,AATSC7p,AATSC8p,AATSC0i,AATSC1i,AATSC2i,AATSC3i,AATSC4i,AATSC5i,AATSC6i,AATSC7i,AATSC8i,AATSC0s,AATSC1s,AATSC2s,AATSC3s,AATSC4s,AATSC5s,AATSC6s,AATSC7s,AATSC8s,MATS1c,MATS2c,MATS3c,MATS4c,MATS5c,MATS6c,MATS7c,MATS8c,MATS1m,MATS2m,MATS3m,MATS4m,MATS5m,MATS6m,MATS7m,MATS8m,MATS1v,MATS2v,MATS3v,MATS4v,MATS5v,MATS6v,MATS7v,MATS8v,MATS1e,MATS2e,MATS3e,MATS4e,MATS5e,MATS6e,MATS7e,MATS8e,MATS1p,MATS2p,MATS3p,MATS4p,MATS5p,MATS6p,MATS7p,MATS8p,MATS1i,MATS2i,MATS3i,MATS4i,MATS5i,MATS6i,MATS7i,MATS8i,MATS1s,MATS2s,MATS3s,MATS4s,MATS5s,MATS6s,MATS7s,MATS8s,GATS1c,GATS2c,GATS3c,GATS4c,GATS5c,GATS6c,GATS7c,GATS8c,GATS1m,GATS2m,GATS3m,GATS4m,GATS5m,GATS6m,GATS7m,GATS8m,GATS1v,GATS2v,GATS3v,GATS4v,GATS5v,GATS6v,GATS7v,GATS8v,GATS1e,GATS2e,GATS3e,GATS4e,GATS5e,GATS6e,GATS7e,GATS8e,GATS1p,GATS2p,GATS3p,GATS4p,GATS5p,GATS6p,GATS7p,GATS8p,GATS1i,GATS2i,GATS3i,GATS4i,GATS5i,GATS6i,GATS7i,GATS8i,GATS1s,GATS2s,GATS3s,GATS4s,GATS5s,GATS6s,GATS7s,GATS8s,SpAbs_DzZ,SpMax_DzZ,SpDiam_DzZ,SpAD_DzZ,SpMAD_DzZ,EE_DzZ,SM1_DzZ,VE1_DzZ,VE2_DzZ,VE3_DzZ,VR1_DzZ,VR2_DzZ,VR3_DzZ,SpAbs_Dzm,SpMax_Dzm,SpDiam_Dzm,SpAD_Dzm,SpMAD_Dzm,EE_Dzm,SM1_Dzm,VE1_Dzm,VE2_Dzm,VE3_Dzm,VR1_Dzm,VR2_Dzm,VR3_Dzm,SpAbs_Dzv,SpMax_Dzv,SpDiam_Dzv,SpAD_Dzv,SpMAD_Dzv,EE_Dzv,SM1_Dzv,VE1_Dzv,VE2_Dzv,VE3_Dzv,VR1_Dzv,VR2_Dzv,VR3_Dzv,SpAbs_Dze,SpMax_Dze,SpDiam_Dze,SpAD_Dze,SpMAD_Dze,EE_Dze,SM1_Dze,VE1_Dze,VE2_Dze,VE3_Dze,VR1_Dze,VR2_Dze,VR3_Dze,SpAbs_Dzp,SpMax_Dzp,SpDiam_Dzp,SpAD_Dzp,SpMAD_Dzp,EE_Dzp,SM1_Dzp,VE1_Dzp,VE2_Dzp,VE3_Dzp,VR1_Dzp,VR2_Dzp,VR3_Dzp,SpAbs_Dzi,SpMax_Dzi,SpDiam_Dzi,SpAD_Dzi,SpMAD_Dzi,EE_Dzi,SM1_Dzi,VE1_Dzi,VE2_Dzi,VE3_Dzi,VR1_Dzi,VR2_Dzi,VR3_Dzi,SpAbs_Dzs,SpMax_Dzs,SpDiam_Dzs,SpAD_Dzs,SpMAD_Dzs,EE_Dzs,SM1_Dzs,VE1_Dzs,VE2_Dzs,VE3_Dzs,VR1_Dzs,VR2_Dzs,VR3_Dzs,nBase,BCUTw-1l,BCUTw-1h,BCUTc-1l,BCUTc-1h,BCUTp-1l,BCUTp-1h,nBonds,nBonds2,nBondsS,nBondsS2,nBondsS3,nBondsD,nBondsD2,nBondsT,nBondsQ,nBondsM,bpol,SpMax1_Bhm,SpMax2_Bhm,SpMax3_Bhm,SpMax4_Bhm,SpMax5_Bhm,SpMax6_Bhm,SpMax7_Bhm,SpMax8_Bhm,SpMin1_Bhm,SpMin2_Bhm,SpMin3_Bhm,SpMin4_Bhm,SpMin5_Bhm,SpMin6_Bhm,SpMin7_Bhm,SpMin8_Bhm,SpMax1_Bhv,SpMax2_Bhv,SpMax3_Bhv,SpMax4_Bhv,SpMax5_Bhv,SpMax6_Bhv,SpMax7_Bhv,SpMax8_Bhv,SpMin1_Bhv,SpMin2_Bhv,SpMin3_Bhv,SpMin4_Bhv,SpMin5_Bhv,SpMin6_Bhv,SpMin7_Bhv,SpMin8_Bhv,SpMax1_Bhe,SpMax2_Bhe,SpMax3_Bhe,SpMax4_Bhe,SpMax5_Bhe,SpMax6_Bhe,SpMax7_Bhe,SpMax8_Bhe,SpMin1_Bhe,SpMin2_Bhe,SpMin3_Bhe,SpMin4_Bhe,SpMin5_Bhe,SpMin6_Bhe,SpMin7_Bhe,SpMin8_Bhe,SpMax1_Bhp,SpMax2_Bhp,SpMax3_Bhp,SpMax4_Bhp,SpMax5_Bhp,SpMax6_Bhp,SpMax7_Bhp,SpMax8_Bhp,SpMin1_Bhp,SpMin2_Bhp,SpMin3_Bhp,SpMin4_Bhp,SpMin5_Bhp,SpMin6_Bhp,SpMin7_Bhp,SpMin8_Bhp,SpMax1_Bhi,SpMax2_Bhi,SpMax3_Bhi,SpMax4_Bhi,SpMax5_Bhi,SpMax6_Bhi,SpMax7_Bhi,SpMax8_Bhi,SpMin1_Bhi,SpMin2_Bhi,SpMin3_Bhi,SpMin4_Bhi,SpMin5_Bhi,SpMin6_Bhi,SpMin7_Bhi,SpMin8_Bhi,SpMax1_Bhs,SpMax2_Bhs,SpMax3_Bhs,SpMax4_Bhs,SpMax5_Bhs,SpMax6_Bhs,SpMax7_Bhs,SpMax8_Bhs,SpMin1_Bhs,SpMin2_Bhs,SpMin3_Bhs,SpMin4_Bhs,SpMin5_Bhs,SpMin6_Bhs,SpMin7_Bhs,SpMin8_Bhs,C1SP1,C2SP1,C1SP2,C2SP2,C3SP2,C1SP3,C2SP3,C3SP3,C4SP3,SCH-3,SCH-4,SCH-5,SCH-6,SCH-7,VCH-3,VCH-4,VCH-5,VCH-6,VCH-7,SC-3,SC-4,SC-5,SC-6,VC-3,VC-4,VC-5,VC-6,SPC-4,SPC-5,SPC-6,VPC-4,VPC-5,VPC-6,SP-0,SP-1,SP-2,SP-3,SP-4,SP-5,SP-6,SP-7,ASP-0,ASP-1,ASP-2,ASP-3,ASP-4,ASP-5,ASP-6,ASP-7,VP-0,VP-1,VP-2,VP-3,VP-4,VP-5,VP-6,VP-7,AVP-0,AVP-1,AVP-2,AVP-3,AVP-4,AVP-5,AVP-6,AVP-7,Sv,Sse,Spe,Sare,Sp,Si,Mv,Mse,Mpe,Mare,Mp,Mi,CrippenLogP,CrippenMR,SpMax_Dt,SpDiam_Dt,SpAD_Dt,SpMAD_Dt,EE_Dt,VE1_Dt,VE2_Dt,VE3_Dt,VR1_Dt,VR2_Dt,VR3_Dt,ECCEN,nHBd,nwHBd,nHBa,nwHBa,nHBint2,nHBint3,nHBint4,nHBint5,nHBint6,nHBint7,nHBint8,nHBint9,nHBint10,nHsOH,nHdNH,nHsSH,nHsNH2,nHssNH,nHaaNH,nHsNH3p,nHssNH2p,nHsssNHp,nHtCH,nHdCH2,nHdsCH,nHaaCH,nHCHnX,nHCsats,nHCsatu,nHAvin,nHother,nHmisc,nsLi,nssBe,nssssBem,nsBH2,nssBH,nsssB,nssssBm,nsCH3,ndCH2,nssCH2,ntCH,ndsCH,naaCH,nsssCH,nddC,ntsC,ndssC,naasC,naaaC,nssssC,nsNH3p,nsNH2,nssNH2p,ndNH,nssNH,naaNH,ntN,nsssNHp,ndsN,naaN,nsssN,nddsN,naasN,nssssNp,nsOH,ndO,nssO,naaO,naOm,nsOm,nsF,nsSiH3,nssSiH2,nsssSiH,nssssSi,nsPH2,nssPH,nsssP,ndsssP,nddsP,nsssssP,nsSH,ndS,nssS,naaS,ndssS,nddssS,nssssssS,nSm,nsCl,nsGeH3,nssGeH2,nsssGeH,nssssGe,nsAsH2,nssAsH,nsssAs,ndsssAs,nddsAs,nsssssAs,nsSeH,ndSe,nssSe,naaSe,ndssSe,nssssssSe,nddssSe,nsBr,nsSnH3,nssSnH2,nsssSnH,nssssSn,nsI,nsPbH3,nssPbH2,nsssPbH,nssssPb,SHBd,SwHBd,SHBa,SwHBa,SHBint2,SHBint3,SHBint4,SHBint5,SHBint6,SHBint7,SHBint8,SHBint9,SHBint10,SHsOH,SHdNH,SHsSH,SHsNH2,SHssNH,SHaaNH,SHsNH3p,SHssNH2p,SHsssNHp,SHtCH,SHdCH2,SHdsCH,SHaaCH,SHCHnX,SHCsats,SHCsatu,SHAvin,SHother,SHmisc,SsLi,SssBe,SssssBem,SsBH2,SssBH,SsssB,SssssBm,SsCH3,SdCH2,SssCH2,StCH,SdsCH,SaaCH,SsssCH,SddC,StsC,SdssC,SaasC,SaaaC,SssssC,SsNH3p,SsNH2,SssNH2p,SdNH,SssNH,SaaNH,StN,SsssNHp,SdsN,SaaN,SsssN,SddsN,SaasN,SssssNp,SsOH,SdO,SssO,SaaO,SaOm,SsOm,SsF,SsSiH3,SssSiH2,SsssSiH,SssssSi,SsPH2,SssPH,SsssP,SdsssP,SddsP,SsssssP,SsSH,SdS,SssS,SaaS,SdssS,SddssS,SssssssS,SSm,SsCl,SsGeH3,SssGeH2,SsssGeH,SssssGe,SsAsH2,SssAsH,SsssAs,SdsssAs,SddsAs,SsssssAs,SsSeH,SdSe,SssSe,SaaSe,SdssSe,SssssssSe,SddssSe,SsBr,SsSnH3,SssSnH2,SsssSnH,SssssSn,SsI,SsPbH3,SssPbH2,SsssPbH,SssssPb,minHBd,minwHBd,minHBa,minwHBa,minHBint2,minHBint3,minHBint4,minHBint5,minHBint6,minHBint7,minHBint8,minHBint9,minHBint10,minHsOH,minHdNH,minHsSH,minHsNH2,minHssNH,minHaaNH,minHsNH3p,minHssNH2p,minHsssNHp,minHtCH,minHdCH2,minHdsCH,minHaaCH,minHCHnX,minHCsats,minHCsatu,minHAvin,minHother,minHmisc,minsLi,minssBe,minssssBem,minsBH2,minssBH,minsssB,minssssBm,minsCH3,mindCH2,minssCH2,mintCH,mindsCH,minaaCH,minsssCH,minddC,mintsC,mindssC,minaasC,minaaaC,minssssC,minsNH3p,minsNH2,minssNH2p,mindNH,minssNH,minaaNH,mintN,minsssNHp,mindsN,minaaN,minsssN,minddsN,minaasN,minssssNp,minsOH,mindO,minssO,minaaO,minaOm,minsOm,minsF,minsSiH3,minssSiH2,minsssSiH,minssssSi,minsPH2,minssPH,minsssP,mindsssP,minddsP,minsssssP,minsSH,mindS,minssS,minaaS,mindssS,minddssS,minssssssS,minSm,minsCl,minsGeH3,minssGeH2,minsssGeH,minssssGe,minsAsH2,minssAsH,minsssAs,mindsssAs,minddsAs,minsssssAs,minsSeH,mindSe,minssSe,minaaSe,mindssSe,minssssssSe,minddssSe,minsBr,minsSnH3,minssSnH2,minsssSnH,minssssSn,minsI,minsPbH3,minssPbH2,minsssPbH,minssssPb,maxHBd,maxwHBd,maxHBa,maxwHBa,maxHBint2,maxHBint3,maxHBint4,maxHBint5,maxHBint6,maxHBint7,maxHBint8,maxHBint9,maxHBint10,maxHsOH,maxHdNH,maxHsSH,maxHsNH2,maxHssNH,maxHaaNH,maxHsNH3p,maxHssNH2p,maxHsssNHp,maxHtCH,maxHdCH2,maxHdsCH,maxHaaCH,maxHCHnX,maxHCsats,maxHCsatu,maxHAvin,maxHother,maxHmisc,maxsLi,maxssBe,maxssssBem,maxsBH2,maxssBH,maxsssB,maxssssBm,maxsCH3,maxdCH2,maxssCH2,maxtCH,maxdsCH,maxaaCH,maxsssCH,maxddC,maxtsC,maxdssC,maxaasC,maxaaaC,maxssssC,maxsNH3p,maxsNH2,maxssNH2p,maxdNH,maxssNH,maxaaNH,maxtN,maxsssNHp,maxdsN,maxaaN,maxsssN,maxddsN,maxaasN,maxssssNp,maxsOH,maxdO,maxssO,maxaaO,maxaOm,maxsOm,maxsF,maxsSiH3,maxssSiH2,maxsssSiH,maxssssSi,maxsPH2,maxssPH,maxsssP,maxdsssP,maxddsP,maxsssssP,maxsSH,maxdS,maxssS,maxaaS,maxdssS,maxddssS,maxssssssS,maxSm,maxsCl,maxsGeH3,maxssGeH2,maxsssGeH,maxssssGe,maxsAsH2,maxssAsH,maxsssAs,maxdsssAs,maxddsAs,maxsssssAs,maxsSeH,maxdSe,maxssSe,maxaaSe,maxdssSe,maxssssssSe,maxddssSe,maxsBr,maxsSnH3,maxssSnH2,maxsssSnH,maxssssSn,maxsI,maxsPbH3,maxssPbH2,maxsssPbH,maxssssPb,sumI,meanI,hmax,gmax,hmin,gmin,LipoaffinityIndex,MAXDN,MAXDP,DELS,MAXDN2,MAXDP2,DELS2,ETA_Alpha,ETA_AlphaP,ETA_dAlpha_A,ETA_dAlpha_B,ETA_Epsilon_1,ETA_Epsilon_2,ETA_Epsilon_3,ETA_Epsilon_4,ETA_Epsilon_5,ETA_dEpsilon_A,ETA_dEpsilon_B,ETA_dEpsilon_C,ETA_dEpsilon_D,ETA_Psi_1,ETA_dPsi_A,ETA_dPsi_B,ETA_Shape_P,ETA_Shape_Y,ETA_Shape_X,ETA_Beta,ETA_BetaP,ETA_Beta_s,ETA_BetaP_s,ETA_Beta_ns,ETA_BetaP_ns,ETA_dBeta,ETA_dBetaP,ETA_Beta_ns_d,ETA_BetaP_ns_d,ETA_Eta,ETA_EtaP,ETA_Eta_R,ETA_Eta_F,ETA_EtaP_F,ETA_Eta_L,ETA_EtaP_L,ETA_Eta_R_L,ETA_Eta_F_L,ETA_EtaP_F_L,ETA_Eta_B,ETA_EtaP_B,ETA_Eta_B_RC,ETA_EtaP_B_RC,FMF,fragC,nHBAcc,nHBAcc2,nHBAcc3,nHBAcc_Lipinski,nHBDon,nHBDon_Lipinski,HybRatio,IC0,IC1,IC2,IC3,IC4,IC5,TIC0,TIC1,TIC2,TIC3,TIC4,TIC5,SIC0,SIC1,SIC2,SIC3,SIC4,SIC5,CIC0,CIC1,CIC2,CIC3,CIC4,CIC5,BIC0,BIC1,BIC2,BIC3,BIC4,BIC5,MIC0,MIC1,MIC2,MIC3,MIC4,MIC5,ZMIC0,ZMIC1,ZMIC2,ZMIC3,ZMIC4,ZMIC5,Kier1,Kier2,Kier3,nAtomLC,nAtomP,nAtomLAC,MLogP,McGowan_Volume,MDEC-11,MDEC-12,MDEC-13,MDEC-14,MDEC-22,MDEC-23,MDEC-24,MDEC-33,MDEC-34,MDEC-44,MDEO-11,MDEO-12,MDEO-22,MDEN-11,MDEN-12,MDEN-13,MDEN-22,MDEN-23,MDEN-33,MLFER_A,MLFER_BH,MLFER_BO,MLFER_S,MLFER_E,MLFER_L,MPC2,MPC3,MPC4,MPC5,MPC6,MPC7,MPC8,MPC9,MPC10,TPC,piPC1,piPC2,piPC3,piPC4,piPC5,piPC6,piPC7,piPC8,piPC9,piPC10,TpiPC,R_TpiPCTPC,PetitjeanNumber,nRing,n3Ring,n4Ring,n5Ring,n6Ring,n7Ring,n8Ring,n9Ring,n10Ring,n11Ring,n12Ring,nG12Ring,nFRing,nF4Ring,nF5Ring,nF6Ring,nF7Ring,nF8Ring,nF9Ring,nF10Ring,nF11Ring,nF12Ring,nFG12Ring,nTRing,nT4Ring,nT5Ring,nT6Ring,nT7Ring,nT8Ring,nT9Ring,nT10Ring,nT11Ring,nT12Ring,nTG12Ring,nHeteroRing,n3HeteroRing,n4HeteroRing,n5HeteroRing,n6HeteroRing,n7HeteroRing,n8HeteroRing,n9HeteroRing,n10HeteroRing,n11HeteroRing,n12HeteroRing,nG12HeteroRing,nFHeteroRing,nF4HeteroRing,nF5HeteroRing,nF6HeteroRing,nF7HeteroRing,nF8HeteroRing,nF9HeteroRing,nF10HeteroRing,nF11HeteroRing,nF12HeteroRing,nFG12HeteroRing,nTHeteroRing,nT4HeteroRing,nT5HeteroRing,nT6HeteroRing,nT7HeteroRing,nT8HeteroRing,nT9HeteroRing,nT10HeteroRing,nT11HeteroRing,nT12HeteroRing,nTG12HeteroRing,nRotB,RotBFrac,nRotBt,RotBtFrac,LipinskiFailures,topoRadius,topoDiameter,topoShape,GGI1,GGI2,GGI3,GGI4,GGI5,GGI6,GGI7,GGI8,GGI9,GGI10,JGI1,JGI2,JGI3,JGI4,JGI5,JGI6,JGI7,JGI8,JGI9,JGI10,JGT,SpMax_D,SpDiam_D,SpAD_D,SpMAD_D,EE_D,VE1_D,VE2_D,VE3_D,VR1_D,VR2_D,VR3_D,TopoPSA,VABC,VAdjMat,MWC2,MWC3,MWC4,MWC5,MWC6,MWC7,MWC8,MWC9,MWC10,TWC,SRW2,SRW3,SRW4,SRW5,SRW6,SRW7,SRW8,SRW9,SRW10,TSRW,MW,AMW,WTPT-1,WTPT-2,WTPT-3,WTPT-4,WTPT-5,WPATH,WPOL,XLogP,Zagreb,TDB1u,TDB2u,TDB3u,TDB4u,TDB5u,TDB6u,TDB7u,TDB8u,TDB9u,TDB10u,TDB1m,TDB2m,TDB3m,TDB4m,TDB5m,TDB6m,TDB7m,TDB8m,TDB9m,TDB10m,TDB1v,TDB2v,TDB3v,TDB4v,TDB5v,TDB6v,TDB7v,TDB8v,TDB9v,TDB10v,TDB1e,TDB2e,TDB3e,TDB4e,TDB5e,TDB6e,TDB7e,TDB8e,TDB9e,TDB10e,TDB1p,TDB2p,TDB3p,TDB4p,TDB5p,TDB6p,TDB7p,TDB8p,TDB9p,TDB10p,TDB1i,TDB2i,TDB3i,TDB4i,TDB5i,TDB6i,TDB7i,TDB8i,TDB9i,TDB10i,TDB1s,TDB2s,TDB3s,TDB4s,TDB5s,TDB6s,TDB7s,TDB8s,TDB9s,TDB10s,TDB1r,TDB2r,TDB3r,TDB4r,TDB5r,TDB6r,TDB7r,TDB8r,TDB9r,TDB10r,PPSA-1,PPSA-2,PPSA-3,PNSA-1,PNSA-2,PNSA-3,DPSA-1,DPSA-2,DPSA-3,FPSA-1,FPSA-2,FPSA-3,FNSA-1,FNSA-2,FNSA-3,WPSA-1,WPSA-2,WPSA-3,WNSA-1,WNSA-2,WNSA-3,RPCG,RNCG,RPCS,RNCS,THSA,TPSA,RHSA,RPSA,GRAV-1,GRAV-2,GRAV-3,GRAVH-1,GRAVH-2,GRAVH-3,GRAV-4,GRAV-5,GRAV-6,LOBMAX,LOBMIN,MOMI-X,MOMI-Y,MOMI-Z,MOMI-XY,MOMI-XZ,MOMI-YZ,MOMI-R,geomRadius,geomDiameter,geomShape,RDF10u,RDF15u,RDF20u,RDF25u,RDF30u,RDF35u,RDF40u,RDF45u,RDF50u,RDF55u,RDF60u,RDF65u,RDF70u,RDF75u,RDF80u,RDF85u,RDF90u,RDF95u,RDF100u,RDF105u,RDF110u,RDF115u,RDF120u,RDF125u,RDF130u,RDF135u,RDF140u,RDF145u,RDF150u,RDF155u,RDF10m,RDF15m,RDF20m,RDF25m,RDF30m,RDF35m,RDF40m,RDF45m,RDF50m,RDF55m,RDF60m,RDF65m,RDF70m,RDF75m,RDF80m,RDF85m,RDF90m,RDF95m,RDF100m,RDF105m,RDF110m,RDF115m,RDF120m,RDF125m,RDF130m,RDF135m,RDF140m,RDF145m,RDF150m,RDF155m,RDF10v,RDF15v,RDF20v,RDF25v,RDF30v,RDF35v,RDF40v,RDF45v,RDF50v,RDF55v,RDF60v,RDF65v,RDF70v,RDF75v,RDF80v,RDF85v,RDF90v,RDF95v,RDF100v,RDF105v,RDF110v,RDF115v,RDF120v,RDF125v,RDF130v,RDF135v,RDF140v,RDF145v,RDF150v,RDF155v,RDF10e,RDF15e,RDF20e,RDF25e,RDF30e,RDF35e,RDF40e,RDF45e,RDF50e,RDF55e,RDF60e,RDF65e,RDF70e,RDF75e,RDF80e,RDF85e,RDF90e,RDF95e,RDF100e,RDF105e,RDF110e,RDF115e,RDF120e,RDF125e,RDF130e,RDF135e,RDF140e,RDF145e,RDF150e,RDF155e,RDF10p,RDF15p,RDF20p,RDF25p,RDF30p,RDF35p,RDF40p,RDF45p,RDF50p,RDF55p,RDF60p,RDF65p,RDF70p,RDF75p,RDF80p,RDF85p,RDF90p,RDF95p,RDF100p,RDF105p,RDF110p,RDF115p,RDF120p,RDF125p,RDF130p,RDF135p,RDF140p,RDF145p,RDF150p,RDF155p,RDF10i,RDF15i,RDF20i,RDF25i,RDF30i,RDF35i,RDF40i,RDF45i,RDF50i,RDF55i,RDF60i,RDF65i,RDF70i,RDF75i,RDF80i,RDF85i,RDF90i,RDF95i,RDF100i,RDF105i,RDF110i,RDF115i,RDF120i,RDF125i,RDF130i,RDF135i,RDF140i,RDF145i,RDF150i,RDF155i,RDF10s,RDF15s,RDF20s,RDF25s,RDF30s,RDF35s,RDF40s,RDF45s,RDF50s,RDF55s,RDF60s,RDF65s,RDF70s,RDF75s,RDF80s,RDF85s,RDF90s,RDF95s,RDF100s,RDF105s,RDF110s,RDF115s,RDF120s,RDF125s,RDF130s,RDF135s,RDF140s,RDF145s,RDF150s,RDF155s,L1u,L2u,L3u,P1u,P2u,E1u,E2u,E3u,Tu,Au,Vu,Ku,Du,L1m,L2m,L3m,P1m,P2m,E1m,E2m,E3m,Tm,Am,Vm,Km,Dm,L1v,L2v,L3v,P1v,P2v,E1v,E2v,E3v,Tv,Av,Vv,Kv,Dv,L1e,L2e,L3e,P1e,P2e,E1e,E2e,E3e,Te,Ae,Ve,Ke,De,L1p,L2p,L3p,P1p,P2p,E1p,E2p,E3p,Tp,Ap,Vp,Kp,Dp,L1i,L2i,L3i,P1i,P2i,E1i,E2i,E3i,Ti,Ai,Vi,Ki,Di,L1s,L2s,L3s,P1s,P2s,E1s,E2s,E3s,Ts,As,Vs,Ks,Ds 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+UMLYSI0118,L,methylcyclopentadiene 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+UMLYSI0172,L,ethylcyclopentane,CCC1CCCC1,cyclic 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+UMLYSI0185,L,sec-butyl ether,CCC(C)OC(C)CC,saturated 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+UMLYSI0207,L,2-butylhexanal,CCCCC(CCCC)C=O,saturated 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+UMLYSI0240,L,methyl-2-methyl-2-pentenoate,CCC=C(C)C(=O)OC,unsaturated 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+UMLYSI0242,L,2-methyl-2-hexanol,CCCCC(C)(C)O,saturated 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+UMLYSI0251,L,tert-butyl propionate,CCC(=O)OC(C)(C)C,saturated 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+UMLYSI0252,L,3-ethyl-3-pentanol,CCC(CC)(CC)O,saturated 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+UMLYSI0255,L,ethyl-3-methyl-2-butenoate,CCOC(=O)C=C(C)C,unsaturated 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+UMLYSI0259,L,methyl octanoate,CCCCCCCC(=O)OC,saturated 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+UMLYSI0270,L,tert-butyl ethyl ether,CCOC(C)(C)C,saturated 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+UMLYSI0272,L,3-methyl-2-pentanol,CCC(C)C(C)O,saturated 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+UMLYSI0275,L,propyl-2-methyl-2-propenoate,C=C(C)C(=O)OCCC,unsaturated 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+UMLYSI0277,L,ethyl isopentanoate,CCOC(=O)CC(C)C,saturated 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+UMLYSI0280,L,2-methyl-2-pentanol,CCCC(C)(C)O,saturated 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+UMLYSI0281,L,3-methyl-1-pentanol,CCC(C)CCO,saturated 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+UMLYSI0283,L,butyl acetate,CCCCOC(=O)C,saturated 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+UMLYSI0288,L,2-methyl-1-pentanol,CCCC(C)CO,saturated 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+UMLYSI0290,L,4-methyl-1-pentanol,CC(C)CCCO,saturated 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+UMLYSI0291,L,sec-butyl acetate,CCC(C)OC(=O)C,saturated 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+UMLYSI0297,L,ethyl-2-methyl-2-butenoate,CCOC(=O)C(=CC)C,unsaturated 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+UMLYSI0301,L,3-methyl-2-butanol,CC(C)C(C)O,saturated 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+UMLYSI0304,L,2-methyl-2-butanol,CCC(C)(C)O,saturated 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+UMLYSI0305,L,4-methyl-2-pentanone,CC(C)CC(=O)C,saturated 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+UMLYSI0306,L,tert-butyl acetate,CC(=O)OC(C)(C)C,saturated 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+UMLYSI0307,L,methyl heptanoate,CCCCCCC(=O)OC,saturated 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1291,0.605289163,0.491250529,0.371130545,10.19754233,15.28411473,31.56783211,0.747324001,1.467670238 +UMLYSI0313,L,methyl tert-butyl ether,CC(C)(C)OC,saturated 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+UMLYSI0323,L,tert-butyl formate,CC(C)(C)OC=O,saturated 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+UMLYSI0325,L,"2,2-dimethylbutyric acid",CCC(C)(C)C(=O)O,saturated 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+UMLYSI0327,L,ethyl 2-methylbutyrate,CCC(C)C(=O)OCC,saturated 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+UMLYSI0329,L,methyl-2-methyl-2-propenoate,C=C(C)C(=O)OC,unsaturated 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+UMLYSI0332,L,methyl sec-butyl ether,CCC(C)OC,saturated 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+UMLYSI0334,L,methyl isopentanoate,CC(C)CC(=O)OC,saturated 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+UMLYSI0335,L,ethyl pentanoate,CCCCC(=O)OCC,saturated 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+UMLYSI0338,L,2-methylpentanal,CCCC(C)C=O,saturated 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+UMLYSI0343,L,methyl hexanoate,CCCCCC(=O)OC,saturated 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+UMLYSI0348,L,2-ethylbutyric acid,CCC(CC)C(=O)O,saturated 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+UMLYSI0355,L,ethyl-2-methyl-2-propenoate,C=C(C)C(=O)OCC,unsaturated 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+UMLYSI0358,L,methyl 2-methylbutyrate,CCC(C)C(=O)OC,saturated 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+UMLYSI0363,L,methyl butyl ether,CCCCOC,saturated 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+UMLYSI0366,L,methyl pentanoate,CCCCC(=O)OC,saturated 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+UMLYSI0367,L,methyl isobutyrate,CC(C)C(=O)OC,saturated 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+UMLYSI0382,L,methyl-2-propenoate,C=CC(=O)OC,unsaturated 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+UMLYSI0390,L,methyl propyl ether,CCCOC,saturated 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+UMLYSI0408,L,ethyl acetate,CCOC(=O)C,saturated 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diff --git a/docs/Makefile b/docs/Makefile new file mode 100644 index 0000000..298ea9e --- /dev/null +++ b/docs/Makefile @@ -0,0 +1,19 @@ +# Minimal makefile for Sphinx documentation +# + +# You can set these variables from the command line. +SPHINXOPTS = +SPHINXBUILD = sphinx-build +SOURCEDIR = . +BUILDDIR = _build + +# Put it first so that "make" without argument is like "make help". +help: + @$(SPHINXBUILD) -M help "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) + +.PHONY: help Makefile + +# Catch-all target: route all unknown targets to Sphinx using the new +# "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS). +%: Makefile + @$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) \ No newline at end of file diff --git a/docs/conf.py b/docs/conf.py new file mode 100644 index 0000000..bb0d42d --- /dev/null +++ b/docs/conf.py @@ -0,0 +1,202 @@ +# -*- coding: utf-8 -*- +# +# Configuration file for the Sphinx documentation builder. +# +# This file does only contain a selection of the most common options. For a +# full list see the documentation: +# http://www.sphinx-doc.org/en/master/config + +# -- Path setup -------------------------------------------------------------- + +# If extensions (or modules to document with autodoc) are in another directory, +# add these directories to sys.path here. If the directory is relative to the +# documentation root, use os.path.abspath to make it absolute, like shown here. +# +# import os +# import sys +# sys.path.insert(0, os.path.abspath('.')) + +from recommonmark.parser import CommonMarkParser + +source_parsers = { + '.md': CommonMarkParser +} + + +# -- Project information ----------------------------------------------------- + +project = 'ECNet' +copyright = '2019, UML ECRL' +author = 'Travis Kessler' + +# The short X.Y version +version = '' +# The full version, including alpha/beta/rc tags +release = '3.0.0' + + +# -- General configuration --------------------------------------------------- + +# If your documentation needs a minimal Sphinx version, state it here. +# +# needs_sphinx = '1.0' + +# Add any Sphinx extension module names here, as strings. They can be +# extensions coming with Sphinx (named 'sphinx.ext.*') or your custom +# ones. +extensions = [ + 'sphinx.ext.autodoc', + 'sphinx.ext.doctest', + 'sphinx.ext.coverage', + 'sphinx.ext.viewcode' +] + +# Add any paths that contain templates here, relative to this directory. +templates_path = ['_templates'] + +# The suffix(es) of source filenames. +# You can specify multiple suffix as a list of string: +# +source_suffix = ['.rst', '.md'] +# source_suffix = '.rst' + +# The master toctree document. +master_doc = 'index' + +# The language for content autogenerated by Sphinx. Refer to documentation +# for a list of supported languages. +# +# This is also used if you do content translation via gettext catalogs. +# Usually you set "language" from the command line for these cases. +language = None + +# List of patterns, relative to source directory, that match files and +# directories to ignore when looking for source files. +# This pattern also affects html_static_path and html_extra_path. +exclude_patterns = ['_build', 'Thumbs.db', '.DS_Store'] + +# The name of the Pygments (syntax highlighting) style to use. +pygments_style = None + + +# -- Options for HTML output ------------------------------------------------- + +# The theme to use for HTML and HTML Help pages. See the documentation for +# a list of builtin themes. +# +# html_theme = 'alabaster' +html_theme = "sphinx_rtd_theme" +html_theme_path = ["_themes", ] +html_logo = 'img/ecrl_full.png' +html_theme_options = { + 'canonical_url': '', + 'logo_only': False, + 'display_version': True, + 'prev_next_buttons_location': 'bottom', + 'style_external_links': False, + 'style_nav_header_background': 'white', + 'collapse_navigation': False, + 'sticky_navigation': True, + 'navigation_depth': 4, + 'includehidden': True, + 'titles_only': False +} + +# Theme options are theme-specific and customize the look and feel of a theme +# further. For a list of options available for each theme, see the +# documentation. +# +# html_theme_options = {} + +# Add any paths that contain custom static files (such as style sheets) here, +# relative to this directory. They are copied after the builtin static files, +# so a file named "default.css" will overwrite the builtin "default.css". +# html_static_path = ['_static'] + +# Custom sidebar templates, must be a dictionary that maps document names +# to template names. +# +# The default sidebars (for documents that don't match any pattern) are +# defined by theme itself. Builtin themes are using these templates by +# default: ``['localtoc.html', 'relations.html', 'sourcelink.html', +# 'searchbox.html']``. +# +# html_sidebars = {} + + +# -- Options for HTMLHelp output --------------------------------------------- + +# Output file base name for HTML help builder. +htmlhelp_basename = 'ECNetdoc' + + +# -- Options for LaTeX output ------------------------------------------------ + +latex_elements = { + # The paper size ('letterpaper' or 'a4paper'). + # + # 'papersize': 'letterpaper', + + # The font size ('10pt', '11pt' or '12pt'). + # + # 'pointsize': '10pt', + + # Additional stuff for the LaTeX preamble. + # + # 'preamble': '', + + # Latex figure (float) alignment + # + # 'figure_align': 'htbp', +} + +# Grouping the document tree into LaTeX files. List of tuples +# (source start file, target name, title, +# author, documentclass [howto, manual, or own class]). +latex_documents = [ + (master_doc, 'ECNet.tex', 'ECNet Documentation', + 'Travis Kessler', 'manual'), +] + + +# -- Options for manual page output ------------------------------------------ + +# One entry per manual page. List of tuples +# (source start file, name, description, authors, manual section). +man_pages = [ + (master_doc, 'ecnet', 'ECNet Documentation', + [author], 1) +] + + +# -- Options for Texinfo output ---------------------------------------------- + +# Grouping the document tree into Texinfo files. List of tuples +# (source start file, target name, title, author, +# dir menu entry, description, category) +texinfo_documents = [ + (master_doc, 'ECNet', 'ECNet Documentation', + author, 'ECNet', 'One line description of project.', + 'Miscellaneous'), +] + + +# -- Options for Epub output ------------------------------------------------- + +# Bibliographic Dublin Core info. +epub_title = project + +# The unique identifier of the text. This can be a ISBN number +# or the project homepage. +# +# epub_identifier = '' + +# A unique identification for the text. +# +# epub_uid = '' + +# A list of files that should not be packed into the epub file. +epub_exclude_files = ['search.html'] + + +# -- Extension configuration ------------------------------------------------- diff --git a/docs/img/ecrl_full.png b/docs/img/ecrl_full.png new file mode 100644 index 0000000..782d970 Binary files /dev/null and b/docs/img/ecrl_full.png differ diff --git a/docs/img/workflow_diagram.png b/docs/img/workflow_diagram.png index 2ff462a..b7cc21c 100644 Binary files a/docs/img/workflow_diagram.png and b/docs/img/workflow_diagram.png differ diff --git a/docs/index.rst b/docs/index.rst new file mode 100644 index 0000000..6eff4e3 --- /dev/null +++ b/docs/index.rst @@ -0,0 +1,10 @@ +ECNet Documentation +================================= + +.. toctree:: + :maxdepth: 2 + :caption: Navigation + + usage/installation + usage/quickstart + usage/tools diff --git a/docs/make.bat b/docs/make.bat new file mode 100644 index 0000000..7893348 --- /dev/null +++ b/docs/make.bat @@ -0,0 +1,35 @@ +@ECHO OFF + +pushd %~dp0 + +REM Command file for Sphinx documentation + +if "%SPHINXBUILD%" == "" ( + set SPHINXBUILD=sphinx-build +) +set SOURCEDIR=. +set BUILDDIR=_build + +if "%1" == "" goto help + +%SPHINXBUILD% >NUL 2>NUL +if errorlevel 9009 ( + echo. + echo.The 'sphinx-build' command was not found. Make sure you have Sphinx + echo.installed, then set the SPHINXBUILD environment variable to point + echo.to the full path of the 'sphinx-build' executable. Alternatively you + echo.may add the Sphinx directory to PATH. + echo. + echo.If you don't have Sphinx installed, grab it from + echo.http://sphinx-doc.org/ + exit /b 1 +) + +%SPHINXBUILD% -M %1 %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% +goto end + +:help +%SPHINXBUILD% -M help %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% + +:end +popd diff --git a/docs/tutorials/Getting Started/Getting Started with Predicting Fuel Properties.pdf b/docs/tutorials/Getting Started/Getting Started with Predicting Fuel Properties.pdf index 43cdc90..3783e67 100644 Binary files a/docs/tutorials/Getting Started/Getting Started with Predicting Fuel Properties.pdf and b/docs/tutorials/Getting Started/Getting Started with Predicting Fuel Properties.pdf differ diff --git a/docs/tutorials/Getting Started/kv_model_v1.0_full.csv b/docs/tutorials/Getting Started/kv_model_v1.0_full.csv index 351ce41..847c30c 100644 --- a/docs/tutorials/Getting Started/kv_model_v1.0_full.csv +++ b/docs/tutorials/Getting Started/kv_model_v1.0_full.csv @@ -110,7 +110,7 @@ UMLKV0107,L,1-TETRADECENE,C14H28,Olefin (alkene) with single C=C double bond,Ole UMLKV0108,L,1-HEXADECENE,C16H32,Olefin (alkene) with single C=C double bond,Olefins,629-73-2,12395,CCCCCCCCCCCCCCC=C,2.7227,2.16,0.95,0.63,-6.15,-2.43,0,0.87,0,0,0,0.02,0,0,0,0,-0.25,0,0,0,3.84,0.02,0,0.57,0.72,0,0,0,0.4,-6.16,0.37,0,0.95,9.79,0,3.93,0,0,0,139.29,-27.33,91.55,0,327.93,2,0.08,0,0,1.48,6.19,0,0,0,0,1.89,139.29,0.43,0,0.96,0,114.66,13,0,648.18,0,0,3.63,0.94,177.08,12.77,35.98,59.32,5.49,1.37,0,1.08,0,8.26,0,0,1.5,1.21,0.31,0.79,0,3.75,1.44,0,0,0,0,0,3.45,572.85,0,0,0,19.84,0,0.06,20.21,0,0,0,0.38,39.37,158.88,0,0.79,500.2,0.95,0,12.66,0,20.43,0,0,0,87.36,0,7.14,0,6.98,0,0,213.28,0,5.18,8.09,0,0,6.97,7.35,1.47,1,0.94,0,0,-0.01,3.31,0.95,0,-1.99,4.67,0,-6.16,1,0.08,16,0.92,-50.03,0,0,0,0,2.32,16,1080.29,0.3,0.02,0,161.89,0,2.28,1.48,51.42,0,0.57,0,338,7.18,11.64,165.76,80.18,1.79,2.26,3.06,1.53,0,0.51,0,0,0,0,0,165.33,335.64,2.14,-0.01,1.42,-0.01,0,0,0,0.94,-12.51,0,1,0,2.2,0,120.75,0.59,2.38,7.72,0.55,0,0.94,0,0.04,0,0,0,46,144.72,0.95,66.77,174.73,68.38,8.5,0.47,0,1.6,0,4.88,0,0,0,0,114.83,0,0,0,12.98,0,165.5,0,0,5.96,2.14,0,174.73,0.37,0,0.29,0,15.48,7.17,0,63.2,3.22,1,1.18,2.52,55.44,0.1,0,6.73,0,3.78,14.5,0.84,0.01,26.67,0,3.24,7.59,0,0,-1125.64,1,2.97,0,0,836.84,0,0,0,0.2,11.9,0,3.47,0,108.14,0,6.95,20.15,8.94,0,1.89,1.72,1194.14,0,0,0.65,19.41,7.52,0,0.2,0,1.27,1.47,0,0,18360.34,140.13,460.75,0.97,112.3,0,0,0,0,0,0.6,27.27,0,15,5.11,166.54,107.25,0,7.11,0,0,0,1.56,0,0,28.78,0.02,0,139.29,0,0,0,1.55,0.09,7569.19,0.95,0,49.3,0,1.14,5.12,0.02,0,13,0,0,0,8.19,20,7.18,0,174.73,0,0.94,0,0,-2.13,0,0,35.61,0,3.18,0.96,0.98,0.35,-0.41,0,0.53,1.64,0.46,0,2.83,5.7,0,0.02,1.43,1.93,0,0,2.47,0,30.83,0,0,0,0,1806.13,0,2.77,10.92,0,0,0,4.97,1.44,0,0.37,-26.9,9768.8,4.98,0.06,0,146.97,0,13.24,0,0,1.48,0.02,-0.22,1.34,4.47,2.42,0.14,-0.04,0,0,88.54,105.04,2.04,14,7.18,0,16881.38,0.92,0,0.02,0,0,10.81,0,17.47,35.46,-0.01,0,-0.06,76.52,0.96,0.04,0,1.44,0.99,3.01,0,0,0,139.29,0,3.1,6,0,0,0,0,0.02,7534.73,0,36.07,12,0.06,0.96,224.25,0.9,0,0,0,0,75.62,13.22,0,0,0,0,0,0,1.13,0.87,10.79,8.43,2220.88,7.03,0,0,0,2612.36,0,3.69,0,0.54,0,10.92,1.61,0,0,0.94,0.98,0,3.48,0.27,0.03,145.25,58,1.86,2.37,13.23,1.69,0,0,0.95,0.1,0,0.3,0,43.05,1.66,3.3,3.04,87.36,8,1.34,0,1.45,0,-0.03,21.45,0.03,0,0,1.4,1.22,0,0,0.07,1.96,0.16,-5.03,0,0,16,0.58,0.02,-0.04,0,0,0.95,0.01,0,1.88,15.78,0.38,1291.37,87.36,0.02,2.97,3.55,13733.83,0,0.29,-0.31,0,0,3.51,0,1.62,0,0.94,2.67,0,105.26,6.97,0,42.23,0,0,0,0,3.5,0,0,0,0,16,0,0.88,9.82,20.14,0,0,19.65,7770.95,1.65,0,0,18.83,39.74,0,0,0,11.48,2.56,0,0.04,0,0,0.58,0,4.73,2.73,0,0,0,46.11,48.08,0,10.92,10.02,0,95.5,7946.07,140.58,0,0,0.29,17.66,4.08,46.51,6.84,0.89,0.9,0,145.25,71.58,1.42,4.36,6.52,0.18,0,0.01,6.97,46.16,450.59,0,0,0.18,0,0,1.44,0,0.02,0.75,0,8.58,0,0.95,0.19,0,0.01,0.22,25.63,34.88,34.26,2.48,3.58,34.92,1.01,712.21,0.98,0.02,0,2.3,0,114.83,2751.29,0,0,0,8.06,0,0.72,0,0.77,0,13.23,34.45,18.8,0,15.9,0,1.21,2.24,0,0,-2.44,1.42,0,0,2.62,88.54,0,0,13.22,0,0,104.31,2.18,0.14,7.65,0,0.7,0.94,0,46.45,4.62,9.4,8,-0.01,0,0,10.96,0,3.48,0,24.67,28.5,20948.41,0.66,0,0,0.96,14,0,0,0,0.3,14,0.01,0.73,-0.15,6.97,0,0.2,0,2,0.29,4.64,0,0.1,114.83,0,17.51,0.5,15402.43,0,0,2.27,1.51,0,0.37,0,0,0,88.54,7.18,7.32,0,0.55,13,7.59,0,0,0,5.04,1.04,1.21,33.99,0.43,6.97,0,3.75,2,0,0.93,0.24,0.75,0,3.43,-0.04,10.92,0,114.83,1.44,7.91,5.4,0,0,46.83,0,0,0,97.7,3.26,0,7.59,2.64,0,0,0,0,8.99,0.35,-0.01,3.38,142.95,0,38.19,0,0,0,3.24,7.59,0,2.28,368.45,-0.3,1579.04,0,0.87,0.47,0,0.13,0,0,20.34,6.97,0,133,0,0,0,0,0,174.73,0,0,2.39,1.41,-0.56,2.75,0,0,0,0,3.18,0,7.08,0,982.33,0.64,0.5,0,-0.04,0,0.23,49.5,0,0.95,0,9,0,10.92,0.53,0.43,0.16,0.97,7.91,-0.25,0.37,16,43.61,87.36,87.36,0,0.04,1390.88,0,0,3.43,13.22,-107.61,58.31,0.7,3.43,0,0.78,6.29,78.64,0.45,0.16,2.31,0.56,0,0.02,3.53,0,0,13.02,48.77,0,50.03,6.99,36.79,0.56,18.26,0.03,0,8.82,32.09,585.3,10,-0.04,9.56,2.08,0,0,8.36,0,8.73,0.29,0,174.73,6.66,0,1.67,7.18,0,0,0,89.2,0,0,0,7.68,98.23,2.16,116.27,587.67,0,0.06,13227.12,0.52,47,2.53,0,6.03,0.02,1.1,0.95,0,0.01,0,0,1205.41,0,0,228.14,2.71,6.03,1.08,0,0,27.91,0,-0.05,0,-8.41,0,0,0,5.73,26.62,7.18,0,0,10.56,1.58,0.95,0,0.11,11.79,2.28,0.22,7.59,-0.01,9.34,114.91,1.33,0,0,39.78,0.1,8762,0.39,0,0,0,0,0,2.62,1.53,0,0,0,0,16.37,0,0,1.5,31.42,1630.61,813.89,6,-6.5,0,0,6.72,1.87,0,1.48,0,34.32,-0.28,13.36,92,0,101.93,0.47,2551.39,0,0,6.18,5.12,1.5,0,0.1,0.32,0,0.55,0,0,1.95,0,0,0.13,-6.16,35.74,0,13952.95,0.7,4.34,0,1,0,0,0.95,0,0,0.35,-1.14,-0.25,0,48,0,174.73,0,471.97,0.3,11.07,71.91,91.03,419.1,0,2.65,9.06,4.67,0,9.72,-0.09,0,14.11,0,1.05,0.43,3.86,1.38,0.04,10.92,5.79,0,0,5.21,15,-0.04,0,3.55,0,0,0.91,0.6,0,0,140.58,0,0.01,0,0,0,3.75,13,0.95,15,5.74,-0.25,0,0.88,2.87,1.63,0.95,6.95,8,0.01,0,0,77.47,3.03,3.41,2.89,0,0.16,960.19,7,1.61,38.04,0.85,0.97,1,0,711.07,-0.45,0,46,0,0,3.03,587.93,2.02,13923.47,0,-6.73,0.17,0,0.95,0.01,0.58,1.29,78.25,0,2.66,3.17,0,28.24,-0.25,0,0,0,340.87,31.69,0,0.52,3.81,0,0.95,0,0,0.88,0,0,0.68,289.94,0,0.8,0,-100.06,0,0,0.97,0,0,166.02,41.59,0,18.72,1.97,0,0.3,0,3.75,0,0.25,4.63,2401.36,12.28,26.9,1.41,0,0,886.29,13,0,0.59,0,7.59,165.62,0,0,2.4,0,7.18,87.36,0,0.56,2.19,0.97,0,0,2.04,97.17,0,1.6,46.21,3.6,87.36,2.14,0,0.96,0,0,0,1.48,0,0.61,208.1,0.95,169.75,0,0,0,0,1.21,0.95,9.45,0.01,105.64,0.09,0,0,87.36,3.69,15.08,338.2,731.6,7.39,1.22,0,639.72,1.65,0,34.98,1.8,0.11,0,6.42,0.04,87.36,76.11,-53.81,1,0.02,0.05,0.55,0,5,0,116.06,0.94,0,0,30.57,0.96,0,155.03,-0.02,1.79,0,0.3,72.91,0.73,0,8.27,0,0,0.74,0.04,-0.21,13.4,114.83,0,-78.73,0,0,0.08,0,1,1.28,0,0,0,207.67,0,3.73,0,58.85,4.63,0,0,0,33.4,7.5,155.35,0,0,1.83,139.29,1.83,44.08,0.96,0,7.18,0,1.39,67.96,2.13,14.49,0,34.64,10.73,7.84,10.74,0,0.01,2.63,2.45,0,0,87.36,0.5,0.5,0,3.51,680,0,44.16,33.52,4.97,0,2.25,22.24,0,0,1.65,0,7.59,1,0,0,0,0,-0.01,0,61,0,174.73,1.63,2.04,2340.74,0,0.53,1268.05,0,0,0,0,4.63,0,0,0,0.2,0,0,0,124.4,773.95,0,0,-0.03,0.01,0,0.06,15.25,5.01,0,26.4,0.91,0,209.02,1611.76,1.21,0,2.35,121,0,0.02,0,180,10.63,0,0,0,0,87.36,0.01,0,0,0,0,-0.39,8.48,33.95,1.26,0.52,119.53,165.41,0,0,21.55,15.27,46.04,51.41,9.08,1.5,3.76,0,-0.06,0,-55.78,0,33.82,0.55,0,14,0,0,5.42,188.04,0,0,0,1.11,0,-0.26,0,1.23,1.6,0.96,-6.16,0,177.08,282.66,3.54,5.8,0,0.83,0,7.47,0,2.28,11782.4,1.22,0,0,114.83,87.36,0,0,1,1,4.05,10024.33,0,0.09,0,0,0.74,0,0,1.54,0.01,6.46,0,0,1.39,35.57,0,0.19,0.01,0,15.29,0.04,1,7.59,-0.04,0,1.81,0,115.7,0,4.21,1.44,3.1,30.79,23.27,0,0,0.43,0,0.25,0.06,11.86,0,0,1.23,0,0,6.22,3.26,33.68,0,-1.21,2.92,0.11,106.58,0,0.86,838.1,-0.01,0.67,0,0.04,0,7.59,1,0,0.97,0,84.65,103.69,0,0.95,948.18,7.25,5.67,0,0,0,1.25,0,-55.78,7.62,2.08,0,1.1,7.83,1.73,2.14,615.9,103.69,0,0,35.61,96.37,0,5.62,0,3.46,6801.84,0,12789.2,5.11,0,0,10.82,0,15.26,0,0,174.73,2.32,0.46,0,0.02,0,0,4,0.98,0.1,3.75,0.07,0,2.56,0.59,0,12.7,0.78,0,0.92,3.78,174.73,0,0,0.13,5.83,1.6,5.39,1.65,34.24,-0.12,35.79,0,2.86,0,18.43,0,0,11.63,0.13,0,1.21,0.97,0.7,-6.16,26.5,0,0,0,0,0,28.48,0,0,-0.01,0.34,1.78,0,6.9,0,0,0.29,0.89,1,0,0.79,0.78,2024.12,0.59,8.95,0,0,0.84,0.06,0.17,0,3.58,0.55,0,0,0.04,0,0,0,0,0,0,0,0.69,0,6.05,0,0,12.56,0,0,0,0,0,0.96,1827.37,10.78,2.48,0,19839.29,0.1,106.15,-0.01,16.82,157.5,174.73,0,0,32,24.34,0,0,0,2.2,3.01,0,10775.6,73.86,0.97,12.82,0,11.61,0,-6.16,0,0.55,0,0.26,79.42,0,0.27,-0.01,174.73,16.31,0.63,0.02,-0.01,0,0,3.7,0.87,3.35,2.28,2.01,0,2417.64,0,0,174.73,0,0,0,0,0,4,0,0,0,0,114.91,0,0,2.04,88.54,0,0,0,0.71,11.48,-5.06,164.95,0,0,3.65,2.04,0,0,0,0,1.67,0,12.1,3.22,5.24,54.28,0.29,1,0,0,0,0,0,-0.15,139.29,3.43,0.9,1.11,0,52.28,0,680.46,11,0,0,0,0,0.01,0.11,0,11.07,0.6,0,7.35,0.37,2.04,3.36,0.09,0,0.18,1.5,0,0,1.84,0,0,0.02,0,2,17.31,15,0.94,2.68,2.81,2.56,175.41,0.97,2.81,20.57,-605.33,0,0.92,2.13,0,6.79,346.72,1.44,12.21,0.57,0.95,2.77,20.01,165.54,0 UMLKV0109,L,1-OCTADECENE,C18H36,Olefin (alkene) with single C=C double bond,Olefins,112-88-9,8217,CCCCCCCCCCCCCCCCC=C,3.5276,1.85,0.96,0.64,-6.86,-2.43,0,1.01,0,0,0,0.02,0,0,0,0,-0.25,0,0,0,9.07,0.01,0,0.57,0.73,0,0,0,0.4,-7.24,0.37,0,0.95,9.78,0,4.16,0,0,0,176.68,-30.98,96.83,0,327.82,2,0.06,0,0,1.55,6.97,0,0,0,0,1.9,176.68,0.43,0,0.97,0,141.29,15,0,773.95,0,0,3.65,1.07,224.32,17.89,45.61,59.29,5.46,1.46,0,1.07,0,11.15,0,0,1.5,1.3,0.31,0.8,0,3.76,1.45,0,0,0,0,0,3.49,715.69,0,0,0,20.15,0,0.05,20.2,0,0,0,0.36,46.39,173.07,0,0.94,573.9,0.96,0,24.82,0,23.89,0,0,0,110.97,0,7.71,0,6.98,0,0,213.78,0,5.2,8.23,0,0,6.97,7.35,1.4,1,0.95,0,0,-0.01,3.21,0.96,0,-2.16,4.67,0,-7.24,1,0.08,18,0.92,-50.03,0,0,0,0,2.34,18,1097.23,0.28,0.02,0,161.89,0,2.29,1.73,64.74,0,0.69,0,434,7.86,12.19,165.5,98.23,1.81,2.47,3.18,1.6,0,0.51,0,0,0,0,0,165.2,377.59,1.96,-0.01,1.41,-0.01,0,0,0,0.95,-12.51,0,1,0,2.42,0,145.25,0.56,2.58,12.11,0.55,0,0.95,0,0.03,0,0,0,52,144.68,0.95,77.08,221.93,68.37,9.5,0.47,0,1.66,0,5.04,0,0,0,0,141.43,0,0,0,14.42,0,165.33,0,0,9.11,2.18,0,221.93,0.36,0,0.29,0,17.39,7.85,0,71.1,3.44,1,1.24,2.7,61.26,0.1,0,6.73,0,4.73,14.31,0.86,0,29.1,0,3.09,8.91,0,0,-1275.72,1,3.1,0,0,962.61,0,0,0,0.16,13.31,0,3.9,0,108.6,0,7.3,20.37,8.87,0,1.91,1.73,1218.3,0,0,0.65,19.84,8.52,0,0.18,0,1.28,1.48,0,0,21318.25,150,463.67,0.97,127.68,0,0,0,0,0,0.59,43.95,0,17,6.01,207.68,125.29,0,7.11,0,0,0,1.61,0,0,32.37,0.02,0,176.68,0,0,0,1.32,0.06,10744.18,0.96,0,62.03,0,1.15,5.12,0.02,0,15,0,0,0,9.78,24.61,7.86,0,221.93,0,0.95,0,0,-1.89,0,0,37.85,0,3.26,1.13,0.98,0.28,-0.42,0,0.54,3.87,0.65,0,2.94,5.7,0,0.02,1.42,1.93,0,0,2.65,0,34.83,0,0,0,0,1799.79,0,2.92,12.33,0,0,0,5.67,1.42,0,0.36,-26.9,11782.4,4.98,0.05,0,147.59,0,15.18,0,0,1.52,0.02,-0.22,1.35,4.6,2.3,0.1,-0.04,0,0,112.16,106.15,2.05,16,7.86,0,19839.29,0.92,0,0.02,0,0,10.72,0,17.16,43.91,-0.01,0,-0.06,76.51,0.97,0.03,0,1.45,0.99,2.38,0,0,0,176.68,0,3.4,8,0,0,0,0,0.02,10703.77,0,51.4,14,0.05,0.97,252.28,0.93,0,0,0,0,84.86,15.16,0,0,0,0,0,0,1.23,0.88,10.94,8.58,2614.39,7.07,0,0,0,3005.88,0,3.78,0,0.54,0,12.33,1.24,0,0,0.96,0.99,0,3.49,0.27,0.03,169.75,66,1.86,2.79,15.17,1.72,0,0,0.96,0.09,0,0.3,0,54.62,1.64,3.36,3.14,110.97,9,1.35,0,1.53,0,-0.03,27.41,0.03,0,0,1.48,1.19,0,0,0.06,1.93,0.16,-5.7,0,0,18,0.54,0.02,-0.05,0,0,0.96,0.01,0,1.89,19.87,0.3,1452.79,110.97,0.02,3.08,3.55,15747.42,0,0.29,-0.31,0,0,3.55,0,1.62,0,0.95,2.98,0,118.09,6.97,0,42.2,0,0,0,0,3.52,0,0,0,0,18,0,0.89,10.24,32.45,0,0,20.01,8742.32,1.6,0,0,22.23,42.56,0,0,0,13.35,2.71,0,0.03,0,0,0.75,0,4.86,2.88,0,0,0,53.82,60.45,0,12.33,9.86,0,96.52,8939.33,177.99,0,0,0.29,20.36,4.2,59.22,6.98,1.06,0.86,0,163.75,90.64,1.41,4.36,6.56,0.18,0,0,7.86,54.5,557.68,0,0,0.17,0,0,1.45,0,0.03,0.76,0,8.66,0,0.96,0.16,0,0,0.22,25.61,34.87,43.09,2.64,3.58,43.76,1.13,718.29,0.98,0.02,0,2.48,0,141.43,3138.71,0,0,0,8.21,0,0.72,0,0.77,0,15.17,43.32,24.04,0,31.28,0,1.21,2.53,0,0,-3.02,1.41,0,0,2.8,112.16,0,0,15.15,0,0,105.64,2.18,0.14,8.65,0,0.7,0.95,0,58.45,4.76,9.56,10,0,0,0,10.95,0,3.27,0,27.75,36.21,23906.32,0.64,0,0,0.97,16,0,0,0,0.3,16,0.01,0.87,-0.16,6.97,0,0.2,0,2,0.29,8.7,0,0.09,141.43,0,16.96,0.5,18360.34,0,0,2.62,1.71,0,0.36,0,0,0,112.16,7.86,7.27,0,0.55,15,8.91,0,0,0,5.9,1.17,1.21,42.83,0.4,6.98,0,3.76,2,0,0.94,0.28,0.76,0,6.23,-0.04,12.33,0,141.43,1.45,8.91,6.09,0,0,58.93,0,0,0,122.62,3.76,0,8.91,2.77,0,0,0,0,10.46,0.35,-0.01,3.42,145.06,0,48.46,0,0,0,3.31,8.91,0,2.55,414.51,-0.3,1811.31,0,0.84,0.53,0,0.13,0,0,22.83,6.97,0,157.5,0,0,0,0,0,221.93,0,0,2.24,1.41,-0.57,2.9,0,0,0,0,3.27,0,8.41,0,980.1,0.55,0.5,0,-0.04,0,0.18,55.68,0,0.96,0,11,0,12.33,0.52,0.43,0.15,0.97,8.91,-0.25,0.36,18,49.06,110.97,110.97,0,0.03,1387.08,0,0,3.56,15.16,-121,65.6,0.7,3.5,0,0.79,6.33,79.01,0.45,0.16,2.51,0.55,0,0.02,3.54,0,0,16.22,48.77,0,50.03,6.99,47.6,0.56,20.61,0.02,0,8.92,37.59,711.07,12,-0.04,13.01,2.3,0,0,8.56,0,8.88,0.29,0,221.93,18.39,0,1.67,7.86,0,0,0,107.25,0,0,0,7.68,116.27,2.23,134.31,591.91,0,0.06,15054.21,0.48,53,2.71,0,6.02,0.01,1.22,0.96,0,0.01,0,0,1202.8,0,0,236.26,2.83,7.7,1.21,0,0,35.18,0,-0.05,0,-8.5,0,0,0,6.46,37.9,7.86,0,0,13.05,1.59,0.96,0,0.1,11.79,2.29,0.22,8.91,-0.01,10.94,141.5,1.39,0,0,45.99,0.07,10775.6,0.39,0,0,0,0,0,2.63,1.4,0,0,0,0,16.11,0,0,1.5,39.82,2024.12,812.63,6.12,-7.5,0,0,6.86,1.86,0,1.56,0,43.15,-0.25,16.64,102.5,0,127.91,0.47,2888.35,0,0,7.02,5.75,1.5,0,0.09,0.32,0,0.56,0,0,1.96,0,0,0.11,-7.24,44.58,0,15801.36,0.7,4.36,0,1.01,0,0,0.95,0,0,0.33,-1.02,-0.25,0,54,0,221.93,0,471.46,0.3,12.46,90.98,105.1,577.87,0,2.66,9.13,4.84,0,9.82,-0.08,0,16.25,0,1.18,0.4,4.55,1.63,0.03,12.33,5.8,0,0,5.4,17,-0.04,0,3.53,0,0,0.91,0.59,0,0,177.99,0,0.01,0,0,0,3.76,15,0.96,17,8.75,-0.25,0,0.89,3.01,1.61,0.96,6.84,9,0.01,0,0,87.5,3.43,3.45,2.88,0,0.14,972.23,9,1.61,47.27,0.86,0.97,1,0,836.84,-0.45,0,52,0,0,3.03,586.72,2.02,16881.38,0,-6.73,0.17,0,0.95,0.01,0.54,1.39,86.75,0,2.82,3.45,0,33.34,-0.25,0,0,0,384.42,37.41,0,0.48,3.9,0,0.96,0,0,0.89,0,0,0.68,290.89,0,0.79,0,-100.06,0,0,0.97,0,0,168.98,49.09,0,27.07,1.98,0,0.28,0,3.76,0,0.28,4.66,2701.53,11.85,26.9,1.19,0,0,1012.05,15,0,0.59,0,8.91,165.41,0,0,2.56,0,7.86,110.97,0,0.56,5.36,0.97,0,0,2.06,121.94,0,1.61,51.98,3.6,110.97,2.14,0,0.97,0,0,0,1.48,0,0.74,260.03,0.96,194.25,0,0,0,0,1.21,0.96,14.99,0.01,106.58,0.09,0,0,110.97,3.7,17.07,339.55,807.44,7.54,1.33,0,725.18,1.67,0,39.36,1.83,0.11,0,6.49,0.04,110.97,95.65,-53.81,1,0.02,0.05,0.55,0,5.17,0,124.38,0.95,0,0,30.77,0.97,0,154.92,-0.02,1.8,0,0.3,73.46,0.73,0,8.59,0,0,0.74,0.04,-0.19,15.87,141.43,0,-97.7,0,0,0.08,0,1,1.38,0,0,0,259.58,0,3.75,0,66.21,4.63,0,0,0,42.09,8.5,167.11,0,0,1.85,176.68,1.85,49.59,0.97,0,7.86,0,1.26,85.46,2,17.87,0,43.47,11.84,8.89,12.08,0,0.01,6.59,2.48,0,0,110.97,0.51,0.5,0,3.99,969,0,49.68,42.36,5.1,0,2.38,25.64,0,0,1.69,0,8.91,1,0,0,0,0,-0.01,0,70.42,0,221.93,1.55,2.04,2633.33,0,0.53,1432.75,0,0,0,0,4.71,0,0,0,0.2,0,0,0,142.44,899.72,0,0,-0.02,0.02,0,0.05,19.01,5.2,0,33.37,1.04,0,214.78,1607.19,1.32,0,2.66,143,0,0.02,0,204.5,14.72,0,0,0,0,110.97,0.01,0,0,0,0,-0.35,8.47,42.78,1.26,0.53,121.03,165.26,0,0,34.73,19.15,57.94,51.39,10.22,1.5,3.76,0,-0.04,0,-61.51,0,42.65,0.55,0,16,0,0,14.7,192.15,0,0,0,1.11,0,-0.25,0,1.23,1.65,0.97,-7.24,0,224.32,317.25,3.56,6.02,0,0.83,0,7.52,0,2.18,13795.99,1.23,0,0,141.43,110.97,0,0,1,1,4.61,11330.31,0,0.1,0,0,0.74,0,0,1.58,0.01,6.6,0,0,1.46,44.41,0,0.19,0.01,0,14.65,0.04,1,8.91,-0.04,0,1.82,0,116.77,0,4.19,1.44,3.2,32.76,27.41,0,0,0.43,0,0.25,0.06,23.21,0,0,1.23,0,0,6.12,3.35,42.71,0,-1.21,2.78,0.11,107.27,0,0.87,846.66,-0.01,0.67,0,0.04,0,8.91,1,0,0.97,0,94.28,129.63,0,0.95,1072.95,7.25,10.8,0,0,0,1.25,0,-61.51,7.63,2.1,0,1.13,14.65,1.77,2.18,690.67,129.63,0,0,44.45,120.96,0,5.76,0,3.96,7667.92,0,14802.79,13.78,0,0,11.27,0,15.27,0,0,221.93,2.6,0.46,0,0.02,0,0,4.02,0.98,0.08,3.76,0.07,0,2.73,0.6,0,20.16,0.78,0,0.92,4.73,221.93,0,0,0.13,5.87,1.61,5.53,1.65,43.07,-0.13,44.66,0,3,0,21.41,0,0,13.08,0.13,0,1.21,0.97,0.71,-7.24,29.5,0,0,0,0,0,40.56,0,0,-0.01,0.29,1.8,0,6.97,0,0,0.29,0.9,1,0,0.8,0.89,2417.64,0.56,8.96,0,0,0.83,0.06,0.17,0,3.62,0.55,0,0,0.04,0,0,0,0,0,0,0,0.85,0,6.19,0,0,12.43,0,0,0,0,0,0.96,2220.88,13.27,2.45,0,22797.2,0.1,106.95,-0.01,16.16,182,221.93,0,0,36,36.11,0,0,0,2.4,3.12,0,12789.2,74.3,0.98,14.4,0,13.98,0,-7.24,0,0.55,0,0.2,86.24,0,0.26,0,221.93,23.25,0.58,0.01,-0.01,0,0,3.7,0.88,3.39,2.29,2.02,0,2811.15,0,0,221.93,0,0,0,0,0,4.87,0,0,0,0,141.5,0,0,2.04,112.16,0,0,0,0.71,12.89,-5.98,164.87,0,0,3.64,2.04,0,0,0,0,1.72,0,13.59,3.29,5.95,54.5,0.29,1,0,0,0,0,0,-0.15,176.68,3.84,0.91,1.23,0,59.99,0,836.68,13,0,0,0,0,0,0.11,0,12.46,0.6,0,8.35,0.36,2.04,3.43,0.07,0,0.18,1.5,0,0,1.85,0,0,0.02,0,2,24.84,17,0.95,2.71,2.82,2.73,175.49,0.99,2.95,20.73,-686.04,0,1.05,2.48,0,8.04,348.07,1.45,12.21,0.58,0.96,2.89,20.27,165.54,0 UMLKV0110,L,1-EICOSENE,C20H40,Olefin (alkene) with single C=C double bond,Olefins,7/1/3452,18936,CCCCCCCCCCCCCCCCCCC=C,4.905,1.62,0.96,0.64,-6.84,-2.43,0,1.13,0,0,0,0.01,0,0,0,0,-0.25,0,0,0,19.26,0.01,0,0.57,0.73,0,0,0,0.4,-8.34,0.37,0,0.96,9.77,0,4.36,0,0,0,218.48,-34.62,101.96,0,327.68,2,0.1,0,0,1.6,7.75,0,0,0,0,1.9,218.48,0.43,0,0.97,0,170.12,17,0,899.72,0,0,3.66,1.19,277.13,24.22,55.59,59.22,5.43,1.54,0,1.06,0,14.38,0,0,1.5,1.38,0.32,0.8,0,3.77,1.46,0,0,0,0,0,3.51,837.6,0,0,0,20.37,0,0.05,20.18,0,0,0,0.33,53.68,185.79,0,1.07,620.81,0.96,0,44.01,0,27.45,0,0,0,137.35,0,8.26,0,6.98,0,0,214.17,0,5.22,8.36,0,0,6.97,7.34,1.35,1,0.96,0,0,-0.01,3.1,0.96,0,-2.32,4.67,0,-8.34,1,0.08,20,0.92,-50.03,0,0,0,0,2.36,20,1107.75,0.26,0.01,0,161.89,0,2.29,1.98,79.48,0,0.82,0,542,8.51,12.7,165.33,116.27,1.82,2.64,3.27,1.66,0,0.51,0,0,0,0,0,165.1,419.55,1.82,-0.01,1.4,-0.01,0,0,0,0.96,-12.51,0,1,0,2.59,0,169.75,0.52,2.75,17.88,0.56,0,0.96,0,0.02,0,0,0,58,144.64,0.96,87.41,274.71,68.31,10.5,0.47,0,1.7,0,5.17,0,0,0,0,170.22,0,0,0,15.85,0,165.2,0,0,12.91,2.21,0,274.71,0.36,0,0.29,0,19.26,8.51,0,79,3.66,1,1.29,2.84,67.08,0.1,0,6.73,0,5.12,14.18,0.87,0,29.34,0,2.97,10.27,0,0,-1425.81,1,3.2,0,0,1088.38,0,0,0,0.13,14.73,0,4.32,0,108.96,0,7.65,20.54,8.81,0,1.92,1.73,1232.8,0,0,0.65,20.15,9.52,0,0.17,0,1.21,1.48,0,0,24276.16,159.28,465.66,0.98,143.05,0,0,0,0,0,0.55,66.77,0,19,6.98,253.21,143.33,0,7.11,0,0,0,1.66,0,0,35.97,0.02,0,218.48,0,0,0,1.15,0.05,14683.63,0.96,0,76.14,0,1.16,5.12,0.02,0,17,0,0,0,11.85,27.73,8.51,0,274.71,0,0.96,0,0,-1.7,0,0,39.98,0,3.31,1.31,0.98,0.24,-0.43,0,0.54,7.52,0.8,0,3.04,5.7,0,0.02,1.41,1.94,0,0,2.8,0,38.83,0,0,0,0,1794.15,0,3.03,13.74,0,0,0,6.38,1.41,0,0.36,-26.9,13795.99,4.98,0.05,0,148.08,0,17.15,0,0,1.55,0.02,-0.22,1.36,4.71,2.21,0.08,-0.03,0,0,138.57,106.95,2.06,18,8.51,0,22797.2,0.92,0,0.02,0,0,10.64,0,16.77,50.08,-0.01,0,-0.06,76.44,0.98,0.03,0,1.46,0.99,2.2,0,0,0,218.48,0,3.37,10,0,0,0,0,0.04,14637.37,0,70.46,16,0.05,0.97,280.31,0.92,0,0,0,0,94.09,17.12,0,0,0,0,0,0,1.31,0.89,11.03,8.7,3007.91,6.94,0,0,0,3399.39,0,3.87,0,0.54,0,13.74,1.13,0,0,0.96,1.01,0,3.51,0.27,0.03,194.25,74,1.86,3.23,17.14,1.75,0,0,0.96,0.09,0,0.3,0,67.62,1.63,3.41,3.22,137.35,10,1.36,0,1.59,0,-0.03,33.56,0.03,0,0,1.54,1.12,0,0,0.05,1.92,0.16,-6.37,0,0,20,0.5,0.02,-0.05,0,0,0.96,0.02,0,1.9,24.37,0.26,1614.21,137.35,0.02,3.16,3.56,17761.02,0,0.29,-0.31,0,0,3.58,0,1.63,0,0.96,3.25,0,130.79,6.98,0,42.16,0,0,0,0,3.54,0,0,0,0,20,0,0.9,10.62,49.39,0,0,20.27,9713.69,1.55,0,0,25.75,45.24,0,0,0,15.26,2.83,0,0.03,0,0,0.89,0,4.98,2.99,0,0,0,61.57,70.22,0,13.74,9.24,0,97.24,9932.59,219.79,0,0,0.29,23.06,4.32,72.63,7.1,1.24,0.84,0,182.25,111.91,1.41,4.37,6.44,0.18,0,0,8.82,63.37,620.07,0,0,0.15,0,0,1.46,0,0.03,0.77,0,8.7,0,0.96,0.14,0,0,0.22,25.59,34.85,52.89,2.77,3.58,53.55,1.23,722.3,0.98,0.01,0,2.64,0,170.22,3526.12,0,0,0,8.34,0,0.72,0,0.77,0,17.14,53.15,30.02,0,55.52,0,1.21,2.85,0,0,-3.59,1.4,0,0,2.94,138.57,0,0,17.12,0,0,106.58,2.19,0.13,9.65,0,0.7,0.96,0,71.75,4.87,9.69,12,0,0,0,10.93,0,3.01,0,30.84,40.45,26864.23,0.62,0,0,0.97,18,0,0,0,0.3,18,0.01,1,-0.16,6.98,0,0.2,0,2,0.29,14.75,0,0.09,170.22,0,16.42,0.5,21318.25,0,0,2.97,1.92,0,0.36,0,0,0,138.57,8.51,7.23,0,0.55,17,10.27,0,0,0,6.94,1.27,1.21,52.62,0.37,6.98,0,3.77,2,0,0.95,0.32,0.77,0,10.05,-0.03,13.74,0,170.22,1.46,9.91,6.84,0,0,72.35,0,0,0,150.25,4.26,0,10.27,2.89,0,0,0,0,11.06,0.35,-0.01,3.45,146.51,0,59.15,0,0,0,3.36,10.27,0,2.81,460.57,-0.3,2046.59,0,0.78,0.59,0,0.13,0,0,25.3,6.97,0,182,0,0,0,0,0,274.71,0,0,2.06,1.4,-0.58,3.03,0,0,0,0,3.35,0,10.11,0,977.84,0.48,0.5,0,-0.03,0,0.16,61.87,0,0.96,0,13,0,13.74,0.52,0.43,0.15,0.98,9.91,-0.25,0.36,20,54.51,137.35,137.35,0,0.03,1383.42,0,0,3.66,17.12,-128.43,72.89,0.7,3.54,0,0.79,6.35,79.28,0.45,0.16,2.68,0.55,0,0.02,3.56,0,0,19.75,48.77,0,50.03,6.99,54.29,0.56,21.24,0.03,0,8.59,43.15,836.84,14,-0.03,14.37,2.48,0,0,8.74,0,9.02,0.29,0,274.71,41.43,0,1.67,8.51,0,0,0,125.29,0,0,0,7.68,134.31,1.94,152.36,594.75,0,0.06,16881.31,0.45,59,2.85,0,6.01,0.01,1.31,0.96,0,0.01,0,0,1200.15,0,0,241.29,2.94,7.8,1.34,0,0,43.23,0,-0.04,0,-8.09,0,0,0,7.26,52.05,8.51,0,0,15.47,1.61,0.96,0,0.09,11.79,2.29,0.22,10.27,-0.01,11.05,170.27,1.44,0,0,52.74,0.06,12789.2,0.38,0,0,0,0,0,2.5,1.29,0,0,0,0,15.93,0,0,1.5,49.34,2417.64,811.27,6.23,-8.5,0,0,6.99,1.86,0,1.25,0,52.94,-0.23,17.97,113,0,156.7,0.48,3225.3,0,0,6.82,6.37,1.5,0,0.08,0.31,0,0.56,0,0,1.96,0,0,0.1,-8.34,54.37,0,17649.76,0.71,4.38,0,1.01,0,0,0.96,0,0,0.31,-0.91,-0.25,0,60,0,274.71,0,470.95,0.3,13.86,112.27,119.18,708.33,0,2.6,8.97,4.99,0,9.89,-0.07,0,18.4,0,1.28,0.37,5.17,1.88,0.03,13.74,5.81,0,0,5.56,19,-0.03,0,3.51,0,0,0.91,0.59,0,0,219.79,0,0.01,0,0,0,3.77,17,0.96,19,12.41,-0.25,0,0.9,3.12,1.59,0.96,6.41,10,0.02,0,0,97.53,3.83,3.48,2.88,0,0.13,979.89,11,1.6,54.13,0.86,0.98,1,0,962.61,-0.45,0,58,0,0,3.04,585.52,2.03,19839.29,0,-6.73,0.17,0,0.96,0.01,0.5,1.47,95.25,0,2.95,3.7,0,38.76,-0.25,0,0,0,427.98,43.49,0,0.45,3.98,0,0.96,0,0,0.89,0,0,0.69,291.59,0,0.79,0,-100.06,0,0,0.98,0,0,170.99,56.7,0,31.69,1.99,0,0.26,0,3.77,0,0.32,4.69,3001.7,11.48,26.9,1.03,0,0,1137.82,17,0,0.59,0,10.27,165.26,0,0,2.71,0,8.51,137.35,0,0.56,11.06,0.98,0,0,1.95,149.39,0,1.63,57.76,3.6,137.35,2.14,0,0.97,0,0,0,1.48,0,0.86,317.51,0.97,218.75,0,0,0,0,1.22,0.96,22.46,0.03,107.27,0.09,0,0.01,137.35,3.72,19.06,340.51,845.66,7.66,1.41,0,810.64,1.68,0,43.73,1.85,0.11,0,6.23,0.03,137.35,117.3,-53.81,1,0.01,0.07,0.55,0,5.32,0,132.36,0.96,0,0,30.93,0.98,0,154.82,-0.02,1.81,0,0.3,73.85,0.74,0,8.86,0,0,0.75,0.04,-0.17,17.13,170.22,0,-108.61,0,0,0.08,0,1,1.46,0,0,0,317.04,0,3.76,0,73.56,4.64,0,0,0,51.72,9.5,177.94,0,0,1.86,218.48,1.86,55.1,0.98,0,8.51,0,1.16,104.83,1.84,19.26,0,53.27,13.18,9.93,13.42,0,0.01,13.98,2.49,0,0,137.35,0.51,0.5,0,4.52,1330,0,55.2,52.15,5.08,0,2.48,29.06,0,0,1.72,0,10.27,1,0,0,0,0,-0.01,0,79.85,0,274.71,1.5,2.05,2925.92,0,0.53,1598.19,0,0,0,0,4.77,0,0,0,0.2,0,0,0,160.49,1025.49,0,0,-0.01,0.03,0,0.08,22.75,5.09,0,37.03,1.15,0,218.48,1602.88,1.41,0,2.94,165,0,0.02,0,229,19.66,0,0,0,0,137.35,0.01,0,0,0,0,-0.31,8.46,52.57,1.23,0.53,122.08,165.14,0,0,52.84,23.5,71.14,51.34,11.35,1.5,3.76,0,-0.02,0,-72.66,0,52.45,0.55,0,18,0,0,32.88,194.87,0,0,0,1.11,0,-0.25,0,1.23,1.7,0.97,-8.34,0,277.13,351.84,3.57,6.19,0,0.84,0,7.55,0,2.11,15809.59,1.22,0,0,170.22,137.35,0,0,1,1,5.26,12636.29,0,0.1,0,0,0.74,0,0,1.61,0.01,6.73,0,0,1.5,54.21,0,0.19,0.01,0,14.1,0.04,1,10.27,-0.03,0,1.83,0,112.43,0,4.17,1.44,3.28,34.62,31.59,0,0,0.43,0,0.25,0.05,41.14,0,0,1.23,0,0,5.73,3.42,52.91,0,-1.21,2.65,0.11,107.8,0,0.88,852.21,-0.01,0.67,0,0.04,0,10.27,1,0,0.98,0,95.08,158.36,0,0.96,1198.53,7.25,18.64,0,0,0,1.25,0,-72.66,7.64,2.12,0,1.16,25.47,1.79,2.21,733.24,158.36,0,0,54.25,148.21,0,5.88,0,4.46,8533.99,0,16816.39,30.75,0,0,11.69,0,15.27,0,0,274.71,2.88,0.47,0,0.01,0,0,4.03,0.99,0.07,3.77,0.07,0,2.82,0.6,0,30.51,0.79,0,0.92,5.12,274.71,0,0,0.13,5.91,1.61,5.65,1.65,52.87,-0.15,54.49,0,3.12,0,24.39,0,0,14.52,0.13,0,1.21,0.98,0.71,-8.34,32.5,0,0,0,0,0,55.69,0,0,-0.01,0.26,1.81,0,6.7,0,0,0.29,0.9,1,0,0.8,0.99,2811.15,0.52,8.96,0,0,0.82,0.06,0.17,0,3.64,0.55,0,0,0.03,0,0,0,0,0,0,0,0.98,0,6.32,0,0,12.32,0,0,0,0,0,0.96,2614.39,15.88,2.43,0,25755.11,0.1,107.55,-0.01,15.57,206.5,274.71,0,0,40,43.42,0,0,0,2.56,3.2,0,14802.79,74.6,0.98,15.95,0,16.52,0,-8.34,0,0.55,0,0.18,92.91,0,0.26,0.01,274.71,32.06,0.54,0.01,-0.01,0,0,3.7,0.89,3.43,2.29,1.97,0,3204.66,0,0,274.71,0,0,0,0,0,4.64,0,0,0,0,170.27,0,0,2.05,138.57,0,0,0,0.71,14.31,-6.93,164.81,0,0,3.64,2.05,0,0,0,0,1.76,0,15.06,3.34,6.66,54.67,0.29,1,0,0,0,0,0,-0.15,218.48,4.25,0.91,1.33,0,67.74,0,966.03,15,0,0,0,0,0,0.11,0,13.86,0.6,0,9.35,0.36,2.05,3.48,0.07,0,0.18,1.5,0,0,1.86,0,0,0.02,0,2,28.82,19,0.96,2.58,2.83,2.87,175.54,1.01,3.06,20.86,-766.75,0,1.15,2.84,0,9.64,348.96,1.46,12.21,0.59,0.96,3,20.46,165.54,0 -UMLKV0111,L,PROPADIENE,C3H4,Diolefin - has two C=C double bonds,,463-49-0,10037,C=C=C,0.228,0,0,6.9E+31,-2.21,-1.79,0,0,0,0,0,0.17,0,0,0,0,-0.17,0,0,0,0,0,0,8.34E+32,0.57,0,0,0,0.21,-10.54,0.71,0,0,0,0,1.43,0,0,0,2.37,-1.56,33.9,0.18,326.77,2,0,0,0,0.35,0.88,0,0,0,0,1.6,2.37,0.41,0,0.83,0,2000000,0,0,0,0,0,2.39,0,5.46,0,0,0,3.92,2.03,0,1.83,0,0,0,0,1.17,0.96,0.09,0.5,0,3.13,1,0,0,4.02,0,0,0.53,31.26,0,0,0,0,0,0,23.36,0,0,0,0,1.85,0,0,3.44,24.91,0,0,0,0,1.91,0,0,0,1.37,0,1.87,0.75,7.12,0,0,217.66,0,0,4.17,0,0,0,0,0,0,0,0,0,-0.02,0,0,0,0.46,5.72,0,-10.54,2,0,3,0.93,-220.53,0,0,0,0,0,3,0,0.49,0.17,0,199.27,0,0,0,1.56,0,0,0,6,666666.67,5.77,0,0,0.75,0,0.31,0.41,0,0.58,0,0,0,0,0,184.92,49.5,0,-1,0,-0.05,0,0,0,0,-9.19,0,0,0,0,0,0,0,0,0,0.76,0,0,0,0,1,0,0,4,144.35,0,0.41,2.73,0,3,0.5,0,0.27,0,2.48,0,0,0,0,2000000,0,0,0,0.99,0,0,0.73,0,1.54,0.5,0,2.73,0.51,0,0.25,0,2.39,666666.67,0,11.28,1.79,2,0.21,1.6,14.26,0,0,6.75,0,2.14,0,0.55,0,16.17,0,0.46,4.35,0,0,-64.32,1,0.44,0,0,26.87,0,0,0,0,2.71,0,0.54,1,114.74,0,5.93,1.02,0,0,0.94,1.46,0,0.01,0,0.79,0,0.71,0,0,0,0,0,0,0,0,6.84,121.91,0,8.13,0,0,0,0,0,0,0,0,2,0,2.5,0,0,7.06,0,0,0,0.4,0,0,4.6,0,0,2.37,0,0,0,0,0,57.69,0,0,1.36,0,0,4.33,0,0,0,0,0,0,0.37,0,666666.67,0,2.73,0,0,0,0,-12.25,0,0,14.56,0,0.08,0,1.11,0,0.33,0,0.4,0,0,0,1.61,0.1,0,0,0,1.64,0,0,1.66,0,4.91,0,0,0,0,0,0,0.82,0.91,0,0,0,0.25,0,0,1.03,-118.6,0,0,0.25,0,134.95,0,0.03,0,0,1.14,0,-0.99,0,2.2,1.38,0,-0.22,0,0,2.73,0,0.02,0,666666.67,0,0,0,0,0,0,0,0,0,0,0,-1,0,-0.04,0,0.83,0.31,0,1,0.94,20.78,0,0,0,2.37,0,0,0,0,0,0,0,0,54.19,0,0,0,0,0.8,40.03,1,0,0,0,0,14.5,0.03,0,0,0,0,0,0,1.21,0,0,4.85,0,0,0,0,0,48.43,0,0.02,0,0.49,0,0.91,12.07,0,0,0.75,0,0,2.03,0,0,0,6,1.57,0,0.03,0.4,0,0,0,0.43,0,0.51,0,0,2.83,0.35,0.4,1.79,1,0.44,0,0.52,0,-3.82,0,0.25,0,0,0.6,0,0,0,0.5,4.5,0.33,-0.29,0,0,3,0.15,0,0.01,0,0,0,0,0,0,0.12,0,207.54,1.79,0,0.08,3.33,458.95,0,0.12,-0.27,0,0,0.96,0,0,0,0.74,1.83,0,3.5,0,0,0,0,0,0,0,2.1,0,0,0,0,3,0,1,5.55,0,0,0,0,1394.89,1.38,0,0,0.64,13.88,0,0,0,0.03,0,22.24,0,0,0,0,0,2.2,0.94,0,0,0,10.45,0,0,0.91,0,0,3.99,1120.05,4.73,0,0,0,0.41,1.95,0,3.5,0,0,0,21,15.47,0,0.07,0,0,0,0.69,3.35,0,38.19,0,2.25,0,0,0,1,0,0.03,0.13,0.75,0,0,0,0,0,0.06,0,26.35,0,2.44,0,3.35,2.22,2.39,0,0.88,0,0,0,0,2000000,194.72,0,0,0,3.89,0,0.64,0,0,0,0.03,2.39,0,0,0,0,0,1,0,0,1.24,3,0,0,1.59,2.83,0,0,0.03,0,0,0,2.01,0.85,0.62,0,0.7,0.75,0,1.14,0,4.57,0,-0.35,0,0,0,0,0,0,4.08,0,612.49,0,0,165.4,0,0,0,0,0,0,0,0,0,0.08,0,0,0,0,3,0,0,0,0,2000000,0,0.46,0.35,0,0,0,0,0.67,0,0.51,0,0,0,2.73,666666.67,0,0,0.77,0,4.35,0,0,0,0.03,3.37,1.34,1.44,0.49,6.72,41.35,3.13,3,0,0,0,0.13,0,0,-0.22,0.91,0,2000000,1,1.41,2.54,0,0,1.21,0,0,0,4.14,0,0,4.35,0,0,0,0,0,0,0.25,-0.01,0.52,0,0,0,0,0,0,0.4,4.35,0,2.81,52.8,-0.22,192.54,0,0,0.2,0,0,0,0,4.14,0,0,0,0,0,0,0,0,2.73,0,0,0,1,-0.02,1.46,0,0,0,0,0.94,0,0.25,0,0,0,0.5,0,-0.41,0,0,7.95,2.25,0,0,0,0,0.91,0.71,0.41,0,1.75,1.41,-0.17,0.51,3,6.45,1.37,1.37,0,0,0,0,0,1.61,0.03,-25.87,9.37,0.7,1.21,0,0.48,0,71.13,0.42,0.35,0,0,0,0,2.15,0,0,0,62.41,0,55.13,7.07,0,0,7.81,0,0,0,0.46,0,0,-0.22,0,0,0,0,0,0,4.17,0.25,0,2.73,0,0,1.42,666666.67,0,0,0,0,-0.25,0,0.02,7.54,0,0,1.78,0,0,0,944.63,0.33,6,0,0,0,0,2.16,0,0,0,0,0,0,0,0,0,0,0,0.17,0,0,0.4,0,-0.3,0,-8.36,0,0,0,2.71,0,666666.67,0,0,0,0.01,0,0,0.42,11.79,0,0.25,4.35,-1,0,2000000,1.21,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1.17,0,0,0,0,1,0,0,3.22,1.59,0,0,0,2.54,-2.08,2.06,27,0,4.44,0.33,336.96,0,0,0,0.79,1.17,0,0.25,0,0,1.87E+32,0,0.75,1.66,0,0,0.67,-10.54,3.08,0,1109.12,0.54,0,0,0.52,0,0,0,0,0,0,-6.59,-0.17,0,7,0,2.73,0,502.64,0,1.82,16.47,0.41,8.26,0,0,0,1.82,0,0,-0.54,-0.95,0.41,0,0,0.46,0,0,0,0.91,8.5,0,0,0,2,-0.22,0,6.83,0,0,0.92,0,0,0,4.73,0,0.01,0,0,0,6.25,0,0,2,0,-0.17,0,0,0.75,4.04,0,0,1.5,0,0,0,10.03,0,0.6,3.28,0,0.45,0,0,3,0,0.4,1.75,0,0,0,-0.33,0,4,0,0,3.66,725.26,0,0,0,-4.94,0.11,0,0,0.06,0.16,0.53,28.25,0,0,1.43,0,0,-0.17,0,0,0,43.55,0,0,0.35,0,0,0,0,0,0,0,0,0.26,266.04,0,0,0,-73.51,0,0,1.75,0,0,0,8.04,0,0,6.9E+31,0,0.46,0,3.13,0,0.04,0,385.93,11.47,29.65,0,0,88.95,28.47,0,0,0.3,0,4.35,0,0,0,0,0,666666.67,1.79,0,0.94,0,0.44,0,0,0,4.02,0,0.31,6.78,3.37,1.37,2.09,0,0.83,0,0,0,1.55,0,0,2.98,0,4,0,0,0,0,0.7,0,0,0,0,0,0,0,1.37,2.52,0,309.36,264.18,3.5,2.15,0,49.45,0.44,0,4.37,0.08,0.15,0,0,0,1.79,2.8,-39.53,0,0.17,0,0.79,0,2.58,0,9.65,0,0,0,27.82,0.82,0,158.45,0.07,1.72E+31,0,0,39.74,2.02,0,0,0,0.75,0,0,-29.65,0,2000000,0,-6.83,0,0,0,0,2,2.1,0,0,0,2.98,0,3.35,0,10.15,0.07,0,0,0,0.58,1,3.23,0,0,0.82,2.37,8.34E+32,6.9,0.83,0,666666.67,0,0,2.36,0,0,0,1.96,2.07,0.74,1.73,0,0,0,0,0,0,1.37,0.23,0.5,0,0.78,4,0,6.52,1.35,0,0,0,0.41,0,0,0.35,0,4.35,2,0,0,0,0,-1,0,0.41,0,2.73,0,0,436.86,0,1,212.01,0,0,0,0,2,0,0,0,0.38,0,0,0,4.45,0,0,0,0,0,0,0,0,0,0,0,3.35,0,0,0,3.33,0,2.35,6,0,0,0,12,0,0,0,0.75,0,1.79,0.12,0,0,0,0,-55.13,0,1.92,0,0.24,0,0,0,0,0,0,1.16,0,3.34,1.17,3.49,0,0,0,-10.54,0,1.73,1.72E+31,0,1,0,0,0,0,0,0,0,0,0,0.24,0,1.15,1.28,0,-10.54,0,5.46,55.17,2.16,0,0,0.54,0,0,0,0,0,0,0,0,2000000,1.79,0,0,1,1.06,0.04,1305.98,0,0.03,0,0,0.9,0,0,0.94,-1.17,0,0,0,0.94,2.89,0,0,0,0,11.47,2.47,2,4.35,-0.22,0,1.87E+32,0,119.63,0,9.85,1.39,0.35,13.08,0,0,0,0.47,0,0,0.67,0,0.62,0,1.45,0,0,0,1.14,0,0,-5.36,0.98,0.11,31.08,0,2.15,0,-0.03,1.03,0,0,0,4.35,0,0,1.75,0,31.6,1.48,0,0,171.15,7.26,0,0,0,0,1.16,0,-10.54,4.97,0,0,0,0,0.27,0.5,144.55,1.85,0,0,2.93,4.05,0,2.83,0,0,866.08,0,124.33,0,0,0,5.96,0,14.8,0,0,2.73,0.45,0.16,0,0,0,0,1.74,0.91,0,3.13,0,0,0,0.55,0,0,0.48,0,0.99,2.14,2.73,0,0,0,0,0,2.56,1.67,2.4,-0.01,2.87,0,1.42,0,0,0,0,2.74,0,0,2.25,1.75,0.53,-10.54,8.5,0,0,0,0,0,0,0,0,-0.01,0,0.75,0,0,0,0,0,0,2,0,0.67,0.12,0,0,8.4,0,0,0,0,0.16,0,1.21,0.86,0,0,0,0,0,-1.13,0,0,0,0,3.49,2.25,2.83,0,0,0,0,0,0,0.74,0,0.97,0,0,5.41,0,739.67,0.11,0,-1,6.66,0,2.73,0,0,4,0,0,0,0,0,0.27,0,0,68.34,0.86,1.98,0,0,0,-10.54,0,0,0,0,9.65,-0.02,0,0,2.73,0,0,0.14,-1.34,0,0,3.44,0,0.41,0,0,0,4.06,0,0,2.73,0,0,0,0,0,0,0,0,0,0,2000000,0,0,0,2.83,0,0,0,0.71,1.91,-11.02,153.12,0,0,3.92,0,0,0,0,0,0.08,0,1.87,0.27,0.71,56.16,0,2,0,0,0,0,0,-0.1,2.37,0.02,0,3.35,0,10.45,0,57.13,0,0,0,0,0,0.06,0.02,0,1.82,0.66,0,0.47,0.51,2.25,0.94,0,0,0,1.17,0,0,0,-0.01,0,0.17,0,0,0,2,0.75,0,2.59,1.57,165.47,0.65,0.75,12.11,-34.59,0,2.52,0,0,0.23,376.63,1,12.21,0,0,1.61,0,160.01,0 +UMLKV0111,L,PROPADIENE,C3H4,Diolefin - has two C=C double bonds,,463-49-0,10037,C=C=C,0.228,0,0,6.90E+31,-2.21,-1.79,0,0,0,0,0,0.17,0,0,0,0,-0.17,0,0,0,0,0,0,8.34E+32,0.57,0,0,0,0.21,-10.54,0.71,0,0,0,0,1.43,0,0,0,2.37,-1.56,33.9,0.18,326.77,2,0,0,0,0.35,0.88,0,0,0,0,1.6,2.37,0.41,0,0.83,0,2000000,0,0,0,0,0,2.39,0,5.46,0,0,0,3.92,2.03,0,1.83,0,0,0,0,1.17,0.96,0.09,0.5,0,3.13,1,0,0,4.02,0,0,0.53,31.26,0,0,0,0,0,0,23.36,0,0,0,0,1.85,0,0,3.44,24.91,0,0,0,0,1.91,0,0,0,1.37,0,1.87,0.75,7.12,0,0,217.66,0,0,4.17,0,0,0,0,0,0,0,0,0,-0.02,0,0,0,0.46,5.72,0,-10.54,2,0,3,0.93,-220.53,0,0,0,0,0,3,0,0.49,0.17,0,199.27,0,0,0,1.56,0,0,0,6,666666.67,5.77,0,0,0.75,0,0.31,0.41,0,0.58,0,0,0,0,0,184.92,49.5,0,-1,0,-0.05,0,0,0,0,-9.19,0,0,0,0,0,0,0,0,0,0.76,0,0,0,0,1,0,0,4,144.35,0,0.41,2.73,0,3,0.5,0,0.27,0,2.48,0,0,0,0,2000000,0,0,0,0.99,0,0,0.73,0,1.54,0.5,0,2.73,0.51,0,0.25,0,2.39,666666.67,0,11.28,1.79,2,0.21,1.6,14.26,0,0,6.75,0,2.14,0,0.55,0,16.17,0,0.46,4.35,0,0,-64.32,1,0.44,0,0,26.87,0,0,0,0,2.71,0,0.54,1,114.74,0,5.93,1.02,0,0,0.94,1.46,0,0.01,0,0.79,0,0.71,0,0,0,0,0,0,0,0,6.84,121.91,0,8.13,0,0,0,0,0,0,0,0,2,0,2.5,0,0,7.06,0,0,0,0.4,0,0,4.6,0,0,2.37,0,0,0,0,0,57.69,0,0,1.36,0,0,4.33,0,0,0,0,0,0,0.37,0,666666.67,0,2.73,0,0,0,0,-12.25,0,0,14.56,0,0.08,0,1.11,0,0.33,0,0.4,0,0,0,1.61,0.1,0,0,0,1.64,0,0,1.66,0,4.91,0,0,0,0,0,0,0.82,0.91,0,0,0,0.25,0,0,1.03,-118.6,0,0,0.25,0,134.95,0,0.03,0,0,1.14,0,-0.99,0,2.2,1.38,0,-0.22,0,0,2.73,0,0.02,0,666666.67,0,0,0,0,0,0,0,0,0,0,0,-1,0,-0.04,0,0.83,0.31,0,1,0.94,20.78,0,0,0,2.37,0,0,0,0,0,0,0,0,54.19,0,0,0,0,0.8,40.03,1,0,0,0,0,14.5,0.03,0,0,0,0,0,0,1.21,0,0,4.85,0,0,0,0,0,48.43,0,0.02,0,0.49,0,0.91,12.07,0,0,0.75,0,0,2.03,0,0,0,6,1.57,0,0.03,0.4,0,0,0,0.43,0,0.51,0,0,2.83,0.35,0.4,1.79,1,0.44,0,0.52,0,-3.82,0,0.25,0,0,0.6,0,0,0,0.5,4.5,0.33,-0.29,0,0,3,0.15,0,0.01,0,0,0,0,0,0,0.12,0,207.54,1.79,0,0.08,3.33,458.95,0,0.12,-0.27,0,0,0.96,0,0,0,0.74,1.83,0,3.5,0,0,0,0,0,0,0,2.1,0,0,0,0,3,0,1,5.55,0,0,0,0,1394.89,1.38,0,0,0.64,13.88,0,0,0,0.03,0,22.24,0,0,0,0,0,2.2,0.94,0,0,0,10.45,0,0,0.91,0,0,3.99,1120.05,4.73,0,0,0,0.41,1.95,0,3.5,0,0,0,21,15.47,0,0.07,0,0,0,0.69,3.35,0,38.19,0,2.25,0,0,0,1,0,0.03,0.13,0.75,0,0,0,0,0,0.06,0,26.35,0,2.44,0,3.35,2.22,2.39,0,0.88,0,0,0,0,2000000,194.72,0,0,0,3.89,0,0.64,0,0,0,0.03,2.39,0,0,0,0,0,1,0,0,1.24,3,0,0,1.59,2.83,0,0,0.03,0,0,0,2.01,0.85,0.62,0,0.7,0.75,0,1.14,0,4.57,0,-0.35,0,0,0,0,0,0,4.08,0,612.49,0,0,165.4,0,0,0,0,0,0,0,0,0,0.08,0,0,0,0,3,0,0,0,0,2000000,0,0.46,0.35,0,0,0,0,0.67,0,0.51,0,0,0,2.73,666666.67,0,0,0.77,0,4.35,0,0,0,0.03,3.37,1.34,1.44,0.49,6.72,41.35,3.13,3,0,0,0,0.13,0,0,-0.22,0.91,0,2000000,1,1.41,2.54,0,0,1.21,0,0,0,4.14,0,0,4.35,0,0,0,0,0,0,0.25,-0.01,0.52,0,0,0,0,0,0,0.4,4.35,0,2.81,52.8,-0.22,192.54,0,0,0.2,0,0,0,0,4.14,0,0,0,0,0,0,0,0,2.73,0,0,0,1,-0.02,1.46,0,0,0,0,0.94,0,0.25,0,0,0,0.5,0,-0.41,0,0,7.95,2.25,0,0,0,0,0.91,0.71,0.41,0,1.75,1.41,-0.17,0.51,3,6.45,1.37,1.37,0,0,0,0,0,1.61,0.03,-25.87,9.37,0.7,1.21,0,0.48,0,71.13,0.42,0.35,0,0,0,0,2.15,0,0,0,62.41,0,55.13,7.07,0,0,7.81,0,0,0,0.46,0,0,-0.22,0,0,0,0,0,0,4.17,0.25,0,2.73,0,0,1.42,666666.67,0,0,0,0,-0.25,0,0.02,7.54,0,0,1.78,0,0,0,944.63,0.33,6,0,0,0,0,2.16,0,0,0,0,0,0,0,0,0,0,0,0.17,0,0,0.4,0,-0.3,0,-8.36,0,0,0,2.71,0,666666.67,0,0,0,0.01,0,0,0.42,11.79,0,0.25,4.35,-1,0,2000000,1.21,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1.17,0,0,0,0,1,0,0,3.22,1.59,0,0,0,2.54,-2.08,2.06,27,0,4.44,0.33,336.96,0,0,0,0.79,1.17,0,0.25,0,0,1.87E+32,0,0.75,1.66,0,0,0.67,-10.54,3.08,0,1109.12,0.54,0,0,0.52,0,0,0,0,0,0,-6.59,-0.17,0,7,0,2.73,0,502.64,0,1.82,16.47,0.41,8.26,0,0,0,1.82,0,0,-0.54,-0.95,0.41,0,0,0.46,0,0,0,0.91,8.5,0,0,0,2,-0.22,0,6.83,0,0,0.92,0,0,0,4.73,0,0.01,0,0,0,6.25,0,0,2,0,-0.17,0,0,0.75,4.04,0,0,1.5,0,0,0,10.03,0,0.6,3.28,0,0.45,0,0,3,0,0.4,1.75,0,0,0,-0.33,0,4,0,0,3.66,725.26,0,0,0,-4.94,0.11,0,0,0.06,0.16,0.53,28.25,0,0,1.43,0,0,-0.17,0,0,0,43.55,0,0,0.35,0,0,0,0,0,0,0,0,0.26,266.04,0,0,0,-73.51,0,0,1.75,0,0,0,8.04,0,0,6.90E+31,0,0.46,0,3.13,0,0.04,0,385.93,11.47,29.65,0,0,88.95,28.47,0,0,0.3,0,4.35,0,0,0,0,0,666666.67,1.79,0,0.94,0,0.44,0,0,0,4.02,0,0.31,6.78,3.37,1.37,2.09,0,0.83,0,0,0,1.55,0,0,2.98,0,4,0,0,0,0,0.7,0,0,0,0,0,0,0,1.37,2.52,0,309.36,264.18,3.5,2.15,0,49.45,0.44,0,4.37,0.08,0.15,0,0,0,1.79,2.8,-39.53,0,0.17,0,0.79,0,2.58,0,9.65,0,0,0,27.82,0.82,0,158.45,0.07,1.72E+31,0,0,39.74,2.02,0,0,0,0.75,0,0,-29.65,0,2000000,0,-6.83,0,0,0,0,2,2.1,0,0,0,2.98,0,3.35,0,10.15,0.07,0,0,0,0.58,1,3.23,0,0,0.82,2.37,8.34E+32,6.9,0.83,0,666666.67,0,0,2.36,0,0,0,1.96,2.07,0.74,1.73,0,0,0,0,0,0,1.37,0.23,0.5,0,0.78,4,0,6.52,1.35,0,0,0,0.41,0,0,0.35,0,4.35,2,0,0,0,0,-1,0,0.41,0,2.73,0,0,436.86,0,1,212.01,0,0,0,0,2,0,0,0,0.38,0,0,0,4.45,0,0,0,0,0,0,0,0,0,0,0,3.35,0,0,0,3.33,0,2.35,6,0,0,0,12,0,0,0,0.75,0,1.79,0.12,0,0,0,0,-55.13,0,1.92,0,0.24,0,0,0,0,0,0,1.16,0,3.34,1.17,3.49,0,0,0,-10.54,0,1.73,1.72E+31,0,1,0,0,0,0,0,0,0,0,0,0.24,0,1.15,1.28,0,-10.54,0,5.46,55.17,2.16,0,0,0.54,0,0,0,0,0,0,0,0,2000000,1.79,0,0,1,1.06,0.04,1305.98,0,0.03,0,0,0.9,0,0,0.94,-1.17,0,0,0,0.94,2.89,0,0,0,0,11.47,2.47,2,4.35,-0.22,0,1.87E+32,0,119.63,0,9.85,1.39,0.35,13.08,0,0,0,0.47,0,0,0.67,0,0.62,0,1.45,0,0,0,1.14,0,0,-5.36,0.98,0.11,31.08,0,2.15,0,-0.03,1.03,0,0,0,4.35,0,0,1.75,0,31.6,1.48,0,0,171.15,7.26,0,0,0,0,1.16,0,-10.54,4.97,0,0,0,0,0.27,0.5,144.55,1.85,0,0,2.93,4.05,0,2.83,0,0,866.08,0,124.33,0,0,0,5.96,0,14.8,0,0,2.73,0.45,0.16,0,0,0,0,1.74,0.91,0,3.13,0,0,0,0.55,0,0,0.48,0,0.99,2.14,2.73,0,0,0,0,0,2.56,1.67,2.4,-0.01,2.87,0,1.42,0,0,0,0,2.74,0,0,2.25,1.75,0.53,-10.54,8.5,0,0,0,0,0,0,0,0,-0.01,0,0.75,0,0,0,0,0,0,2,0,0.67,0.12,0,0,8.4,0,0,0,0,0.16,0,1.21,0.86,0,0,0,0,0,-1.13,0,0,0,0,3.49,2.25,2.83,0,0,0,0,0,0,0.74,0,0.97,0,0,5.41,0,739.67,0.11,0,-1,6.66,0,2.73,0,0,4,0,0,0,0,0,0.27,0,0,68.34,0.86,1.98,0,0,0,-10.54,0,0,0,0,9.65,-0.02,0,0,2.73,0,0,0.14,-1.34,0,0,3.44,0,0.41,0,0,0,4.06,0,0,2.73,0,0,0,0,0,0,0,0,0,0,2000000,0,0,0,2.83,0,0,0,0.71,1.91,-11.02,153.12,0,0,3.92,0,0,0,0,0,0.08,0,1.87,0.27,0.71,56.16,0,2,0,0,0,0,0,-0.1,2.37,0.02,0,3.35,0,10.45,0,57.13,0,0,0,0,0,0.06,0.02,0,1.82,0.66,0,0.47,0.51,2.25,0.94,0,0,0,1.17,0,0,0,-0.01,0,0.17,0,0,0,2,0.75,0,2.59,1.57,165.47,0.65,0.75,12.11,-34.59,0,2.52,0,0,0.23,376.63,1,12.21,0,0,1.61,0,160.01,0 UMLKV0112,L,"1,2-BUTADIENE",C4H6,Diolefin - has two C=C double bonds,,590-19-2,11535,CC=C=C,0.2755,0,0,0.26,-4.21,-1.97,0,1.72,0,0,0,0.16,0,0,0,0,-0.1,0,0,0,0,0.11,0,0.23,0.4,0,0,0,0.19,-0.67,0.5,0,0,0,0,0.95,0,0,0,5.68,-1.75,45.23,-0.13,326.27,2,0,0,0,0.42,1.27,0,0,0,0,1.69,5.68,0.41,0,0.79,0,9.39,1,0,0,0,0,2.84,1.66,10.32,0,0,0,8.82,0.08,0,1.9,0,0,0,0,1.25,0.94,0.24,0.69,0,3.3,1.01,0,0,-4.81,0,0,1.72,56.14,0,0,0,0,0,0,21.68,0,0,0,0.04,6.81,9.85,0,0.96,54.49,0,0,0,0,2.95,0,0,0,3.4,0,2.64,-0.52,7.04,0,0,217.66,0,2.08,5.51,0,0,0,0,0,1,0,0,0.67,-0.01,0.99,0,0,-0.27,5.4,0,-0.67,2,0,4,0.93,-135.08,0,0,0,0,0,4,0,0.71,0.16,0,188.06,0,1.88,0,3.08,0,0,0,14,9.34,6.63,0,0,1.12,0.5,1.21,0.08,0,0.56,0,0,0,0,0,162.21,70.47,0,-0.25,1,-0.04,0,0,0,0,-5.54,0,1,0,0.63,0,0,0.3,0.41,0,0.61,0,0,0,0,-0.69,0,0,7,144.35,0,1.47,6.8,0,3.5,0.33,0,0.27,0,3,0.05,0,0,0,37.37,0,0,0,2.01,0,0,-0.62,0.67,2.08,0.71,0,6.8,0.5,0,0.24,0,3.26,2.35,0,15.34,1.9,1,0.37,0.27,20.16,0.11,0,6.79,0,1.77,0,0.57,0,19.12,0,1.98,1.45,0,0,-72.04,2,0.94,0,0,49.03,0,0,0,0,3.41,0,0.73,1,120.52,0,5.23,8.94,0,0,1.28,1.55,0,-0.01,0,0.74,0,1.22,0,0,0,0,0,0,0,1109.51,26.46,375.89,0.44,15.15,0,0,0,0,0,0,0,0,3,0.24,6.96,2.67,0,7.06,0,0,0,0.4,0,0,6.4,0,0,5.68,0,0,0,0,0,128.16,1.34,0,3.24,0,0,4.67,0.19,0,0,0,0,0,3.47,0,9.34,0,6.8,0,0,0,0,-9.01,0,0,17.21,0,0.33,0,1.08,0,0.13,0,0.38,0,2.16,0,1.79,0.28,0,0.19,0,1.72,0.05,0,0.08,0,6.87,0,0,0,0,0,0,0.27,1.7,0,0,0,0.49,0,0,0.5,-72.64,0,4.67,0.23,0,136.5,0,1.03,0,0,0.08,0.19,-0.6,0,2.71,2.65,0,-0.17,0,0,5.16,0,0.14,1,2.11,0,0,0,0,0.19,0,0,0,0,0.99,0,-0.25,0,-0.02,0,0.79,0.24,0,1.01,0.89,10.19,0,0,0,5.68,0,0,0,0,0,0,0,0,117.27,0,0,0,0,0.74,54.05,0.64,0,0,0,0,19.11,1.03,0,0,0,0,0,0,1.21,0,0,5.99,6.1,0,0,0,0,219.95,0,0.15,0,0.44,0,1.7,6.62,0,0,0.69,0.1,0,2.56,0.09,0,0,10,1.66,0.12,1.03,0.41,0,0,0,0.37,0,0.45,0,1.03,2.38,0.58,0.4,3.47,2,0.8,0,0.27,0,-1.3,0,0.17,0,0,0.4,0,0,0,0.33,3.39,0.28,-0.32,0,0,4,0.57,0,0,0,0,0,0,0,0,0.61,0,290.56,3.47,0.19,0.08,3.43,1205.19,0,0.14,-0.27,0,0,2,0,0,0,0.68,0.68,0,14.46,6.72,0,0,0,0,0,0,2.61,0,0,0,0,4,0,0.5,6.17,0,0,0,0,1880.57,2.37,0,0,1.48,17.06,0.58,0,0,0.74,0,-15.22,0,0,0,2,0,2.83,0.08,0,0.05,0,10.8,0,0,1.7,0,0,37.14,1616.68,8.58,0,0,0.33,1.32,2.4,0,4.55,0,0,0,30.5,8.11,0,0.23,0,0,0,-0.3,3.18,1.96,90.76,0.05,2.56,0.02,0,0,1.01,0,0.02,0.3,-0.52,0,0,1.34,0,0,0.05,0.22,28.65,31.39,3.29,0,3.45,3.37,0.94,0,0.84,0,0,0,0,37.37,377.34,0,0,0,5.19,0,0.7,0,0,0,1.03,3.26,0.12,0,0,0,0,0.99,0,0,1.44,2.35,0,0,0.42,5.17,0,0,1.03,0,0,0,2.08,0.52,1.16,0,0.7,0.69,0,2.85,0,6.15,0,-0.06,0.3,0,0,0,0.41,0,5.63,0,1600.28,0,0,-198.11,0,1,0,0,0,0.45,0,0,1.72,-0.04,0,0,0,0,3,0.33,0,0,0,37.37,0,9.3,0.41,0,0,0,0,0.67,0,0.5,0,0,0,5.16,9.34,4.67,0,0.61,1,0.9,0,0,0,0.67,0.56,1.31,2.45,0.8,7,-28.3,3.3,3,0,0.33,0.02,0.3,0,0,-0.17,1.7,0,37.37,1.01,1.91,2.44,0,0,2.96,0,0,0,7.51,0.2,0,0.85,0,0,0,0,0,0,0.25,-0.01,1.66,0,0,0,0,0,0,0.56,1.45,0,2.34,75.83,-0.13,291.03,0,0.05,0.2,0,0,0,0,5.39,0,0,0,0,0,0,0.67,0,6.8,0,0,0.28,2.14,-0.12,0.94,0,0,0,0,0.94,0,2.56,0,0,0,0.5,0,-0.12,0,0,11.04,2.56,1.34,0,0,0,1.7,0.64,0.41,0.03,1.13,1.91,-0.1,0.5,4,9.18,3.4,3.4,0,0,0,0,0,1.95,1.03,-42.67,13.12,0.7,1.21,0,0.67,0,74.35,0.43,0.29,0.41,0.17,0,0,2.65,0,0,0.05,58.32,0,54.03,7.05,0,0.17,8.58,0,0,0,1.26,0,0,-0.17,0,0,0,0,0,0,5.67,0.24,0,6.8,0,0,1.51,9.34,0,0,0.67,0,-0.06,0.16,-0.02,7.58,0,0,6.46,145.24,0,0,1774.53,0.76,9,0.07,0,0,0,0.42,0,0,0,0,0,0,0,0,0,1.61,0,0.23,0,0,1.3,0,-0.22,0,-10.54,0.97,0,0,2.59,0,9.34,0,0,0,0.12,0,0,0.37,11.79,1.88,0.24,1.45,-0.25,0,8.45,1.16,0,0,2.49,0,0,0.11,0,0,0,0,0,0,0,216.12,0,0,0,0,0,0,1.25,0.63,0,864.06,0,0.5,0,0,4.23,1.69,0,0,0,3.4,-0.58,3.43,30.5,0,8.02,0.38,505.43,0,0,0,1.08,1.25,0,0.28,0.08,0,0.21,0,-0.52,1.75,0,0,0.5,-0.67,4.31,0,2065.12,0.38,0,0,0.57,0,0,0,0,0,0,-4.84,-0.1,0,10,0,6.8,0,486.7,0.45,2.58,8.86,1.54,22.44,0,0,0,2.35,0,0,-0.36,-0.13,1.31,0,1.58,0.76,0,0,0,1.7,7.62,0,0,1.22,3,-0.17,0,5.22,0.01,0,0.92,0.19,0,0,8.58,0,0.01,0,0,0,3.3,0,0,3,0,-0.1,0,0.33,0.42,2.93,0,0,2,0,0,0.05,15.05,0,1.72,3.07,19.37,0.43,0,0,2.35,0,0.83,1.13,1,0,0,-0.36,0,7,0,0,3.48,661.37,0,0,0,-2.98,0.17,0,0,0.1,0.6,0.42,29.25,0,0.08,0.68,0,1.21,-0.1,0,0,0,65.33,1.36,0,0.8,0,0,1.34,0,0,0.11,0,0,0.33,275.8,0,0,0,-81.05,0,0,1.13,0,0,0,10.8,0,0,1.36,116.22,0.69,0,3.3,0,0.06,0,540.31,17,29.06,0,0,-106.54,70.4,0,0,0.48,0,1.45,0,0,0,0,0,9.34,3.47,0,0.97,0,0.92,0,0,0,7.32,0,0.78,9.66,3.47,3.4,2.08,0,0.79,0,0,0,1.45,0,0,8.09,0,15,0,0,0,0,0.72,0,0,0,0,0,0,0,3.4,2.94,4,313.19,399.67,4.71,0.4,0,91.78,0.88,0,6.56,0.63,0.15,0,0,0,3.47,5.21,-43.58,1,0.17,0,0.62,0,3,0,26.46,0,0,0,29.03,0.76,0,158.86,-0.02,1.21,0,0.45,76.35,1.18,0,1.57,0,-0.52,1.72,0.01,-7.26,0,37.37,0,-17.05,0,0,0,0,2,0.27,0,0,0,8.03,0,3.49,0,13.82,0.24,0,0,0,1.7,1.5,19.82,0,0,1.18,5.68,1.24,9.71,0.8,0,2.11,0,0,4.46,0.25,0,0,3.07,3.29,1.13,2.42,0,0,0,0,0,0,3.4,0.4,0.5,0,1.06,10,0,9.28,2.18,0,0,0.52,1.34,0,0,0.41,0,1.45,2,0,0.02,0,0,-0.25,0,1.45,0,6.8,0,1.76,583.15,0,0.88,296.03,0,0,0,0,2.83,0,0,0,0.32,0,0,0,10.8,40.31,0,0,0,1.82,0,0,0,0,0,0,0.58,0,0,0,0.33,0,1.34,10,0,0.19,0,23.5,0,0,0,-0.52,0,3.47,0.13,0,0.05,0,0,-13.51,0,2.78,0,0.27,4.75,184.92,0,0,0,0.11,2.87,0,3.53,1.25,3.58,0,0,0,0,0,2.58,0.22,0,2,0,0,0,0,0,0,0,0.48,0,-0.01,0,1.18,1.47,0,-0.67,0,10.32,72.47,2.65,1.29,0,0.73,0,0,0,0,186.5,0,0,0,37.37,3.47,0,0,1,1.09,0.67,1958.97,0,0.03,0,0,0.85,0,0,0.07,-0.26,0,0,0,0.94,4.11,0,0,0,0,17.27,-2.28,1,0.85,-0.17,0,1.2,0,172.59,0,7.56,1.2,0.42,15.34,1,0,0,0.46,0,0.2,0.5,0,-0.33,0,1.38,0.07,0,0,1.21,0.7,0,-3.28,2.65,0.11,90.84,0,1.12,0,-0.03,0.95,0,0,0,1.45,1,0,1.13,0,68.98,3.99,0,0,235.36,7.26,0,0,0,0,1.17,0,0,5.66,0,0,0.51,0,0.5,0.71,227.08,4.03,0,0,4.16,7.36,0,3.61,0,0.5,1299.12,0,635.85,0,0,0,6.66,0,14.77,0.51,0,6.8,0.59,0.23,0,0,0,0,3.81,0.83,0,3.3,0,0,0.1,0.55,0,0,0.68,0,0.97,1.77,6.8,0,0,0,0,0,3.3,1.67,3.26,-0.01,4.1,0,1.16,0,0,0,0,3.21,0,0,1.76,1.13,0.38,-0.67,9.5,0,0,0,0,0,0,0,0,-0.01,0,1.08,0,0,0,0,0.33,0,1,0,0.45,0.14,0,0.28,8.6,0.87,0,0,0,0.17,0,2.16,0.66,0,0,0.27,0,0,-0.25,0,0,0,0,1.21,2.56,3.76,0,0,0,0,0,0,-0.89,0,0.97,0,0,4.16,0,1135.45,0.1,31.08,-0.25,17.27,6,6.8,0,5.25,6,0,0,0,0,0,0.27,0,0,70.64,0.82,2.7,0,0.26,0,-0.67,0,0.17,0,0,23.71,-0.01,0.5,0,6.8,0,0,0.14,-0.33,0,0,3.54,1.37,1.58,1.88,0,0,62.57,0,0,6.8,0,0,0,0,0,0,0,0,0,0,8.45,0,0,1.76,5.17,0,0,0,0.71,2.78,-0.53,160.03,36.02,0,4.09,1.76,0,0,0,0,0.08,0,2.55,0.46,1,56.16,0,2,0,0,0,0,0,-0.11,5.68,0.4,0,0.46,0,11.1,0.67,98.81,0,0,0,0,0,0.05,0.05,0,2.58,0.64,0,0.94,0.5,1.76,0.96,0,0,0.05,1.25,0,0,0,0,0,0.17,0,0,0,3,0.69,0,2.6,0.4,168.83,0.79,0.4,22,-38.74,0,1.21,0,0,2.34,396.31,1.01,12.21,0.35,1.34,1.95,1.02,161.67,0 UMLKV0113,L,"1,3-BUTADIENE",C4H6,Diolefin - has two C=C double bonds,dienes,106-99-0,7845,C=CC=C,0.2033,0,0,0.56,-3.44,-1.97,0,1.48,0,0,0,0.21,0,0,0,0,-0.31,0,0,0,0,0.11,0,0.5,0.48,0,0,0,0.21,0,0.5,0,0,0,0,1.95,0,0,0,6.18,-4.81,45.23,-0.04,325.76,4,0,0,0,0.02,1.21,0,0,0,0,1.7,6.18,0.41,0,0.79,0,6.27,1,0,0,0,0,2.88,1.41,10.32,0,0,0,8.01,0.08,0,1.7,0,0,0,0,1.25,0.94,0.22,0.81,0,3.36,1.25,0,0,-1.75,0,0,1.47,61.13,0,0,0,0,0,0,20.68,0,0,0,0.16,8.62,5.29,0,1.44,54.62,0,0,0,0,2.95,0,0,0,3.56,0,2.53,-0.17,6.99,0,0,217.66,0,2.19,5.51,0,0,0,0,0,2,0,0,0.67,-0.01,0.53,0,0,-1.28,5.4,0,0,2,0,4,0.93,-63.04,0,0,0,0,0,4,0,0.41,0.21,0,188.06,0,0,0,2.76,0,0,0,14,1.73,6.61,0,0,1.12,0.38,1.21,0.08,0,0.56,0,0,0,0,0,169.02,70.47,0,-0.1,1,-0.04,0,0,0,0,-16.51,0,0,0,0.52,0,0,0.16,0.28,0,0.57,0,0,0,0,-0.22,0,0,7,144.35,0,4.53,7.12,0,4.5,0.33,0,0.11,0,2.89,0,0,0,0,6.92,0,0,0,2.39,0,0,-0.38,0.67,2,1.44,0,7.12,0.45,0,0.36,0,3.44,1.57,0,15.34,1.9,2,0.24,0.11,20.29,0.13,0,6.79,0,2.65,0,0.59,0,21.24,0,1.46,0.77,0,0,-198.11,2,0.94,0,0,55.34,0,0,0,0,3.41,0,0.77,0,105.61,0,6.4,6.56,0,0,1.27,1.55,0,-0.01,0,0.65,0,1.15,0,0,0,0,0,0,0,739.67,19.22,295.29,0.44,15.38,0,0,0,0,0,0,0,0,3,0.21,8.46,1.78,0,7.12,0,0,0,0,0,0,6.4,0,0,6.18,0,0,0,0,0,124.19,0.94,0,2.72,0,0,4.89,0,0,0,0,0,0,1.92,0,1.73,0,7.12,0,0,0,0,-9.01,0,0,17.06,0,0.78,0,0.97,0,0.38,0,0.37,0,1.99,0,1.79,1.48,0,0,0,1.72,0,0,0.28,0,6.87,0,0,0,0,0,0,0.27,1.78,0,0,0,0.47,0,0,0.9,-33.9,0,4.92,0.18,0,152.26,0,0.86,0,0,0.29,0,-0.28,0,2.71,1.92,0,-0.17,0,0,5.16,0,0.53,1,2.11,0,0,0,0,0,0,0,0,0,0.53,0,-0.1,0,-0.07,0,0.79,0.32,0,1.25,0.9,14.13,0,0,0,6.18,0,0,0,0,0,0,0,0,112.07,0,0,0,0,0.74,54.05,0.61,0,0,0,0,19.85,0.86,0,0,0,0,0,0,1.21,0.33,0,5.99,4.06,0,0,0,0,221.99,0,0.47,0,0.42,0,1.78,4.24,0,0,0.69,0.16,0,2.66,0.25,0,0,10,1.66,0.1,0.86,0.28,0,0,0,0.5,0,0.45,0,0.01,2.5,0.98,0.4,3.63,2,1.15,0,0.27,0,1.12,0,0.17,0,0,0.4,0,0,0,0.33,3.56,0.28,-0.89,0,0,4,0.42,0,-0.02,0,0,0,0,0,0,0.46,0,290.56,3.63,0,0.08,3.41,1267.36,0,0.14,-0.29,0,0,1.81,0,0,0,0.67,1.4,0,12.12,6.72,0,0,0,0,0,0,2.7,0,0,0,0,4,0,0.5,6.13,0,0,0,0,1880.57,1.37,0,0,0.95,17.01,0.56,0,0,0.59,0,-4.84,0,0,0,1.81,0,2.83,0.08,0,0,0,14.19,0,0,1.78,0,0,27.61,1616.68,8.58,0,0,0,1.68,2.4,0,4.55,0,0,0,32,9.25,0,1.17,0,0,0,-0.21,2.71,1.91,56.17,0,0,0.07,0,0,1.25,0,0.03,0.36,-0.17,0,0,0.94,0,0,0.05,0.22,25.82,33.03,3.05,0,3.43,3.14,0.94,0,0.85,0,0,0,0,6.92,387.42,0,0,0,5.19,0,0.64,0,0,0,0.86,3.03,0,0,0,0,0,0.82,0,0,1.42,2.33,0,0,0.02,5.17,0,0,0.86,0,0,0,2.08,0.64,1.56,0,0.7,0.68,0,2.39,0,6.15,0,-0.28,0.36,0,0,0,1.46,0,5.63,0,1970.12,0,0,-72.04,0,1,0,0,0,0.45,0,0,1.47,-0.17,0,0,0,0,4,0,0,0,0,6.92,0,6.57,0.38,0,0,0,0,0.55,0,0.45,0,0,0,5.16,1.73,4.92,0,0.57,1,0.73,0,0,0,0.76,1.01,1.31,2.3,0.58,6.92,-9.01,3.36,4,0,0.33,0.01,0.36,0,0,-0.17,1.78,0,6.92,1.25,1.91,2.06,0,0,2.48,0,0,0,6.35,0.17,0,0.85,0,0,0,0,0,0,0.24,-0.01,1.41,0,0,0,0,0,0,1.01,0.77,0,2.79,75.83,-0.4,289.18,0,0.16,0.17,0,0,0,0,5.5,0,0,0,0,0,0,0.67,0,7.12,0,0,1,2,-0.17,0.46,0,0,0,0,0.94,0,1.58,0,0,0,0.5,0,-0.44,0,0,11.04,0,0.94,0,0,0,1.78,0.64,0.41,0,0.94,1.91,-0.31,0.45,4,9.18,3.56,3.56,0,0,0,0,0,1.95,0.86,-42.76,13.12,0.7,1.66,0,0.79,0,74.77,0.43,0.29,0.28,0,0,0,2.73,0,0,0,58.32,0,54.03,7.05,0,0,10.1,0,0,0,1.9,0,0,-0.17,0,0,0,0,0,0,5.67,0.36,0,7.12,0,0,1.5,1.73,0,0,0.67,0,-0.02,0.16,-0.01,7.58,0,0,6.23,152.8,0,0,1827.09,0.56,9,0.11,0,0,0,0.4,0,0,0,0,0,0,0,0,0,1.61,0,0.24,0,0,1.06,0,-0.22,0,-11.14,0.64,0,0,2.19,0,1.73,0,0,0,0.38,0,0,0.29,11.79,0,0.24,0.77,-0.1,0,8.45,0.68,0,0,2.12,0,0,0,0,0,0,0,0,0,0,144.08,0,0,0,0,0,0,1.25,0,0,908.98,0,1.5,0,0,4.23,1.7,0,0,0,3.14,-2.56,3.12,32,0,6.73,0.38,505.43,0,0,0,1.14,1.25,0,0.28,0,0,0.47,0,-0.17,1.75,0,0,0.5,0,4.01,0,1848.4,0.46,0,0,0.68,0,0,0,0,0,0,-4.84,-0.31,0,10,0,7.12,0,481.49,0.45,2.58,10.25,5.93,18.89,0,0,0,2.35,0,0,-0.26,0.09,1.47,0,1.31,0.56,0,0,0,1.78,10,0,0,1.57,3,-0.17,0,5.94,0.01,0,0.92,0,0,0,8.58,0,0.01,0,0,0,6.72,1,0,3,0,-0.31,0,0,0.4,3.2,0,0,2,0,0,0,15.05,0,1.48,2.95,19.37,0.41,0,0,2.67,0,0.68,0.94,2,0,0,-0.36,0,7,0,0,3.01,618.81,0,0,0,-8.88,0.21,0,0,0.1,0.44,0.4,32,0,0.29,1.4,0,1.17,-0.31,0,0,0,65.33,1.31,0,0.58,0,0,0.94,0,0,0,0,0,0.36,276.85,0,0,0,-81.05,0,0,0.94,0,0,0,14.19,0,0,1.72,77.48,0.4,0,3.36,0,0.06,0,540.31,11.59,29.06,0,0,-38.74,83.84,0,0,0.54,0,0.77,0,0,0,0,0,1.73,3.63,0,1.27,0,0.78,0,0,0,6.21,0,0.83,9.66,3.45,3.56,2.13,0,0.78,0,0,0,1.34,0,0,9.66,0,16,0,0,0,0,0.88,0,0,0,0,0,0,0,3.56,2.97,4,344.62,308.98,4.71,0.4,0,85.46,0.92,0,6.56,0.52,0.13,0,0,0,3.63,4.55,-43.58,0,0.21,0,0.58,0,3,0,19.22,0,0,0,32.28,0.77,0,154.03,-0.11,1.51,0,0.9,63.07,0.7,0,2.04,0,-0.17,1.41,0.06,-2.82,0,6.92,0,-13.21,0,0,0,0,2,0.27,0,0,0,9.58,0,3.42,0,13.82,1.24,0,0,0,1.41,1.5,14.58,0,0,1.18,6.18,1.56,9.71,0.79,0,2.11,0,0,3.93,0.89,0,0,2.87,3.43,1.22,2.42,0,0,0,0,0,0,3.56,0.44,0.5,0,0.79,10,0,9.28,2.07,0,0,0.78,1.95,0,0,0.28,0,0.77,2,0,0.02,0,0,-0.1,0,4.2,0,7.12,0,3.28,583.15,0,1.13,291.2,0,0,0,0,2.83,0,0,0,0.45,0,0,0,11.69,26.87,0,0,0,1.44,0,0,0,0,0,0,0.98,0,0,0,0.78,0,1.86,10,0,0,0,28,0,0,0,-0.17,0,3.63,0.15,0,0,0,0,-5.25,0,2.6,0,0.27,4.99,184.92,0,0,0,0,2.41,0,1.96,1.25,3.58,0,0,0,0,0,2.43,0.48,0,2,0,0,0,0,0,0,0,0.5,0,-0.28,0,1.18,2,0,0,0,10.32,72.47,2.8,1.67,0,0.87,0,0,0,0,124.33,0,0,0,6.92,3.63,0,0,1,1.11,0.63,1958.97,0,0.05,0,0,0.85,0,0,0.11,-0.01,0,0,0,0.46,3.82,0,0,0,0,12.15,-1.92,2,0.85,-0.17,0,1.5,0,127.18,0,7.31,1.56,0.4,15.17,1,0,0,0.46,0,0.17,0.75,0,-0.24,0,1.38,0,0,0,1.21,0,0,-1.53,1.92,0.13,72.91,0,0.87,0,-0.04,1.8,0,0,0,0.77,0,0,0.94,0,39.3,4.75,0,0,230.19,7.26,0,0,0,0,1.28,0,0,6,0,0,0.65,0,0.38,1.44,181.8,4.76,0,0,3.86,6.23,0,3.61,0,0.5,1299.12,0,583.28,0,0,0,6.63,0,15.23,0.6,0,7.12,0.59,0.16,0,0.01,0,0,3.09,0.85,0,3.36,0,0,0.13,0.6,0,0,0.8,0,0.97,2.65,7.12,0,0,0,0,0,3.3,1.67,3.02,-0.02,3.82,0,0.68,0,0,0,0,3.06,0,0,1.64,0.94,0.45,0,10,0,0,0,0,0,0,0,0,-0.01,0,1.07,0,0,0,0,0,0,2,0,0.55,0.2,0,0.15,8.6,0.87,0,0,0,0.29,0,1.99,0.61,0,0,0,0,0,0.15,0,0,0,0,1.66,0,3.76,0,0,0,0,0,0,-0.32,0,0.97,0,0,4.36,0,1352.16,0.14,31.08,-0.1,12.15,4,7.12,0,3.5,6,0,0,0,0,0,0.27,0,0,76.2,0.83,2.85,0,0.21,0,0,0,0,0,0,13.71,0,0.5,0,7.12,0,0,0.17,-0.13,0,0,3.53,1.09,1.31,0,0,0,52.49,0,0,7.12,0,0,0,0,0,0,0,0,0,0,8.45,0,0,1.64,5.17,0,0,0,0.71,2.57,-14.69,164.18,36.02,0,3.72,1.64,0,0,0,0,0.28,0,2.69,0.92,1,56.16,0,3,0,0,0,0,0,-0.14,6.18,0.43,0,0.92,0,13.8,0.67,103.89,0,0,0,0,0,0.05,0.04,0,2.58,0.64,0,0.65,0.45,1.64,1.44,0,0,0.18,1.25,0,0,0,0,0,0.22,0,0,0,3,0.69,0,2.85,0,168.9,0.94,0.4,18.5,-106.54,0,1.21,0,0,1.5,334.71,1.25,12.21,0.44,0.94,1.61,1.02,161.67,0 UMLKV0114,L,"CIS-1,3-Pentadiene",C5H8,Diolefin - has two C=C double bonds,,1574-41-0,643785,CC=CC=C,0.2673,0,0.98,0.18,-3.17,-2.07,0,0.4,0,0,0,0.14,0,0,0,0,-0.21,0.63,0,0,0,0.07,0,0.15,0.46,0,0,0,0.21,-1.51,0.45,0,0,0,0,1.41,0,0,0,10.21,-4.79,52.65,-0.03,325.78,4,0,0,0,0.12,1.6,0,0,0,0,1.75,10.21,0.42,0,0.83,0,24.11,2,0,0,0,0,3.09,0.27,16.58,0,0.03,0,7.95,0.08,0,1.8,0,0,0,0,1.3,0.52,0.25,0.81,0,3.46,1.19,0,0,-2.14,0,0,2.22,84.71,0,0,0,1.02,0,0,20.83,0,0,0,0,10.33,26.55,0,0.94,103.69,0.98,0,0,0,4.09,0,0,0,6.23,0,3.05,-0.12,7.01,0,0,217.66,0,4.06,6.19,0,0,0,0,0,3,0,0,-0.19,-0.01,2.04,0,0,-0.93,5.24,0,-1.51,2,0,5,0.93,-75.93,0,0,0,0,0,5,0,0.62,0.14,0,182.02,0,1.96,0,4.57,0,0,0,24,3.61,7.32,0,0,1.32,0.27,1.21,0.24,0,0.55,0,0,0,0,0,164.87,91.45,0,-0.08,1.8,-0.03,0,0,0,0,-10.95,0,1,0,0.08,0,0,0.55,0.45,0,0.59,0,0,0,0,-0.15,0,0,10,144.35,0,5.12,12.46,0,5,0.5,0,0.26,0,3.33,0.01,0,0,0,18.04,0,0,0,2.88,0,184.92,-0.02,-0.19,2.61,0.93,0,12.46,0.44,0,0.25,0,4.32,4.82,0,19.35,2.01,1,0.37,0.27,26.2,0.11,0,6.8,0,2.67,0,0.65,0,18.53,0,2.68,1.45,0,0,-197.15,3,0.94,0,0,97.67,0,0,0,0,4.12,0,0.97,0,116.51,0,5.23,16.79,5.91,0,1.46,1.61,0,0,0,0.69,0,1.65,0,0,0,0,0,0,0,1690.2,39.35,433.4,0.78,22.39,0,0,0,0,0,0,0,0,4,0.46,11.88,7.79,0,7.1,0,0,0,0.16,0,0,8.19,0,0,10.21,0,0,0,0,0,244.08,0.98,0,4.77,0,0.04,5.05,0.05,0,0,0,0,0,2.23,0,3.61,0,12.46,0,0,0,0,-7.1,0,0,19.37,0,1.13,0,1.04,0,0.2,0,0.41,0,1.21,0,1.95,1.02,0,0.05,0,1.77,0.01,0,0.08,0,8.85,0,0,0,0,0,0,0.27,2.49,0,0,0,0.76,0,0,0.44,-40.83,0,5.05,0.17,0,147.61,0,1.87,0,0,0.37,0.05,-0.34,0.61,3.04,3.03,0,-0.13,0,0,8.29,0,0.38,2,400000.85,0,1109.51,0,0,0.05,0,0,0,199.82,8.32,0,-0.08,0,-0.05,0,0.83,0.27,0,1.19,0.93,6.91,0,0,0,10.21,0,0,0,0,0,0,0,0,229.15,0,0,1,0,0.8,68.06,0.95,0,0,0,0,24.47,1.87,0,0,0,0,0,0,0.74,0.25,0,6.61,65.62,0,0,0,0,404.6,0,0.4,0,0.46,0,2.49,3.14,0,0,0.75,0.13,0.53,2.88,0.06,0,6,14,1.72,0.22,1.87,0.77,0,0,0,0.45,0,0.39,0,1.35,2.2,1.35,0.94,6.23,2,1.25,0,0.07,0,-0.09,0.01,0.13,0,0,0.04,0,0,0,0.25,3,0.25,-0.88,0,0,5,0.71,0,-0.02,0,0,0,0,0,0,0.91,0,372.51,6.23,0.05,0.7,3.48,2097.25,0,0.14,-0.29,0,0,2.43,0,0.16,0,0.74,0.67,0,18.15,6.92,0,39.73,0,0,0,0,2.92,0,0,0,0,5,0,1,6.65,0,0,0,0,2366.25,2.29,0,0,1.85,19.8,-0.39,0,0,1.57,0,-3.38,0,0,0,0.94,0,3.22,0.08,0,0.01,0,11.95,0,0,2.49,0,0,77.9,2113.31,13.52,0,0,0.32,2.68,2.71,0.05,5.11,0,0,0,41,12.63,1,0.81,0,0.14,0,-0.07,2.74,3.93,82.1,0.01,0,0,0,0,1.19,0,0.03,0.46,-0.12,0,0,0.98,0,0,0.04,0.22,26.46,35.02,4.61,0,3.5,4.68,0.94,183.83,0.88,0,0,0,0,18.04,570.03,0,0,0,5.94,0,0.69,0,1.61,0,1.87,4.58,1.05,0,0,0,0,0.86,0,0,1.61,2,0,0,0.45,8.29,0,0,1.87,0,0,0,2.11,0.4,2.1,0,0.7,0.75,0,4.25,0,7.03,0,-0.1,-0.16,0,0,0,0,0,7.17,0,2926.12,0,0,-87.92,0.44,2,0,0,0,0.39,0,0.06,0.45,-0.13,6.72,0,0,0,4,0.32,0,0,0,18.04,0,15.22,0.41,0,0,0,0.35,0.58,0,0.44,0,0,0,8.29,3.61,9.38,0,0.59,2,1.59,0,0,0,0.99,0.4,1.29,3.64,0.82,6.98,-6.28,3.46,4,0,0.5,0.03,0.46,0,0,-0.13,2.49,0,18.04,1.19,2.41,2.11,0,0,4.38,0,0,0,10.37,0.33,0,7.25,1.61,0,0,0,0,0,0.25,-0.01,2.16,6.01,0,0.04,0,0,0,1.31,1.45,0,1.66,98.86,-0.27,392.09,0,0,0.18,0,0.13,0,0,6.68,0,0,0,17.91,33.3,0,-0.19,0,12.46,0,0,0,1.93,-0.13,0.94,0,0,0,0,1.39,0,1.86,0,1093.58,0,0.5,0,-0.25,0,0,14.13,0,0.98,0.89,0,0,2.49,0.6,0.42,0.02,0.98,2.41,-0.21,0.44,5,11.9,6.23,6.23,0,0,0,0,0,2.2,1.87,-46.55,16.82,0.7,1.86,0,0.79,2.63,76.3,0.44,0.26,0.4,0.12,0,0,2.95,0,0,0.79,56.11,0,53.28,7.03,0,0.12,9.65,0,0,0,2.92,0,0,-0.13,0,0,0.63,0,0,0,6.48,0.25,0,12.46,0,0,1.56,3.61,0,0,-0.19,0,-0.02,-0.04,-0.01,7.6,2.67,0,13.25,383.86,0,0,2656.99,0.8,12,0.94,0,5.91,0,0.45,0,0,0,0,0,0,0,0,0,1.95,0,0.3,0,0,1.99,0,-0.17,0.4,-8.87,-0.45,0,0,2.24,0,3.61,0,0,0,0.27,0.98,0,0.27,11.79,1.96,0.24,1.45,-0.08,0,2000004.23,0.44,0,0,6.28,0,0,0.08,0,0,0,0,0,0,0,-99.91,0,0,0,0,0,0,1.3,1.18,0,847.72,0,1,0,0,4.84,1.74,0,0,0,4.72,-1.21,3.44,36,0,11,0.4,673.91,0,0,0,1.43,1.3,0,0.26,0.06,0,0.15,0,-0.12,1.8,0,0,0.4,-1.51,5.7,0,2804.4,0.44,1.07,0,0.59,0,0,0,0,0,0,-3.82,-0.21,0,13,0,12.46,0,477.99,0.43,3.32,13.45,6.32,30.21,0,0,0,2.74,0,0,-0.15,0,2.49,0,0.08,0.8,0,0,0,2.49,9.04,0,0,1.54,4,-0.13,0,5.04,0,0,0.92,0.13,0,0,13.52,0,0.01,0,0,0,3.46,1,0.98,4,0,-0.21,0,0.2,0.45,2.54,0,0,2.5,0,0,0.01,20.06,0,2.21,2.96,-5.37,0.35,0,0,2.28,0,0.84,0.98,3,0,40.31,-0.38,0,10,0,0,3.26,608.92,0.28,0,0,-5.89,0.27,0,0,0.07,0.73,0.08,33,0,1.21,0.67,0,2.42,-0.21,0,0,107.46,87.1,2.71,0,0.82,0.33,0,0.98,0,0,0.9,0,0,0.37,281.53,0,0,0,-85.26,0,0,0.98,0,0,0,13.26,0,0,1.32,-53.73,0.6,0,3.46,0.63,0.07,1.18,692.7,16.26,28.65,0,0,-47.28,126.17,0,0,0.55,0,1.45,0,0,0,0,0,3.61,6.23,0.02,1.34,0,0.95,0,0,0,10.17,0,1.05,12.55,3.51,6.23,2.12,0,0.83,0,0,0,1.26,0,0,14.5,0,27,4.85,0,0,0,0.74,0.98,0,0,31.08,0,0,0,6.23,3.17,4,335.92,356.67,5.38,0.4,0,127.79,1.12,0,8.75,0.95,0.13,0,0,0,6.23,7.44,-45.85,1,0.15,0,0.6,0,3.32,0,39.35,0,0,0,31.67,0.82,0,155.8,-0.05,1.17,0,1.24,78.69,0.83,0,2.07,0,-0.12,0.9,0.01,-2.27,0,18.04,0,-16.6,0,0,0,0,2,0.27,0,0,0,14.42,0,3.51,0,17.5,0.85,0,0,0,2.59,2,34.9,0,0,1.37,10.21,1.21,12.5,0.83,0,400000.85,0,0,6.44,0,0,0,4.34,3.43,1.68,3.1,0,0,0,0,0,0,6.23,0.45,0.5,0.81,0.98,20,0,12.04,3.37,0,0,0.62,2.91,0,0,0.73,0,1.45,2,0,-0.01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@@ -149,67 +149,67 @@ UMLKV0146,L,M-DIETHYLBENZENE,C10H14,Aromatic (single ring),Aromatics,141-93-5,88 UMLKV0147,L,P-DIETHYLBENZENE,C10H14,Aromatic (single 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UMLKV0148,L,"1,2-DIMETHYL-3-ETHYLBENZENE",C10H14,Aromatic (single ring),Aromatics,933-98-2,13621,CCC1=CC=CC(=C1C)C,1.0789,0,0.95,0.47,-1.62,0,0,0.07,0,0,0,0.41,0,0,0,0,0.15,0.24,0,0,0,0.12,0,0.43,0.59,0,0,0.59,0.43,-1.68,0.3,0,0,0,0,2.26,0,0,0,27.56,8.43,84.15,-0.12,360.38,3,0,0,0,1.11,2.31,252.22,0,0,0,1.96,27.56,0.43,0,0.5,0,59.22,16,0.71,80.62,0,0,3.31,0.04,86.01,0,0.47,0,7.98,0.71,0,2.97,0,0,0,0,1.15,0.62,1.97,3.01,0,0,0.89,0,0,-35.76,0,0,3.04,145.61,0,0,0,4.1,0,0,23.26,0,0,0,3.29,16.64,93.77,0,0.05,217.73,0.95,0,0,0,12.12,0,1.4,0,19.82,0,4.47,-0.5,7.17,0,0,243.4,0,3.8,8.98,0,1,0,4.63,0,3,0,0,-0.09,-0.02,3.91,0.55,0,1.31,5.59,0,-1.68,3,0.45,10,0.93,-168.85,0,0,0,0,0,10,0,0.51,0.41,0,194.6,0,2.2,1.39,13.83,0,0.11,0,78,5.17,10.68,0,0,1.51,0.89,2.27,1,0,0.57,0,0,0,0.25,0,153.24,169.46,0,-0.06,1.53,0,0,0,0,0,8.26,0,3,39.08,0.76,0,0,0.85,1.09,0,0.47,0.07,0,0,0,-0.66,0,0,21,142.15,0,17.22,39.94,0,9.5,0.4,0,1.27,0,5.65,0.02,0,0,0,51.71,0,0,0,4.53,0,176.09,-0.44,-0.09,5.8,2.06,0,39.94,0,0,0.35,0,7.08,5.92,0,37.93,2.56,0,0.79,1.65,48.65,2.22,0,6.77,0,1.8,0,0.78,0.03,14.96,0,3.7,3.95,0,0,347.07,3,2.14,0,0,384.92,0,0,0.3,0,7.56,0,1.59,0,184.42,0,4.57,28.01,6.2,0.07,1.63,1.88,0,-0.04,0,1.01,0,3.8,0,0,0,0,1.15,0,0,10056.75,83.77,586.56,0.85,61.86,0,0,0,0,0,0.07,0,0,3.41,2.2,31.88,50.76,1.1,7.15,0,0,0,1.2,0,0,15.59,0,0,27.56,6.23,0,0,0,0,633.63,1.5,0.09,16.14,0,0.15,5.68,0.19,0,1,0,0,0,13.75,0,5.17,0,39.94,0.71,0,0,0.05,0,0,0,27.8,0,2.65,0.6,1.46,0,-0.05,2.1,0.36,0,0.73,0,2.64,13.28,0,0.19,1,1.94,0.02,0,1.56,0,19.4,0,0.71,0.71,0.18,0,0,1.86,3.99,0,0,0,2.71,0,0,0,-90.8,373,4.41,0.13,11.39,190.39,0,6.12,0,0,1.05,0.19,-0.75,0.68,4.29,3.21,0,0,0,0,23.29,31.08,5.48,7,6.06,0,6339.08,0,0,0.19,0,0,4.63,469.02,24.94,0,-0.06,0,0.04,0,0.5,0.18,0,0.89,0.56,0.98,0,0,1,27.56,0,0,0,0,0,0,0,0,406.98,0,0,16,0,0.39,134.11,0.67,0,0,2.5,0,43.1,6.1,0,0,0,0,0,0,0.53,0.1,0,9.2,669.1,0,0,0,0,2210.45,0,6.5,0,0.39,0,3.99,2.73,0,0,0.37,2.59,0.14,3.14,0.23,0,46,46,1.95,1.52,6.11,1.29,0,0,0.55,0.43,0,0.38,0,8.9,1.85,2.81,2.41,19.82,3,0.96,0,0.9,0.37,0.46,0.17,0.2,0,0,0.84,0.16,0,0,0.77,2.47,0.21,1.55,0,0,2,0.78,0,0,0,0,0.55,0,0,0,7.07,0,706.22,19.82,0.19,2.32,3.82,8852.28,0,0.37,-0.15,0,0,3.09,0,0.59,0,0.37,1.09,0,301.64,6.94,0,33.71,0,0,0,0,3.17,0,0,0,0,2,0.16,0.67,8.62,0,0,0,1.02,4670.34,2.32,0,0,7.86,34.92,-0.1,0,0,5.78,4.23,-14.67,0,0,0,0.52,0,4.65,1.79,0,0.02,0,21.19,0,0,3.99,1.45,0,115.47,3856.79,32.54,0,0,0.36,9.06,3.85,0.75,7.35,0.23,0,0,86.11,1.35,1.28,10.67,0,0.07,0,-0.36,2.46,9.01,115.27,0.02,0,1.95,0,0,0.89,0,0.03,0.2,-0.5,0,0,1.5,0,0,0.03,1.56,28.57,30.63,3.65,3.89,3.83,6.29,0.19,258.89,0.53,0,0,2.2,0,51.71,2115.63,0,0,0,8.77,0,0.69,0,1.02,0,6.11,3.64,3.04,21.02,0,0,1.15,0.8,0,0,2.41,2.1,0,0,1.74,23.29,469.02,0,6.1,0,0,0,2.69,0.19,4.87,0,0.7,0.37,0,14.97,0,10.43,1,-0.04,-0.02,0,0,0,17.92,0.01,13.79,0,7261.98,0,0,-1472.71,0.63,4,0,0,0,0.38,2,0.06,0.19,0.16,6.83,0,0.29,0,6,0.36,0,0,0.07,51.71,0,24.73,0.38,2219.01,0,0,2.27,0.54,0,0.4,0,0,0,43,5.17,6.86,0,0.47,13,4.08,3,0,0,4.89,0.32,1.33,5.14,0.7,7.13,-27.27,2.2,6,0,0.4,0.74,0.2,0,0,0,3.99,0,51.71,0.89,4.75,1.92,0,0,15.22,0,0,0,29.49,2.1,0,4.11,3.91,0,0,0,0,0,0.21,0,2.95,18.98,0,0.52,0,0,0,2.73,3.95,0,0.68,181.43,0.2,1219.16,0,5.17,0.17,0,0.81,0,0,7.26,6.72,0,12,7.01,13.03,0,-0.09,0,39.94,0,0,13.14,1.99,-0.11,1.99,0,0,0,0,2.58,0,10.58,0,873.93,0,0.5,0,-0.19,4.44,0,26.94,0,1.5,2.1,5,0,3.99,0.48,0.43,0.28,1.11,4.75,0.15,0,8.1,22.08,19.82,19.82,0,0,0,0,0,3.04,6.1,-40.14,31.89,0.7,3.02,0,2.98,3.04,106.96,0.55,0.21,0.98,0.62,0,0,3.19,0,0,1.37,60.7,0,54.72,7.06,0,0.63,10.73,0,1.11,0,10.57,0,9,0,0,0,0.24,0,0,0,9.6,0.35,0,39.94,0,0,1.86,5.17,0,0.02,-0.09,5.34,-0.02,-0.02,-0.16,7.56,22.7,0,67.85,381,0,0.06,7996.55,0.73,24,1.39,0,4.94,0,0.42,0.55,0,0.06,0,0,855.49,0,0,0,3.61,0,0.49,0,0,9.64,0,0,0.21,-4.24,-1.34,0,0,2.03,0,5.17,0,0,0.05,4.29,0.95,0,0.13,11.89,2.16,0.24,3.95,-0.06,0,63.3,0.86,0,0.95,16.01,0,0,0.47,0,0,0,0,0,0.29,0,-300.17,0,0,0,0,0,0,1.15,6.11,0,735.54,0,-0.5,0.66,0,7.12,1.95,0,0,0,3.72,-0.87,4.11,59.39,0,31.36,0.5,1612.14,0,0,0,2.34,1.15,0,0.48,0.41,0,0.41,0,-0.5,2,0,0,0.3,-1.68,7.5,0.04,6406.83,0.58,3.39,0,0.91,0,0,0,0,0,0,0,0.15,0,24,0,39.94,0,486.05,0.4,8.6,2.1,21.12,55.84,0,0,0,3.61,0,0,-0.01,0.01,8.35,0,0.19,0.67,0.01,0.6,0,3.99,10.81,0,0,12.84,5,0,0,5.13,0,0,0.92,0.67,0,0,58.46,0,0.01,0.02,0,0,0,1,0.95,10,0,0.15,0,0.4,1.96,2.02,0.55,0.99,5,0,0,0.02,43.48,0.65,2.97,3.24,-2.69,0.22,0,0,2.05,0,1.07,1.11,3,0,245.86,0,0,21,0,0,4.83,615.98,0.97,0,0,4.44,0.51,0,0,0.38,0.81,0.76,48.58,0,1.6,1.38,0,6.31,0.15,0,0,252.22,175.05,6.84,0,0.76,1.55,0,1.5,0.46,0,0.93,0,2.18,0.65,369.8,0.71,0.7,0,0,0,0,1.11,0,0,4.7,18.27,0,0,1.59,-161.42,0.49,0,0,0.24,0.14,3.71,1313.24,18.07,29.43,0,0,-791.97,343.95,1,0,2.53,0,3.95,184.92,0,0,3.37,0,5.17,19.82,0.05,1.84,0,1.26,0,0,0,28.97,0,1.27,23.21,3.84,19.82,2.4,0,0.5,0,0,0,1.1,0,0.3,45.35,0,107.67,11.39,0,0,0,1.05,0.95,0,0,54.32,0.03,0,0,19.82,3.38,1.75,488.07,383.46,7.95,0.5,0,300.45,1.34,0,15.3,1.42,0.07,0,0,0,19.82,21.22,0,3,0.41,0,0.48,0,4.32,0,77.02,0,0,1,50.37,0.4,0,152.54,0.03,1.46,0,1.17,154.24,0.91,0,17.18,0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UMLKV0149,L,N-HEXYLBENZENE,C12H18,Aromatic (single ring),Aromatics,1077-16-3,14109,CCCCCCC1=CC=CC=C1,1.4467,0,0.92,0.52,-4.6,0,0,0.39,0,0,0,0.08,0,0,0,0,-0.15,0.01,0,0,0,0.03,0,0.48,0.37,0,0,0.2,0.23,-1.47,0.33,0,0.93,9.22,0,2.64,0,0,0,60.96,-10.72,86.2,-0.01,325.86,5,0,0,0,1.08,3.81,4.84,0,0,0,1.94,60.96,0.43,0,0.86,0,64.77,14,0,273.32,0,0,3.58,0.49,120.42,3.25,6.8,57.76,6.27,1,0,2.63,0,2.01,0,0,1.21,0.82,0.6,1.12,0,0,1.23,0,0,-3.5,0,0,3.14,263.49,0,0,0,24.01,0,0,20.94,0,0,0,1.15,19.35,123.6,0,0.28,263.47,0.92,0,0,0,13.99,0,1.48,0,38.15,0,5.68,-0.04,7.04,0,0,238.25,0,5.42,8.54,0,1,7.03,7.1,4.48,5,1.14,0,0.01,-0.01,4.12,0.92,0,0.07,5.4,0,-1.47,3,0.15,12,0.93,-63.04,0,0,0,0,1.55,12,823.64,0.46,0.08,0,188.06,0,2.25,1.71,27.21,0,0.28,0.01,167,5.2,11.12,161.09,31.74,1.75,1.5,2.66,1.1,0,0.56,0,0,0,0.2,0,162.46,211.42,1.44,-0.02,1.58,0,0,0,0,1.14,-8.17,0,1,0.23,1.4,0,53.5,0.84,1.64,2.11,0.57,0.02,1.14,-0.23,0.59,-0.05,0,0,27,142.59,0.93,34.26,76.59,64.09,10.5,0.44,0,1.2,0,5.77,0.02,0,0,0,62.35,0,0,0,7.73,0,163.08,-0.08,0.01,0.03,2,0,76.59,0,0,0.25,0,9.03,5.4,0,46.03,2.78,0,0.81,1.89,52.15,1.61,0,6.79,0,1.89,14.73,0.74,0.01,23.14,0,4.05,4.96,0,0,-441.25,5,2.56,0,-0.13,462.77,0,0,0.08,0,8.65,0,2.03,0,131.7,0,4.89,23.76,9.95,0.1,1.84,1.84,615.57,0,0,0.75,21.63,4.97,0,1.92,0,0,1.38,0,0,9306.77,117.7,507.65,1.04,76.56,0,0,0,0,0,3.18,6.63,0,6.51,2.12,75.61,59.15,0.26,7.16,0,0,0,1.14,0,0,19.19,0.02,0,60.96,4.83,0,0,0,0.87,1897.71,0.98,0.18,26.04,0,2.32,5.15,0.29,0.08,5,0,0,0,7.03,1.97,5.2,0,76.59,0,1.14,0,0,0,0,0,31.55,0,2.7,0.82,1.13,0,-0.13,0.04,0.52,0,0.18,0,2.77,7.76,0,0.29,1.68,1.98,0.02,0,1.81,0,23.71,0,0,0,0.07,1812.35,0,2.34,6.38,0,0,0,3.3,1.78,0,0,-33.9,4680.18,4.92,0.09,0.22,176.68,0,7.71,0,0,1.23,0.29,-0.28,1.4,4.34,3.2,1.12,0,0,0,41.84,120,2.68,9,7.08,0,7827.82,1.28,0,0.29,0,0,12.31,18.01,24.99,3.52,-0.02,-7.65,-0.04,71.28,0.87,0.15,0,1.23,0.92,4.6,0,0,1,60.96,0,0.9,4,0,0,0,0,0,1864.8,0,6.97,15,0,0.83,162.14,0.96,0,0,0.65,0,54.29,7.7,0,0,-5.65,0,0,0,0.77,0.42,6.96,8.81,1349.02,4.91,0,0,0,2037.07,0,3.77,0.2,0.54,0,6.38,1.85,0,0,0.8,0.71,-0.06,3.42,0.28,0.04,77.67,50,1.91,1.04,7.7,1.47,-0.26,0,0.92,0.36,0,0.38,0,14.3,1.76,2.83,2.69,38.15,5,1.2,0,1.03,0.12,0.04,4.56,0.08,0,0,0.98,3.51,0,0,0,2.27,0.19,-1.97,0,0,6,0.8,0.03,-0.03,0,0,0.92,0,0,1.97,11.86,5.7,871.68,38.15,0.29,2.65,3.76,9482.64,0,0.19,-0.21,0,0,3.27,0,3.25,0,0.79,0.98,0,163.12,7,0,41.66,0,0,0,0,3.45,0,0,0,-0.19,6,-0.02,0.8,9.34,5.26,0,0,24.5,5641.71,2.26,0,0,9.67,37.09,-0.04,0,0,6.88,4.09,-1.17,1.18,0,0,0,0,4.65,2.29,0,0.02,0,24.88,4.74,0,6.38,6.68,0,108.04,4850.05,65.84,0,0,0.36,11.59,3.93,8.42,7.08,0.44,1.48,0,104.08,11.43,1.62,6.09,4.48,0.09,0,-0.03,3.43,17.96,219.11,0.02,0,0.67,0,0,1.23,-315.18,0.03,0.25,-0.04,9.02,0,0.98,0.07,0,0.03,0.44,26.67,34.59,12.29,3.56,3.77,13.46,0.6,766.57,0.9,0.73,0,3.43,-0.05,62.35,2283.1,0,0,0,8.41,0,0.66,0,0.91,0,7.7,12.31,6.02,0.12,0,0,1.25,1.12,0,0,0.17,1.66,0,0,1.99,41.84,9.01,0,7.69,0,0,117.73,2.36,0.16,5.92,0,0.7,0.8,0,24.52,3.99,9.94,8,0.02,-0.01,0,10.4,0,6.52,0.02,16.88,0,11561.89,3.32,0,-144.08,1.04,6,0,0,0,0.38,6,0.02,0.29,0.01,7,0,0.22,0,6,0.36,0,0,0.07,62.35,0,24.19,0.41,6348.86,0,0,2.34,0.76,0,0.42,0,0,0,60.21,5.2,8,0,0.56,11,5.01,1,0.01,0,3.39,0.6,1.31,12.55,0.65,7.01,-2.18,2.21,6,0,0.5,0.17,0.25,0,0,0,6.38,0,62.35,1.23,5.93,2.67,0,0,24.78,0,0,0,50.3,2.16,0,5.33,3.71,0,0,0,0,1.29,0.25,0,3.12,163.56,0,7.15,0,0,0,2.77,4.96,0,0.79,227.48,-0.2,1375.53,0,1.85,0.24,0,0.19,0,0,11.99,7.01,-0.01,65.5,0.2,0.38,0,0.01,0,76.59,0,0,4.76,1.58,-0.23,2.22,0,0,0,0,2.8,0,5.76,0,954.32,0,0.5,0,0.1,0.17,3.91,33.12,0,0.98,0.08,10,0,6.38,0.49,0.43,0.4,0.98,5.93,-0.15,0,10.08,27.53,38.15,38.15,0,0.01,1310,0,0,3.22,7.7,-91.38,39.36,0.7,2.99,0,1.11,6.59,92.23,0.49,0.2,1.58,0.81,0,0,3.47,0,0,4.16,58.32,0,54.03,7.05,0,0.82,14.68,0,0.27,0,17.25,210.81,11,0,0,3.04,0.01,0,8.71,0,9.17,0.25,0,76.59,0,0,1.81,5.2,0,0.01,0.01,41.1,0,0,-0.02,7.58,50.12,0,69.5,629.22,0,0.09,9540.7,0.78,30,1.92,-1.41,5.92,0.37,0.75,0.92,0,0.02,0,0,1145.38,0,0,49.32,3.4,0,0.63,0,0,16.33,0,0,0.03,-8.47,0.12,0,0,2.83,5.66,5.2,0,0,2.7,1.88,0.92,0,0.1,11.85,2.25,0.24,4.96,-0.02,0,69.11,0.86,0,0.01,18.19,0.93,3531.91,0.63,0,0,0,0,0,4,0.99,27.02,0,0,0,13.9,0,0,1.21,10.46,648.77,795.55,6.58,-1.5,0.02,0,6.9,1.89,0,0,0,12.36,0.5,7.97,68.17,0,52.8,0.5,1949.1,0,0,0,2.98,1.21,0,0.21,0.55,0,0.46,0,-0.04,1.97,0,0,0.08,-1.47,14.39,0.17,8180.71,0.36,9.15,0,0.93,0,-0.03,0.93,0,0,2.26,0,-0.15,0,30,0,76.59,0,471.28,0.42,10.04,11.63,45.45,143.13,0,1.24,6.68,3.94,0,8.06,-0.02,0,9.94,0,0.63,0.63,1.56,0.89,0,6.38,12.23,0,0,6.56,9,0,0,4.33,0.01,0,0.92,0.86,0,0,90.63,0,0.01,0,0,0,0,5,0.92,12,1.32,-0.15,0,0.5,2.42,1.87,0.92,5.69,6,0,-0.19,0.02,53.51,1.59,3.14,2.97,0.25,0.26,1019.23,6,1.93,3.76,0.92,0.98,5,0,336.2,0,0,27,0,0,3.54,603.64,4.07,4832.64,0,-4.39,0.55,0,0.93,0.05,0.83,0.84,56.03,0,2.1,1.7,0,11.08,-0.15,0,0,9.69,218.6,12.41,0,0.8,5.36,0,0.98,0.03,0,0.83,0,0.61,0.72,322.75,0,1,0,0,0,0,0.98,0,0,194.19,19.73,0,0,1.5,14.53,0.45,0,0,0.01,0.17,9.82,1620.92,16.67,29.06,0,0,-77.48,506.74,5,0,0.88,0,4.96,162.79,0,0,3.53,0,5.2,38.15,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-UMLKV0153,L,STYRENE,C8H8,Aromatic (single ring) with attached olefin side chain,Aromatics,100-42-5,7501,C=CC1=CC=CC=C1,0.6643,0,0.88,0.28,-2.87,0,0,0.4,0,0,0,0.28,0,0,0,0,-0.17,0.25,0,0,0,0.05,0,0.24,0.49,0,0,0.2,0.28,-1.85,0.32,0,0,0,0,2.47,0,0,0,18.6,-5.47,75.04,-0.06,322.28,7,0,0,0,0.77,2.15,60.53,0,0,0,1.91,18.6,0.43,0,0.71,0,83.49,10,1,13.44,0,0,3.25,0.27,62.62,0,0.03,0,9.22,0.31,0,3.46,0,0,0,0,0.94,0.25,0.92,1.76,0,3.63,1.09,0,0,-8.2,0,0,2.67,106.04,0,0,0,5.18,0,0,22.18,0,0,0,0.62,17.5,50,0,0.52,94.12,0.88,0,0,0,8.02,0,1.17,0,12.4,0,3.79,-0.25,7.14,0,0,269.13,0,4.51,8.3,0,1,0,6.71,0,6,0,0,0.06,-0.02,3.13,0.7,0,-1.63,6.5,0,-1.85,4,0.15,8,0.94,-168.85,0,0,0,0,0,8,0,0.38,0.28,0,227.3,0,0,1.11,7.14,0,0.03,0,60,13.55,9.78,0,0,1.41,0.42,1.71,0.42,0,0.64,0,0,0,0.38,0,157.78,114.07,0,-0.1,1.88,0,0,0,0,0,-9.38,0,0,56.28,0.28,0,0,0.78,0.55,6.5444E-319,0.52,0.02,0,0,0,-0.34,0,0,12,139.96,0,11.62,25.09,0,10,0.4,0,0.86,0,5.36,0.01,0,0,0,108.41,0,0,0,3.73,0,172.99,-0.15,0.06,3.67,1.35,0,25.09,0.45,0,0.49,0,4.56,10.44,0,28,2.34,1,0.39,0.85,39.88,0.72,0,6.5,0,1.25,0,0.63,0.06,21.36,0,3.5,3.75,0,0,-225.13,6,1.51,0,0,169.7,0,0,0.13,0,5.82,0,1.02,0,171.96,0,5.75,25.85,8.86,0.1,1.51,1.83,0,-0.02,0,0.92,0,2.61,0,0,0,0,0,0,0,2831.12,50,555.4,0.9,41.13,0,0,0,0,0,0,1.300423E-317,0,3.11,1,22.03,15.25,0.12,7.26,0,0,0,0.81,0,0,11.19,0,0,18.6,3.97,0,0,0,0,418.43,1.17,0.08,9.08,0,0.02,5.48,0.1,0,0,0,0,0,4.22,0,13.55,0,25.09,1,0,0,0.01,0,0,0,25.9,0,2.43,0.35,1.38,0,0.25,0.5,0.33,0,1.17,0,2.56,6.3,0,0.1,1,1.96,0.01,0,0.72,0,15.69,0,1,1,0.07,0,0,1.04,3.14,0,0,0,1.61,0,0,0.45,-90.8,62.17,4.85,0.13,2.73,227.04,0,3.08,0,0,0.77,0.1,-0.75,0.91,3.97,2.28,0,0,0,0,16.43,31.08,2.11,4,5.6,0,1383.96,0,0,0.1,0,0,6.71,112.56,18.26,0,-0.1,0,-0.04,0,0.71,0.3,0,1.09,0.77,5.7,0,0,1,18.6,0,0,0,0,0,0,0,0,325.75,0,0.02,10,0,0.6,104.06,0.87,0,0,0.49,0,35.47,3.08,0,0,0,0,0,0,0.43,0.13,0,8.56,249.25,0,0,0,0,1209.66,0,2.31,0,0.38,0,3.14,2.33,0,0,0.57,0.48,0.06,3.12,0.1,0,12,34,1.9,0.93,3.08,0.98,0,0,0.7,0.61,0,0.45,0,4.28,2.08,2.5,1.33,12.4,3,1.05,0,0.27,0.1,0.74,0.01,0.13,0,0,0.16,0,0,0,0,3.13,0.23,-1.01,0,0,2,0.81,0,-0.02,0,0,0.7,0,0,0,2.99,0,484.26,12.4,0.1,1.15,3.76,4986.91,0,0.23,-0.21,0,0,2.8,0,0.12,0,0.56,0.88,0,98.81,6.95,0,40.42,0,0,0,0,3.15,0,0,0,0,2,-0.02,0.67,8.38,7.944655E-318,0,0,1.02,3636.81,1.53,0,0,3.14,30.58,-0.01,0,0,2.62,4.04,-7.57,0,0,0,0.94,0,4.29,0.93,0,0.01,0,23.43,0,0,3.14,0,0,112.74,2493.7,24.54,0,0,0,6.48,3.56,0.04,6.8,0.08,0,0,64.67,3.3,1.5,4.93,0,0.06,0,-0.18,2.39,1.85,77.27,0.01,0,0.39,0,0,1.09,0,0.04,0.63,-0.25,0,0,1.17,0,0,0.07,0.44,28.53,33.81,4.45,3.37,3.77,5.16,0.4,366.79,0.74,0,0,0,0,108.41,1468.89,0,0,0,8.07,0,0.58,0,1.15,0,3.08,4.42,1.41,30.27,0,0,0,0.76,0,0,1.92,2.34,0,0,1,16.43,112.56,0,3.08,0,0,0,2.56,0.36,3.81,0,0.7,0.56,0,8.1,0,9.59,0,-0.09,0,0,0,0,2.83,0.01,10.17,0,4447.03,0,0,-337.69,0.7,1,0,0,0,0.45,0,0.03,0.48,-0.19,6.87,0,0,0,8,0,0,0,0.09,108.41,0,22.76,0.33,369.84,0,0,1.6,0.51,0,0.45,0,0,0,31.31,13.55,9.47,0,0.51,7,3.54,1,0,0,1.73,0.05,1.37,4.07,0.57,7.07,-14.07,3.63,8,0,0.13,0.85,0.63,0,0,0,3.14,0,108.41,1.09,3.93,1.84,0,0,8.33,0,0,0,15.27,1.04,0,3.04,3.66,0,0,0,0,0,0.18,-0.01,2.68,30.35,0,0.03,0,0,0,2.48,3.75,0,0.88,119.08,-0.23,934.91,0,0.76,0.16,0,0.19,0,0,7.3,6.72,0,2,7.57,14.07,0,0.06,0,25.09,0,0,2.14,2.24,-0.19,1.38,0,0,0,0,1.68,0,3.48,0,1018.63,0,0.5,0,-0.24,0.5,0,19.41,0,1.17,0.5,2,0,3.14,0.49,0.43,0.03,1.03,3.93,-0.17,0.45,6.13,14.9,12.4,12.4,0,0,0,0,0,2.83,3.08,-60.98,21.87,0.7,2.67,0,1.72,4.09,107.5,0.52,0.25,0.52,0.08,0,0,3.16,0,0,0.73,72.64,0,56.28,7.13,0,0.08,13.14,0,0.17,0,6.91,0,4,0,0,0,0.25,0,0,0,8.83,0.49,0,25.09,0,0,1.81,13.55,0,0.01,0.06,0.89,-0.03,0.01,-0.04,7.44,5.56,0,27.74,475.37,0,0.06,5449.05,0.72,16,0.96,0,5.89,0,0.02,0.7,0,0.05,0,0,1240.74,0,0,0,3.37,0,0.32,0,0,4.44,0,0,0.15,-8.22,0.25,0,0,1.96,0.02,13.55,0,0,0,1.45,0.88,0,0.2,11.85,0,0.25,3.75,-0.1,0,52.85,0.56,0,1.37,22,0,0,0.06,0,0,0,0,0,0,0,56.28,0.01,0,0,0,0,0,0.94,2.98,0,801.16,0,2,0.82,0,6.56,1.93,0,0,0,4.6,-1.39,4.58,50,0,16.37,0.5,1250.97,0,0,0,1.51,0.94,0,0.31,0.05,0,0.23,0,-0.25,1.94,0,0,0.13,-1.85,6.54,0.11,3469.78,0.48,1.31,0,0.63,0,0,0,0,0,0,0,-0.17,0,16,0,25.09,0,470.8,0.45,7.83,4.23,14.16,36.99,0,0,0,3,0,0,-0.13,0.03,6.11,0,0.08,0.53,0,0.34,0,3.14,16.67,0,0,3.23,5,0,0,6.21,0,0,0.93,0.09,0,0,44.11,0,0.01,0,0,0,3.63,1,0.88,8,6.28E-320,-0.17,0,0,1.16,2.74,0.7,0,4,0,0,0.01,31.22,0,2.69,3.1,1.78,0.37,0,0,2.69,0,1.02,1.03,6,0,54.95,0,0,12,0,0,4.41,633.23,0.25,0,0,-5.04,0.59,0,0,0.23,0.88,0.09,43.78,0,1.21,1.72,0,1.5,-0.17,0,0,60.53,117.27,1.57,0,0.78,0.36,0,1.17,0.88,0,1,0,0.59,0.42,358.6,1,0.98,0,0,0,0,1.03,0,0,6.82,17,0,0,1.38,30.27,0.35,0,3.63,0.25,0.09,1.46,900.51,12.87,30.27,0,0,-181.6,206.98,0,0,1.33,0,3.75,184.92,0,0,3.22,0,13.55,12.4,0.01,2.36,0,1.16,0,0,0,14.94,0,1.23,15.55,3.78,12.4,2.25,0,0.7,0,0,0,1.08,0,0.14,29.9,0,53.67,2.73,0,0,0,0.76,0.88,1.421526E-318,0,62.45,0.02,0,0,12.4,3.31,1.8,534.28,348.85,7.31,0.04,0,174.23,1.28,0,8.75,1.1,0.09,0,0,0,12.4,10.75,0,0,0.28,0,0.52,0,4,0,36.49,0,0,1,61.2,0.61,0,144.57,-0.07,1.22,0,2.7,134.92,0.71,0,4.37,0,-0.25,1.22,0.02,-3.13,0,108.41,0,-21.27,0,0,0,0,4,0.15,0,0,0,29.8,0,3.74,0,25.87,5.23,0,0,0,5.31,4,56,0,0,1.45,18.6,1.26,16,0.71,0,6.61,0,0,9.42,1.97,0,0,4.78,3.9,1.96,4.03,0,0,0,0,0,0,12.4,1.19,1,0.34,0.96,64,0,15.04,3.12,0,0,1.83,6.96,0,0,0.98,0,3.75,4,0,0.01,0,0,-0.1,0,11.02,0,25.09,0,11.86,1162.24,0,1.25,670.81,0,0,0,0,2,0,1,0,0.25,0,0,0,40.01,118.23,0,0,0.59,-0.05,0,0,0.01,0,0,0,0.12,0,0,0,0.23,0.01,0.5,61,0,0.1,0,68,0,0,0,-0.25,0,12.4,0.25,0,0.01,0,0,-5.82,0,3.77,0,0.26,75.75,166.54,0,0,8.91674E-318,1.04,8.11,45.08,2.94,0.94,3.85,0,0,0,-2.05,0,3.55,0.23,0,9,0,0,0,0,0,0,0,0.97,0,-0.2,0,1.24,4.88,0.44,-1.85,0,32.85,113.12,3.29,3.46,0,1.85,0,2.98,0,0,1590.08,0,0,0,108.41,12.4,1.17,0,1,1.28,1.38,4306.03,0,0.06,0,0,0.73,0,1.17,0.82,-0.01,0,0,0.29,0.63,6.21,0,0.16,0,0.25,17.41,-1.32,1,3.17,0,0,1.22,0,127.37,0,7.48,1.25,1.4,24.28,7.73,0,0,0.5,0,0.1,0.75,0,-0.05,0,1.62,0.01,0,0,1.86,3.24,0,-4.1,3.13,0.16,132.42,0,0.89,208.56,-0.02,3.15,0,0,0,3.75,0,0.25,1.03,0,44.43,14.57,0,0,589.51,7.33,0,0,0,0,1.71,0,-1.79,8.3,0,0,1.43,0,1.03,1.35,221.49,14.57,0,0.49,6.29,14.94,0,5.34,0,2.3,2239.34,0,3178.1,0,0,0,8.75,0,16.35,0.03,0,25.09,0.96,0.2,0.02,0.1,0,0,4.78,0.65,0,3.63,0.07,0,0.3,0.82,0,2.05442E-318,1.73,0,1,1.02,25.09,0,0,0.11,2.12,0.69,5.04,1.95,4.4,-0.02,6.22,0,1.6,0,0,0,0,4.31,0.03,0,1.17,1.03,0.47,-1.85,16.67,0,0,0,0,0,0.02,0,0,0,0,1.32,0,0,0,1,0,0.82,1,0,0.55,0.3,41.4,0.72,9.14,0.08,0,0,0.01,0.79,0,2.86,0.56,0,0,0.11,0,0,0.07,0,0,0.07,0,0.74,0,5.8,0,0,0,0,0,0,-1.51,0,0.97,2.03,0.38,4.01,0,3786.73,0.16,93.53,-0.1,23.76,32,25.09,0,1.37,8,0,0,0,0,0,1.25,0,499.63,147.46,0.73,3.77,0,1.36,0,-1.85,0,0.08,0,0,24.49,0,0.23,0.18,25.09,0,0,0.26,-0.14,0,0,3.82,1.18,2.65,0,0,0,620.5,0.25,0.03,25.09,0,0,0.01,0,0,0,0,0,0,0,44.8,0,0,1.83,31.31,0,0,0,0.71,4.67,-1.73,153.35,3.31,0,4.03,2.02,0,0,0,0,0.94,0,3.56,2.46,2.91,78.19,0,6,0.06,0,0,0,0,-0.17,18.6,0.94,0.01,0.06,0,26.1,0.06,167.02,10,0,0,0,0,0.07,0.13,0,4.11,0.7,0,1.57,0.45,1.17,2.6,0,0,0.07,0.94,0,0,0,0,0.18,0.28,0,0,0,8,0.56,0,3.99,0.95,171.89,0.94,1.12,41.71,-121.07,0,0.6,0.59,0,3.29,552.5,1.09,12.15,1.11,1.17,2.89,14.66,155.86,0 -UMLKV0154,L,2-PROPENYLBENZENE,C9H10,Aromatic (single ring) with attached olefin side chain,Aromatics,300-57-2,9309,C=CCC1=CC=CC=C1,0.733,0,1.03,0.38,-4.69,0,0,0.05,0,0,0,0.21,0,0,0,0,-0.17,0.02,0,0,0,0.04,0,0.34,0.45,0,0,0.2,0.27,-1.47,0.33,0,0.71,0,0,1.98,0,0,0,26.72,-6.94,78.11,0,323.5,7,0,0,0,0.96,2.34,45.27,0,0,0,1.92,26.72,0.43,0,0.71,0,38.82,11,0.19,54.95,0,0,3.4,0.06,75.01,0.04,1.22,50.66,8,0.36,0,3.32,0,0,0,0,1,0.32,0.85,1.57,0,3.66,1.14,0,0,-0.88,0,0,2.74,147.5,0,0,0,14.66,0,0,21.98,0,0,0,1.03,16.44,72.71,0,0.4,117.04,1.03,0,0,0,9.46,0,1.33,0,17.29,0,4.24,-0.02,7.12,0,0,261,0,5.48,8.38,0,1,6.72,6.64,0,6,0,0,-0.1,-0.03,3.83,0.89,0,-2.22,6.21,0,-1.47,4,0.15,9,0.94,-275.64,0,0,0,0,0,9,0,0.53,0.21,0,216.97,0,0,1.31,10.8,0,0.06,0.04,81,5.71,10.19,184.92,0.89,1.55,0.87,1.77,0.79,0,0.62,0,0,0,0.32,0,160.47,135.05,0,-0.13,2.15,0,0,0,0,0,-9.52,0,0,10.52,0.74,0,2,0.9,1.03,0,0.55,0.02,0,0.71,0,-0.03,0,0,15,140.65,0.71,14.95,34.86,0,10,0.5,0,1.03,0,5.52,0.02,0,0,0,51.38,0,0,0,4.91,0,166.54,0.15,-0.1,5,1.91,0,34.86,0.42,0,0.53,0,5.48,4.31,0,32.45,2.45,1,0.49,1.04,44.64,2.2,0,6.62,0,1.61,0,0.64,0.03,25.96,0,3.83,3.55,0,0,-285.62,6,1.56,0,0.91,239.32,0,0,0.11,0,6.53,0,1.23,0,163.41,0,6.27,27.63,10.93,0.1,1.64,1.84,0,0.01,0,0.89,1.02,3.08,0,0,0,0,0.97,0,0,3850.32,67.96,544.06,1.1,48.82,0,0,0,0,0,0.22,0,0,3.92,0.24,34.64,26.4,0.19,7.23,0,0,0,0.98,0,0,12.99,0,0,26.72,4.45,0,0,0,0,585.64,0.95,0.13,12.83,0,1.07,5.32,0.2,0,1,0,0,0,6.24,0,5.71,0,34.86,0.19,0,0,0.01,0,0,0,27.4,0,2.65,0.49,1.33,0,0.11,0.38,0.41,0,0.74,0,2.64,10.75,0,0.2,1.5,1.97,0.02,0,0.93,0,17.7,0,0.19,0.19,0.07,0,0,1.08,3.87,0,0,0,1.98,1,0,0.42,-148.23,499.63,4.86,0.11,2.04,212.09,0,4.16,0,0,0.8,0.2,-1.23,1.12,4.08,3.07,0,0,0,0,21.58,62.45,3.53,5,3.92,0,2831.12,0.01,0,0.2,0,0,10.04,17.46,24.82,0,-0.13,2.45,-0.04,0,0.72,0.26,0,1.14,0.79,6.82,0,0,1,26.72,0,0,0,0,0,0,0,0,513.62,0,0.34,12,0,0.62,118.08,0.73,0,0,0.64,0,40.07,4.15,0,0,27.16,0,0,0,0.2,0.22,0,8.64,598.31,0,0,0,0,1416.49,0,4.2,0,0.44,0,3.87,2.42,0,0,0.58,1.32,-0.06,3.26,0.18,0,32,38,1.9,0.14,4.15,1.02,1.23,0,0.89,0.56,0,0.39,0,5.83,2.02,2.7,2.04,17.29,3,1.18,0,0.67,0.12,-1.43,0.66,0.11,0,0,0.6,0.32,0,0,0,2.9,0.22,-1.28,0,0,3,0.85,0,-0.03,0,0,0.89,0,0,0,4.72,0,573.47,17.29,0.2,1.93,3.76,6046.27,0,0.22,-0.21,0,0,2.83,0,1.47,0,0.56,0.67,0,128.17,7.04,0,39.08,0,0,0,0,3.29,0,0,0,0.9,3,-0.02,1,8.66,0,0,0,5.18,4122.49,2.27,0,0,4.44,32.51,-0.03,0,0,3.38,4.08,-0.57,0,0,0,0.52,0,4.39,0.96,0,0.02,0,21.16,0,0,3.87,1.07,0,119.06,2990.33,32.83,0,0,0.45,7.6,3.66,1.64,6.89,0.15,0,0,73.67,4.01,1.88,8.15,0,0.07,0,0.04,3.09,1.53,115.42,0.02,0,0.61,0,0,1.14,101.03,0.04,0.66,-0.02,3.35,0.01,0.95,0,0,0.06,0.44,27.73,34.23,5.26,3.5,3.77,6.31,0.35,548.64,0.76,0,0,3.22,0.23,51.38,1662.6,0,0,0,8.2,0,0.6,0,1.21,0,4.15,5.25,1.98,5.66,0,0,0.97,0.98,0,0,2.24,2.14,0,0,1.18,21.58,84.19,0,4.15,0,0,31.08,2.51,0.33,4.31,0,0.7,0.57,0,11.66,0,9.73,2,-0.05,-0.01,0,0,0,5.96,0.01,11.71,0,5709.27,0,0,-36.17,0.9,2,0,0,0,0.39,0,0.02,0.13,-0.22,6.95,0,0,0,8,0.45,0,0,0.08,51.38,0,24.82,0.34,1383.96,0,0,1.88,0.66,0,0.45,0,0,0,37.5,5.71,10.65,0,0.55,8,3.29,1,0,0,3.24,0.04,1.36,5.24,0.72,7.04,-1.06,3.66,6,0,0.22,0.06,0.66,0,0,0,3.87,0,51.38,1.14,4.43,2.38,0,0,11.92,0,0,0,23.72,1.22,0,3.21,3.71,0,0,0,0,0,0.2,-0.01,2.71,87.68,0,1.3,0,0,0,2.69,3.55,0,0.42,142.11,-0.23,1057.04,0,1.37,0.2,0,0.19,0,0,7.71,6.87,0.01,12,0.55,1.03,0,-0.1,0,34.86,0,0,4.33,1.97,-0.29,1.51,0,0,0,0,2.27,0,5.17,0,926.67,0,0.5,0,-0.15,0.33,0,22.51,0,0.95,0.08,4,0,3.87,0.49,0.43,0.24,1.08,4.43,-0.17,0.42,7.11,17.63,17.29,17.29,0,0,1394.4,0,0,2.94,4.15,-83.86,25.9,0.7,2.86,0,1.54,5.2,103.64,0.51,0.23,0.96,0.53,0,0,3.3,0,0,1.29,68.87,0,56.13,7.11,0,0.54,14.93,0,0.24,0,8.17,13.44,6,0,0,0,0.02,0,0,0,8.96,0.53,0,34.86,0,0,1.81,5.71,0,0.01,-0.1,5.56,-0.03,-0.03,0,7.48,15.25,0,38.21,633.04,0,0.09,6362.6,0.79,19,1.39,0.45,5.61,0,0,0.89,0,0.03,0,0,1148.14,0,0,0,3.33,0,0.38,0,0,6.81,0,0,-0.06,-11.03,-0.62,0,0,2.53,0.21,5.71,0,0,0.3,2.59,1.03,0,0.19,11.85,0,0.25,3.55,-0.13,0,74.39,0.77,0,0.26,16.44,0,62.17,0.39,0,0,0,0,0,0.59,0,-138.44,0,0,0,0,0,0,1,4.13,2.03,775.88,0,1,-0.03,0,6.67,1.94,0,0,0,5.38,-0.92,6.35,55.17,0,25.46,0.5,1419.45,0,0,0,1.81,1,0,0.28,0.34,0,0.33,0,-0.02,1.96,0,0,0.11,-1.47,7.59,0.14,4393.98,0.44,3.83,0,0.77,0,0.01,0.71,0,0,0,0,-0.17,0,19,0,34.86,0,470.73,0.44,8.33,4.57,18.55,62.76,0,0,0,3.25,0,0,-0.08,-0.04,7.05,0,0.23,0.68,0.09,0.45,0,3.87,17.19,0,0,5.21,6,0,0,5.62,-0.01,0,0.93,0.57,0,0,54.27,0,0.01,0,0,0,3.66,2,1.03,9,0,-0.17,0,0.11,1.25,2.53,0.89,0.87,4.5,0,0.9,0.02,36.24,0,2.73,3.08,-3.1,0.36,234.39,0,2.46,0,0.98,1.08,6,0,118.23,0,0,15,0,0,4.23,625.08,1.81,369.84,0,-5.12,0.59,0,0.71,0.16,0.9,0.56,48.03,0,1.61,1.18,0,0.98,-0.17,0,0,9.39,139.04,1.09,0,0.84,2.62,0,0.95,0.13,0,1.13,0,0.65,0.55,349.64,0.19,1.27,0,0,0,0,1.08,0,0,34.66,17.03,0,0,1.45,-74.45,0.5,0,3.66,0.02,0.11,4.09,1066.39,17.69,30.18,0,0,-19.45,263.54,1,0,1.21,0,3.55,172.99,0,0,3.37,0,5.71,17.29,0,2.34,0,1.12,0,0,0,23.24,0,1.37,18.44,3.78,17.29,2.23,0,0.71,0,0,0,1.07,0,0.25,44.37,0.44,67,0.42,0,0,0,0.9,1.03,0,0,93.53,0.02,0,0,17.29,3.45,2.38,498.78,425.48,7.43,0.09,0,216.96,1.42,0,10.93,1.15,0.09,0,0,0,17.29,16.55,0,0,0.21,0,0.55,0,4.17,0,58.35,0,0,1,55.42,0.64,0,146.47,-0.07,1.31,0,2.54,124.66,0.96,0,6.27,0,-0.02,0.68,0.07,-4.01,0,51.38,0,-35.68,0,0,0.07,0,4,0.2,0,0,0,44.21,0,3.74,0,29.55,8.69,0,0,0,8.01,4.5,72.71,0,0,1.58,26.72,1.35,18.96,0.72,0,8.27,0,0,14.42,3.93,0,0,5.95,4.44,2.37,4.77,0,0,0,0,0,0,17.29,1.09,1,0.02,1.28,94,0,17.8,4.16,0,0,3.62,8.29,0,0,0.96,0,3.55,4,0,-0.01,0,0,-0.13,0,14.09,0,34.86,0,12.21,1308.54,0,1.11,750.98,0,0,0,0,2.09,0,1,0,0.19,0,0,0,49.25,168.9,0,0,-0.07,-0.27,0,0,0.46,0,0,0,0.04,0,0,0,0.31,0.02,0.42,75,0,0.2,0,79.33,0.02,0,0,-0.02,0,17.29,0.18,0,0.02,0,0,-7.45,7.54,4.71,0,0.35,129.97,160.43,0,0,0,1.66,11.64,45.63,3.33,1,3.85,0,0.47,0,-1.82,0,4.52,0.33,0,10,0,0,0,7.66,0,0,0,1.17,0,-0.28,0,1.24,5.01,0.7,-1.47,0,43.17,130.42,3.43,5.43,0,1.64,0,4.64,0,0,3010.8,0,0,0,51.38,17.29,1.33,0,1,1.14,2.47,4959.02,0,0.07,0,0,0.73,0,1.33,0.86,-0.03,0,0,-0.01,0.82,7.3,0,0.16,0,0.02,21.31,1.63,1,3.88,0,0,1.31,0,154.22,0,6.76,1.21,2.06,25.49,9.56,0,0,0.49,54.33,0.11,0.61,0,0.05,0,1.56,0.03,0,0.81,2.39,4.46,0,-6.69,3.58,0.16,130.62,0,0.9,416.97,-0.03,2.96,0,0.04,0,3.55,1,0.05,1.08,0,65.62,21.75,0,0.71,649.78,7.32,0,0,0,0,1.63,0,-1.79,8.53,0,0,3.23,0,1.07,1.91,271.26,21.75,0,0.43,7.37,23.2,0,5.43,0,2.42,2672.37,0,4441.11,0,0,0,9.09,0,16.16,-0.07,0,34.86,1.1,0.23,-0.02,0.15,0,0,4.61,0.69,0,3.66,0.06,0,1.29,0.78,0,0,1.54,0,1,1.61,34.86,0,0,0.11,5.15,1.03,5.15,1.91,5.23,-0.03,7.32,0.9,1.71,0.9,0.97,0,0,4.86,0.04,0,0.97,1.08,0.44,-1.47,18.17,0,0,0,0,0,0.23,0,0,0,0,1.49,0,0,0,1,0.45,1.12,1,0,0.5,0.35,249.25,0.85,9.13,-0.14,0,1.08,0.01,0.79,0,2.9,0.58,0,0,0.27,0,0,-0.12,0,50.51,0.07,0,0.6,0,5.91,0,0,7.54,0,0,0,-0.16,0,0.97,41.4,0.89,3.73,0,5456.07,0.16,125.45,-0.13,24.57,51.5,34.86,0,-3.36,10,0,0,0.9,0,0,1.99,0,1590.08,133.99,0.75,4.54,0,0.32,0,-1.47,0,0.53,0,0,43.1,0,0.22,-0.31,34.86,0.06,0,0.19,-0.18,0,0,3.82,0.85,2.68,0,0,0,939.33,0.02,0.03,34.86,0,0,0,0,0,0,0,0,0,0,35.32,0,0,1.91,37.5,0,0,0,0.71,5.38,-1.19,154.3,-5.77,0,3.93,2.1,0,0,0,0,1.1,0,4.28,2.68,3.29,74.71,0,5.5,0,0,0,0,0.23,-0.2,26.72,1.97,0.88,0.15,0,25.46,-0.1,231.37,12,0,0,0,0,0.06,0.13,0,4.8,0.68,0,2.1,0.44,1.33,2.8,0,0,0.14,1,0,0,0.77,0,0.2,0.22,0,0,0,9,0.57,0,3.77,1.12,172.75,1.01,1.16,38.28,-153.6,0,0.55,0.78,0,4.89,524.48,1.14,12.15,2.8,0.95,2.94,24.93,157.39,0 -UMLKV0155,L,DIPHENYLMETHANE,C13H12,Aromatic with multiple rings connected through other saturated carbon species,Aromatics,101-81-5,7580,C1=CC=C(C=C1)CC2=CC=CC=C2,2.235,0,0.87,0.45,-4.87,1.26,0,0.04,0,0,0,0.15,0,0,0,0,-0.17,-0.06,0,0,0,0.03,0,0.4,0.52,0,0,0.41,0.3,-10.47,0.31,0,1.1,8.85,0,2.82,0,0,0,53.09,-9.86,92.91,0,321.97,10,0,0,0,0.91,3.09,-110.02,0,0,0,1.97,53.09,0.44,0,0.77,0,212.96,20,-0.13,197.79,0,0,3.72,0.15,159.18,0.08,3.83,53.97,7.9,0.94,0,5.39,0,0.03,0,0,0.89,0.82,0.88,1.64,0,0,1.1,0,0,0.77,0,0,2.99,208.51,0,0,0,40.59,0,0,22.45,0,0,0,2.79,29.28,84.1,0,0.23,128.21,0.87,0,4.9E-324,0,15.72,0,1.37,0,33.78,0,5.22,0.01,7.17,0,0,281,0,6.85,9.03,0,2,6.95,6.71,0,10,0.9,0,0.11,-0.06,3.36,1.02,0,-1.78,6.72,0,-10.47,6,0.3,13,0.94,-584.97,0,0,0,0,1,13,519.76,0.39,0.15,0,235.15,0,0,2.63,21.08,0,0.23,0.01,174,25.12,12.12,166.54,15.25,1.8,1.04,2.71,1.1,0,0.65,0,0,0,0.52,0,157.84,178.65,0,-0.19,2.11,0.01,0,0,0,0.9,-9.67,0,0,-7.31,0.93,0,28,0.72,1.22,0,0.55,0.05,0.9,0.02,0,0.01,0,0,20,138.95,1.1,20.3,68.14,60.6,16,0.5,0,1.03,0,7,0,0,0,0,326.55,0,0,0,6.14,0,154.41,0.05,0.11,8.25,2.13,0,68.14,0,0,0.47,0,6.55,16.38,0,44.36,2.89,0,0.55,1.9,64.07,2.13,0,6.4,0,2.1,11.77,0.63,0,28.07,0,3.36,7.53,0,0,-405.95,10,2.66,0,0.07,367.96,0,0,0.15,0,8.93,0,1.47,0,182.4,0,5.54,34.11,13.21,0.2,1.86,1.89,303.76,0.01,0,0.97,14.66,4.53,0,0,0,0,1.03,0,0,6243.16,74.59,632.15,1.33,74.58,0,0,0,0,0,1.8,0.01,0,5.02,1.45,64.43,53.27,0.52,7.28,0,0,0,0.98,0,0,17.79,0,0,53.09,9.65,0,0,0,0,1364.82,0.96,0,23.28,0,3.49,6.6,0,0,1,0,0,0,9.09,0.55,25.12,0,68.14,-0.13,0.9,0,-0.02,1.99,0,0,33.64,0,2.65,1.23,1.45,0,0.15,-0.91,0.46,0,0.6,0,3.04,16.09,0,0,2,2.05,0,0,1.84,0,26.59,0,-0.13,-0.13,0.14,1807.05,0,2.55,5.24,0,0,0,3.15,1.65,0,0,-314.58,3778.52,5.01,0.09,-4.97,237.73,0,6.21,0,0,1.08,0,-2.62,1.7,4.57,2.21,0,0.04,0,0,41.71,134.95,6.86,8,153849.95,0,5249.9,1.06,0,0,0,0,13.75,-109.5,22.9,1.76,-0.19,2.17,-0.04,65.65,0.77,0.27,0,1.1,0.85,1.77,0,0,2,53.09,0,0.02,12,0,0,0,0,0,1289.38,0,0.41,24,0,0.71,168.09,0.81,0,0,1.58,0,54.67,6.21,0,0,2.83,0,0,0,0.77,0.14,4.34,9.28,1672.76,0,0,0,0,2415.25,0,8.06,0.26,0.49,0,5.24,1.83,0,0,0.66,3.28,-0.02,3.65,0.23,0.05,75.33,62,1.95,1.05,6.21,1.26,0.13,0,1.02,0.66,0,0.42,0,9.04,1.91,2.75,2.69,33.78,4,1.14,0,1.03,0.24,-2.83,2.55,0.11,0,0,0.98,2.34,0,0,0,2.82,0.2,-1.81,0,0,0,0.67,0,-0.03,0,0,1.02,0,0,0.05,9.82,6.02,755.45,33.78,0,2.65,3.81,9849.48,0,0.24,-0.21,0,0,3.1,0,4.17,0,0.65,1.66,0,219.04,7.1,0,41.16,0,0,0,0,3.67,0,0,0,0.09,0,-0.04,1,10.03,0.01,0,0,27.82,5878.72,1.83,0,0,7.18,42.2,0.2,0,0,5.71,4.83,0.33,1.42,0,0,0.4,0,4.92,2.53,0,0,0,38.42,2.87,0,5.24,6.74,0,149.79,3867.34,64.46,0,0,0.52,11.04,4.14,4.69,7.5,0.4,1.02,0,106.44,5.89,2.22,13.07,0,0.06,0,0.05,3.29,4.97,143.41,0,0,1.99,0,0,1.1,89.33,0.04,0.16,0.01,7.06,0,0.96,0,0,0.07,0.44,28.55,35.6,8.29,4.53,3.83,9.61,0.68,1023.86,0.82,0.9,0,5.15,0.02,326.55,2744.08,0,0,0,8.92,0,0.58,0,0.79,0,6.21,8.27,3.58,-3.93,4.9E-324,0,1.03,1.09,0,0,2.87,2.16,0,0,1.96,41.71,-204.6,0,6.21,0,0,93.53,2.68,0.22,6.57,0,0.7,0.66,0,21.27,0.17,10.53,20,0,0.04,0,9.77,0,10.03,0,16.25,0,8154.38,0,0,31.7,1.35,2,0,0,0,0.42,0,0.03,0.08,-0.19,7.12,0,0,0,12,0.52,0,0,0.06,326.55,0,22.9,0.32,4436.48,0,0,3.32,0.74,0,0.52,0,0,0,79.59,25.12,10.73,0,0.55,14,6.97,2,0.01,0,4.74,0.52,1.36,8.55,0.48,7.08,0.61,2.16,6,0,0.14,0.54,0.16,0,0,0.04,5.24,0,326.55,1.1,6.45,2.57,0,0,21.72,0,0,0,43.58,2.09,0,18.86,4.36,0,0,0,0,0.15,0.19,0,3,254.05,0,4.01,0,0,0,2.69,7.53,0,1.28,185.37,-0.23,1780.56,0,3.62,0.23,0,0.38,0,0,9.77,7.06,0,56,-1.73,-3.22,0,0.11,0,68.14,0,0,7.81,1.91,-0.12,2.18,0,0,0,0,2.8,0,7.73,0,879.91,0,0.5,0,0.02,0,4.27,30.88,0,0.96,-0.49,20,0,5.24,0.46,0.44,0.43,1.14,6.45,-0.17,0,9.55,23.35,33.78,33.78,0,0,1286.07,0,0,3.37,6.21,-119.92,34.11,0.7,2.86,0,1.61,8.13,115.94,0.55,0.22,1.12,0.8,0,0,3.67,0,0,2.59,75.51,0,56.19,7.15,0,0.82,17.81,0,0.51,0,12.6,118.23,20,0.04,0,5.34,-0.06,0,0.8,0,9.72,0.47,0,68.14,0,0,1.86,25.12,0,0.01,0.11,32.53,-0.05,0.03,0,7.41,45.91,0,63.95,868.7,0,0.01,9984.55,0.6,26,1.51,0.4,5.76,0,0.79,1.02,0,0.03,0,0,1055.55,0,0,9.93,3.93,0,0.45,0,0,13.23,0,0.05,-0.1,-10.26,1.06,0,0,2.73,0.27,25.12,0,0,1.62,5.4,0.87,0,0.09,11.85,0,0.25,7.53,-0.19,0,2000047.61,0.77,0,-0.18,29.28,0,1590.08,0.62,0,0,0,0,0,3.07,0,237.73,0,0,0,9.77,0,0,0.89,6.41,249.25,778.47,0.5,2,-0.18,0,7.32,1.96,0,0,0,8.41,0.12,8.47,73.33,0,46.82,0.54,2164.98,0,0,0,2.16,0.89,0,0.21,0.55,0,0.39,0,0.01,2,0,0,0,-10.47,11,0,6015.36,0.51,6.78,0,0.89,0,0.01,1.1,0,0,0,1.07,-0.17,0,25,0,68.14,0,467.7,0.44,12.24,6.23,24.76,99.1,0,0,0,3.65,0,5.89,0.03,-0.05,10.28,0,0.31,0.44,1.01,0.95,0,5.24,23.8,0,0,5.8,8,0.04,0,5.87,0.02,0,0.93,0.86,0,0,115.99,0,0.01,0,0,0,0,2,0.87,40,0,-0.17,0,0.08,2.58,2.39,1.02,5.45,6.5,0,0.09,0,52.41,0,3.02,3.12,3.2,0.37,737.74,16,2.53,1.97,1.09,1.14,10,0,242.19,0.23,0,20,0,0,4.66,629.56,4.65,2831.12,0,-5.2,0.98,0,1.1,0.1,0.72,0.91,59.81,0,1.71,2.43,0,3.64,-0.17,0,0,-58.89,190.98,3.91,0,0.64,5.44,0,0.96,-0.16,0,0.79,0,1.28,0.68,380.18,-0.13,1.08,0,51.87,0,0,1.14,0,0,198.34,30.5,0,0,1.6,127.85,0.37,0,0,-0.06,0.15,7,1404.8,12.9,30.22,0,0,17.05,387.08,1,0,1.25,0,7.53,158.45,0,0,4.8,0,25.12,33.78,-0.01,3.54,0,1.23,0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-UMLKV0156,L,"1,1-DIPHENYLETHANE",C14H14,Aromatic with multiple rings connected through other saturated carbon species,Aromatics,612-00-0,11918,CC(C1=CC=CC=C1)C2=CC=CC=C2,2.8955,0,0.96,0.51,-3.71,1.37,0,0.29,0,0,0,0.17,0,0,0,0,-0.08,0,0,0,0,0.07,0,0.46,0.4,0,0,0.53,0.25,-49.68,0.3,0,0.91,8.65,0,2.73,0,0,0,56.27,-5.47,96.8,-0.05,322.99,10,0,0,0,0.91,3.82,60.53,0,0,0,1.98,56.27,0.44,0,0.69,0,3000043.19,24,0.06,238.1,0,0,3.72,0.38,168.22,2.15,4.96,52.95,8.55,1.06,0,5.13,0,1.24,0,0,0.93,0.82,1.08,1.84,0,0,1.04,0,0,-16.4,0,0,3.13,231.35,0,0,0,28.6,0,0,22.39,0,0,0,3.34,29.18,99.85,0,0.68,175.99,0.96,0,0,0,18.3,0,1.37,0,36.97,0,5.38,-0.19,7.17,0,0,274.45,0,6.08,9.28,0,2,6.95,6.56,1.22,10,0.91,0,0,-0.03,3.57,0.96,0,-1.13,6.5,0,-49.68,6,0.38,14,0.94,-281.41,0,0,0,0,0.98,14,508,0.43,0.18,0,227.3,0,2.24,2.85,26.15,0,0.26,0.01,183,214288.95,12.56,166.54,15.25,1.8,1.52,2.77,1.1,0,0.64,0,0,0,0.46,0,153.32,199.63,0,-0.08,2,0.01,0,0,0,0.91,-4.69,0,1,3.31,1.44,0,28,0.74,1.58,0,0.5,0.04,0.91,-0.01,0,-0.26,0,0,23,139.5,0.91,21.94,74.53,59.25,16.5,0.5,0,1.03,0,7.06,0,0,0,0,3000045.26,0,0,0,6.69,0,160.08,-0.15,0,7.96,2.87,0,74.53,0,0,0.85,0,7.51,214288.8,0,49,3,0,0.65,2.48,68.78,3.52,0,6.5,0,1.24,11.51,0.69,0.01,24.53,0,3.57,20.88,0,0,-225.13,10,2.68,0,0.08,456.66,0,0,0.21,0,9.8,0,1.68,0,188.35,0,6.27,38.94,11.3,0.2,1.86,1.91,296.36,-0.01,0,0.99,14.66,4.98,0,0.1,0,0,0,0,0,10119.81,90.34,700.39,1.22,83.28,0,0,0,0,0,2.52,0,0,5.19,3.23,72.88,77.99,1.1,7.26,0,0,0,0.98,0,0,19.59,0,0,56.27,11.77,0,0,0,0,1367.57,1.15,0,27.74,0,3.5,6.68,0,0,0,0,0,0,10.93,0.27,214288.95,0,74.53,0.06,0.91,0,0.01,1.94,0,0,34.79,0,2.65,1.34,1.48,0,0.11,0.5,0.44,0,0.22,0,3.09,17.25,0,0,1.82,2.03,0,0,2.43,0,28.41,0,0.06,0.06,0.12,1763.03,0,2.55,5.32,0,0,0,3.54,1.65,0,0,-151.33,3965.03,4.76,0.08,2.73,231.73,0,6.98,0,0,1.22,0,-1.26,1.41,4.67,2.54,0,0.03,0,0.48,45.13,116.62,7.13,9,214289.24,0,8324.06,1.15,0,0,0,0,12.26,0,23.73,0.89,-0.08,1.37,-0.02,64.05,0.69,0.25,0,1.04,0.78,1.13,0,0,2,56.27,0,0.01,12,0,0,0,0,0,1310.22,0,5.15,28,0,0.59,182.11,0.77,0,0,2.98,0,59.47,6.98,0,0,1.78,0,0,0,0.77,0.13,4.24,9.51,2138.92,0,0,0,0,3019.57,0,8.55,0.19,0.45,0,5.32,1.05,0,0,0.54,3.17,0,3.65,0.27,0.05,101.33,68,1.97,2.68,6.98,1.43,0.08,0,0.96,0.66,0,0.41,0,14.51,1.9,2.76,2.69,36.97,4,1.08,0,1.03,0.34,-0.62,3.64,0.1,0,0,0.98,3.12,0,0,0,2.75,0.19,-1.01,0,0,2,0.7,0,-0.03,0,0,0.96,0,0,0.61,12.63,3.27,847.46,36.97,0,2.65,3.84,11866.27,0,0.21,-0.21,0,0,3.25,0,4.6,0,0.52,1.58,0,330.28,7.07,0,39.91,0,0,0,0,3.67,0,0,0,0.06,2,0.04,1,10.22,0,0,0,23.09,6364.41,2.08,0,0,9.06,44.5,0.04,0,0,6.17,4.92,-5.67,0.95,0,0,0.07,0,5.04,2.53,0,0,0,38.61,1.45,0,5.32,7.77,0,169.63,4363.97,67.88,0,0,0.52,12.55,4.23,6.05,7.69,0.46,1.01,0,116.44,3.97,1.95,13.95,0,0.06,0,-0.03,3.36,7.48,142.18,0,0,2.3,0,0,1.04,56.28,0.04,0.24,-0.19,6.91,0,1.15,0,0,0.06,1.33,28.62,33.78,7.18,4.69,3.85,9.34,0.72,790.71,0.74,0.63,0,5.15,0.01,3000045.26,3058.85,0,0,0,9.19,0,0.6,0,0.95,0,6.98,7.17,7.51,1.78,0,0,0,1.11,0,0,2.82,2.15,0,0,2.56,45.13,112.56,0,6.98,0,0,93.53,2.64,0.22,6.84,0,0.7,0.53,0,25.6,1.26,10.86,20,-0.01,0.01,0,9.53,0,13.06,0,17.79,0,9522.56,0.38,0,-675.38,1.14,3,0,0,0,0.41,2,0.05,0.24,-0.11,7.04,0.48,0.37,0,12,0.52,0,0,0.06,3000045.26,0,23.73,0.33,5545.99,0,0,3.7,0.75,0,0.52,0,0,0,84.11,214288.95,9.85,0,0.5,18,20.88,2,0.01,0,4.66,0.82,1.37,8.28,0.53,7.14,-10.55,2.18,6,0,0.2,1.94,0.24,0,0,0.03,5.32,0,3000045.26,1.04,6.88,2.62,0,0,26.06,0,0,0,55.32,2.6,0,20.88,4.45,0,0,0,0,0.07,0.19,0,3.14,174.75,0,5.18,0,0,0,2.69,20.88,0,1.24,208.4,-0.11,1980.3,0,4.33,0.23,0,0.88,0,0,9.59,7,0,62,0,0,0,0,0,74.53,0,0,10.03,2.09,-0.19,2.66,0,0,0,0,2.8,0,8.86,0,899.1,0,0.5,0,-0.06,1.89,2.45,33.98,0,1.15,0,24,0,5.32,0.46,0.44,0.75,1.04,6.88,-0.08,0,10.52,26.08,36.97,36.97,1,0,1262.26,0,0,3.43,6.98,-101.78,38.27,0.7,2.86,0,1.81,6.67,112.66,0.54,0.21,1.58,1.4,0,0,3.67,0,0,5.5,72.64,0,56.28,7.13,0,1.42,16.33,0,1.02,0,13.83,118.23,24,0.03,0,5.34,0,0,2.87,0,10.03,0.85,0,74.53,0,0.48,1.88,214288.95,0,0.01,0,35.2,-0.02,0,-0.07,7.44,59.27,0,86.69,742.59,0,0.14,11123.22,0.63,29,1.86,0.25,5.65,0,0.87,0.96,0,0.03,0,0,1063.98,0,0,9.69,4.04,0,0.52,0,0,16.61,1,0.05,-0.08,-8.2,0,0,0,2.78,4.07,214288.95,0,0,2.56,5.52,0.96,0,0.08,11.85,2.24,0.25,20.88,-0.08,0,3000047.61,0.77,0,0.08,29.18,0,1590.08,1.08,0,0,0,0,0,3.98,0,0,0,0,0,9.53,0,0,0.93,11.21,249.25,745.19,2.21,1.5,0.01,0,7.52,1.99,0,0,0,7.26,-0.41,7.39,79.78,0,59.37,0.54,2333.46,0,0,0,2.48,0.93,0,0.28,0.97,0,0.44,0,-0.19,2.01,0,0,0.07,-49.68,10.68,0,6945.03,0.39,10.76,0,0.86,0,0.01,0.91,0,0,0.22,1.04,-0.08,0,28,0,74.53,0,466.12,0.43,12.02,4.14,26.44,104.68,0,0,0,3.81,0,5.76,-0.03,-0.01,11.77,0,0.52,0.5,1.98,1.07,0,5.32,23.94,0,0,8.56,8,0.03,0,5.62,0.01,0,0.93,1.5,0,0,120.51,0,0.01,0,0,0,0,2,0.96,43,0,-0.08,0,0.14,2.58,2.33,0.96,6.43,7,0,0.06,0,57.42,0.89,3.16,3.11,0,0.31,722.5,16,2.43,1,1.18,1.04,10,0,366.31,0.25,0,23,0,0,4.75,610.58,5.51,2831.12,0,-2.52,0.94,0,0.91,0.13,0.74,0.91,65.33,0,2.02,2.27,0,5.94,-0.08,0,0,0,212.75,6.25,0,0.67,6.9,0,1.15,-0.05,0,0.87,0,2.29,0.68,372.42,0.06,1.03,0,56.28,0,0,1.04,0,0,161.26,30.41,0,0,1.46,0,0.41,0,0,0,0.17,11.42,1575.89,14.69,30.27,0,0,-363.2,451.63,0,0,1.46,0,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rings,Aromatics,90-12-0,7002,CC1=CC=CC2=CC=CC=C12,2.1179,0,1.19,0.12,-2.71,1.24,0,0.03,0,0,0,0.4,0,0,0,0,0.02,0.34,0,0,0,0.08,0,0.1,0.55,0,0,0.54,0.35,-4.23,0.29,0,0,0,0,2.19,0,0,0,29.79,1.15,89.92,-0.07,320.98,7,0,0,0,0.87,2.87,166.09,0,0,0,2.01,29.79,0.44,0,0.59,0,79.51,21,1.1,33.59,0,0,3.42,0.08,155.13,0,0.07,0,9.07,0.74,0,6.72,0,0,0,0,0.87,0.62,1.86,3.11,0,0,0.9,0,0,-16.52,0,0,3.07,126.04,0,0,0,5.05,0,0,22.85,0,0,0,0.68,18.07,85.48,0,0.4,102.2,1.19,0,0,0,13.07,0,1.33,0,20.73,0,4.4,-0.28,7.22,0,0,283.16,0,5.37,9.28,0,3,0,6.86,0,7,0,0,-0.22,-0.03,4.07,0.69,0,-0.04,6.77,0,-4.23,5,0.44,11,0.94,-273.11,0,0,1,0,0,11,0,0.5,0.4,0,236.64,0,2.14,2.51,11.11,0,0.2,0,99,11.02,11.56,0,0,1.54,0.92,2.39,0.87,0,0.65,0,0,0,0.48,0,152.8,150.13,0,-0.11,1.86,0.01,0,0,0,0,1.32,0,1,61.77,0.8,0,0,0.93,1.1,1.89747077E-316,0.54,0.08,0,0,0,-0.38,0,0,17,138.76,0,18.3,42.21,0,13.5,0.4,0,0.98,0,7.17,0,0,0,0,121.21,0,0,0,4.37,0,173.36,-0.16,-0.22,5.73,1.93,0,42.21,0,0,0.34,0,5.42,7.23,0,37.35,2.67,0,0.56,1.09,53.43,0.66,0,6.38,0,1.26,0,0.63,0.02,19.37,0,3.98,5.28,0,0,47.48,7,2.28,0,0,314.19,0,0,0.27,0,7.68,0,1.22,0,210.5,0,4.57,37.37,8.14,0.15,1.62,1.94,0,-0.02,0,1.08,0,3.82,0,0,0,0,0,0,0,5936.3,73.97,705.74,1.05,64.89,0,0,0,0,0,0,3.77043064E-315,0,3.16,2.07,33.98,38.87,0.95,7.27,0,0,0,0.93,0,0,14.99,0,0,29.79,10.13,0,0,0,0,711.41,1.21,0.02,15.82,0,0.21,6.42,0.02,0,0,0,0,0,6.46,0,11.02,0,42.21,1.1,0,0,0.03,2.32,0,0,31.15,0,2.49,1.37,1.61,0,0.14,1.38,0.35,0,0.7,0,2.89,10.88,0,0.02,1,2.05,0,1,1,0,22.51,0,1.1,1.1,0.27,0,0,2.05,3.84,0,0,0,2.8,0,0,0,-146.87,155.42,4.99,0.12,7.5,245,0,5.29,0,0,1.11,0.02,-1.22,0.91,4.49,2.78,0,0.04,0,0,25.96,31.08,3.14,7,13.34,0,3813.83,0,0,0.02,0,0,6.86,415.54,29.39,0,-0.11,0,0.01,0,0.59,0.26,0,0.9,0.63,1.6,0,0,2,29.79,0,0,3,0,0,0,0,0,452.46,0,0.04,26,0,0.49,142.08,0.87,0,0,3.03,0,47.59,5.28,0,0,0,0,0,0,0.57,0,0,9.5,722.43,0,0,0,0,2459.61,0,3.89,0,0.39,0,3.84,2.14,0,0,0.49,0.65,0.25,3.32,0.03,0,30,56,1.99,1.78,5.29,1.3,0,0,0.69,0.62,0,0.42,0,6.3,1.91,2.6,2.51,20.73,3,1.01,0,0.8,0.3,-0.23,0.02,0.13,0,0,0.76,0.01,0,0,0,2.83,0.21,0.21,0,0,0,0.84,0,-0.02,0,0,0.69,0,0,0,5.98,0,634.16,20.73,0.02,2.47,3.89,9261.85,0,0.3,-0.19,0,0,3.14,0,0.81,0,0.48,0.87,0,262.2,7.03,0,41.04,0,0,0,0,3.34,0,0,0,0,0,0.04,0.67,9.54,2.30346404E-315,0,0,1.02,4969.52,2.2,0,0,6.2,39.28,-0.28,0,0,4.96,4.95,-8.32,0,0,0,0.49,0,4.88,1.99,0,0,0,25.61,0,0,3.84,0.08,0,164.57,3243.91,36.73,0,0,0.4,11.51,4.04,0.1,7.62,0.4,0,0,90.78,1.73,1.36,8.14,0,0.05,0,-0.13,2.07,3.88,93.64,0,0,0.44,0,0,0.9,0,0.03,0.16,-0.28,0,0,1.21,0,0,0.07,1.33,29.26,35.18,4.51,5.02,3.9,6.33,0.32,366.95,0.61,0,0,5.48,0,121.21,2517.09,0,0,0,9.14,0,0.59,0,1.33,0,5.29,4.46,4.12,33.22,0,0,0,0.68,0,0,2.39,2.36,0,0,1.24,25.96,308.85,0,5.28,0,0,0,2.7,0.22,5.85,0,0.7,0.49,0,14.24,0,10.85,17,-0.03,-0.06,0,0,0,2.84,0,13.71,0,6501.44,0,0,-680.49,0.69,1,0,0,0,0.42,0,0.05,0.15,-0.01,6.86,0,0,0,10,0.4,0,0,0.06,121.21,0,28.25,0.32,924.59,0,0,3.26,0.46,0,0.44,0,0,0,77.57,11.02,9.45,0,0.54,15,4.81,3,0,0,2.83,0.02,1.36,5.06,0.63,7.14,-15.47,2.16,10,0,0.08,1.36,0.16,0,0,0.04,3.84,0,121.21,0.9,5.38,1.61,0,0,14.59,0,0,0,23.35,2.01,0,5.49,4.45,0,0,0,0,0,0.17,0,3.04,30.08,0,0.07,0,0,0,2.55,5.28,0,0.32,155.6,0.03,1542.98,0,0.98,0.14,0,0.69,0,0,7.31,6.72,0,5,10.16,18.89,0,-0.22,0,42.21,0,0,2.19,2.16,-0.07,1.52,0,0,0,0,2.6,0,5.37,0,1036.96,0,0.5,0,-0.12,1.65,0,26.03,0,1.21,1.86,20,0,3.84,0.45,0.44,0.01,1.04,5.38,0.02,0,7.64,19.63,20.73,20.73,0,0,0,0,1,3.22,5.29,-73.13,28.64,0.7,2.78,0,3.07,4.11,117.04,0.55,0.23,1.01,0.07,0,0,3.35,0,0,3.17,76.05,0,56.15,7.15,0,0.08,12.32,0,0.89,0,12.56,0,23,0.04,0,4.17,0.34,0,0,0,9.99,0.34,0,42.21,0,0,1.93,11.02,0,0.02,-0.22,2.22,-0.03,-0.06,-0.07,7.41,15.13,0,59.39,590.64,0,0.06,8820.04,0.74,22,1.42,0,5.98,0,0.5,0.69,0,0.05,0,0,1268.85,0,0,0,3.97,0,0.38,0,0,8.3,0,0.06,0.21,-7.05,-2.05,0,0,1.71,0.02,11.02,0,0,0.01,2.09,1.19,0,0.12,11.85,2.14,0.25,5.28,-0.11,0,117.17,0.65,0,1.5,16.7,0,0,0.04,0,0,0,0,0,0.02,0,-458.93,0.01,0,0,0,0,0,0.87,5.21,0,795.39,0,1.5,1.04,0,7.43,2,0,0,0,4.67,-0.55,4.74,62.22,0,25.09,0.55,1852.24,0,0,0,1.79,0.87,0,0.32,0.03,0,0.09,0,-0.28,2.03,0,0,0.09,-4.23,8,0.02,5186.55,0.54,4.6,0,0.66,0,0,0,0,0,0,1.25,0.02,0,21,0,42.21,0,462.61,0.44,14.1,2.71,21.56,48.49,0,0,0,3.39,0,0,-0.06,-0.01,10.93,0,0.25,0.58,0,0.88,0,3.84,18.86,0,0,4.14,5,0.04,0,5.86,-0.02,0,0.93,0.08,0,0,94.78,0,0.01,0,0,0,0,0,1.19,34,1.820854E-317,0.02,0,0.09,2.15,2.4,0.69,0.06,5.5,0,0,0,44.6,0,3.05,3.16,-6.67,0.37,0,15,2.52,0,1.2,1.04,7,0,151,0.23,0,17,0,0,5.23,619.46,1.34,0,0,0.71,0.9,0,0,0.37,0.91,0.73,50.33,0,1.63,1.62,0,3.29,0.02,0,0,223.46,161.66,3.41,0,0.8,1.99,0,1.21,0.95,0,1.23,0,2.34,0.48,382.8,1.1,0.8,0,51.05,0,0,1.04,0,0,6.97,20.36,0,0,1.31,-246.8,0.46,0,0,0.34,0.12,5.02,1179.24,16.17,30.2,0,0,-365.94,317.52,0,0,2.47,0,5.28,184.92,0,0,5.28,0,11.02,20.73,0.04,2.91,0,1.35,0,0,0,22.86,0,1.4,20.44,3.9,20.73,2.25,0,0.58,0,0,0,0.96,0,0.81,48.06,0,95,10.09,0,0,0,0.78,1.19,4.12156004E-316,0,61.5,0.02,0,0,20.73,3.46,1.45,582.01,384.67,8.28,0.57,0,261.8,1.44,0,10.93,1.41,0.12,0,0,0,20.73,16.43,27.45,1,0.4,0,0.55,0,4.46,0,58.32,0,0,2,69.92,0.49,0,144.07,0,1.17,0,3.05,184.94,0.91,0,5.25,0,-0.28,1.12,0,-3.34,0,121.21,0,-28.13,0,0,0,0,5,0.64,0,0,0,48.03,0,3.89,0,35.12,8.7,0,0,0,9.69,6,83.48,0,0,1.57,29.79,1.2,20.97,0.59,0,10.65,0,0,14.44,2.02,0,0,5.88,3.92,2.46,5.27,0,0,0,0,0,0,20.73,2.26,1.5,0.46,0.89,140,0,19.8,3.19,0,0,2.48,12.18,0,0,1.25,0,5.28,5,0,-0.05,0,0,-0.11,0,17.52,0,42.21,0,14.83,1597.07,0,1.23,970.02,0,0,0,0,2.03,0,3,0,0.19,0,0,0,70.78,260.23,0,0,1.13,-2.26,0,0,0.01,0,0,0,0.08,0,0,0,0.29,0,0.42,194,0,0.02,0,103.67,0,0,0,-0.28,0,20.73,0.38,0,0,0,0,-6.21,0,3.81,0,0.28,100.72,160.44,0,0,2.585309296E-315,3.48,14.22,46.1,3.62,0.87,3.95,0,0,0,-4.38,0,3.59,0.09,0,16,0,0,0,0,0,0,0,1.15,0,-0.16,0,1.26,6.87,0.44,-4.23,2.38,51.93,139.12,3.39,4.37,0,3.25,0,3.05,0,0,4251.41,0,0,0,121.21,20.73,4.03,0,1,1.57,2.23,6229.57,0,0.06,0,0,0.7,0.07,1.36,1.16,0.02,0,0,0.23,0.73,7.6,0,0.13,0,0.34,23.11,-1.51,0,5.24,0.04,0,1.17,0,141.24,0,7.62,1.05,2.52,29.48,8.74,0,0,0.51,0,0.1,0.68,0,-0.03,0,1.67,0.01,0,0.05,2.65,5.43,0,-6.63,3.52,0.19,164.59,0,0.9,213.29,-0.02,3.05,0.01,0,0,5.28,1,0.28,1.04,0,54.33,22.98,0,0,868.94,7.35,0,0,0,0,1.8,0,-4.08,9.51,0,0,1.91,0,1.34,1.93,243.43,22.98,0,1.44,7.69,22.83,0,6,0,3.93,3052.76,0,7241.86,0,0,0,9.9,0,16.43,-0.21,0,42.21,1.23,0.22,0.05,0.12,0,0,5.72,0.5,0,2.16,0.04,0,0.58,0.87,0,7.09347903E-316,3.06,0,1,1.15,42.21,0,0,0.08,6.76,0.7,5.73,2.03,4.46,0.01,7.6,0,1.71,0,0,0,0,4.51,0.03,0,1.33,1.04,0.54,-4.23,21,0,0,0,0,0,0.03,0,0,0.01,0,1.49,0,0,0,2,0.4,0.84,0,0,0.6,0.33,111.08,0.86,9.33,-0.3,0,0,0.01,1.4,0,3.19,0.59,0,0,0.06,0,0,-0.02,0,0,0.21,0,0.59,0,6.58,0.16,0,0,0,0,0,-3.04,0,0.97,5.08,2.79,3.7,0,6723,0.18,114.9,-0.11,26.75,68.67,42.21,0,-11.14,10,0,0,0,0,5.77,2.5,0,1353.07,169.41,0.6,4.49,0,2.45,0,-4.23,0,0.07,0,0,46.18,0,0.19,1.18,42.21,0.01,0,0.39,-0.15,0,0,3.93,1.09,3.02,2.14,0,0,1644.49,0.34,0.05,42.21,0,0,0.01,0,0,0,0,0,0,0,146.76,0,0,2.07,77.57,0,0,0,0.71,6.54,-3.05,147.76,-12.4,0,4.09,2.16,0,0,0,0,1.06,0,4.23,2.52,4.62,84.19,0,7.5,0.08,0,0,0,0,-0.19,29.79,1.56,0.12,0.13,0,33.48,-0.22,199.17,30,0,0,0,0,0.07,0.2,0,4.72,0.71,0,2.47,0.44,1.33,2.7,0,0,0.02,0.87,0,0,0,0,0.66,0.41,0,0,0,12,0.49,0,4.23,1.17,173.43,0.86,2.09,55.9,25.53,0,0.22,1.39,0,5.08,688.95,0.9,12.15,1.4,1.21,3.4,19.53,154.47,0 -UMLKV0159,L,2-METHYLNAPHTHALENE,C11H10,Aromatic with multiple condensed rings,Aromatics,91-57-6,7055,CC1=CC2=CC=CC=C2C=C1,1.8153,0,1.05,0.11,-2.54,1.24,0,0.04,0,0,0,0.26,0,0,0,0,0.02,-0.13,0,0,0,0.07,0,0.1,0.49,0,0,0.62,0.3,-3.14,0.3,0,0.69,0,0,2.19,0,0,0,30.39,1.15,89.58,-0.03,320.71,7,0,0,0,0.96,2.87,111.73,0,0,0,2,30.39,0.44,0,0.73,0,54.52,20,0.34,75.5,0,0,3.45,0.08,154.44,0.11,0.96,54.14,8.5,0.73,0,6.67,0,0.02,0,0,0.87,0.56,1.25,2.2,0,0,0.9,0,0,-7.67,0,0,3.01,129.07,0,0,0,14.98,0,0,22.8,0,0,0,0.59,22.84,80.73,0,0.35,114.45,1.05,0,0,0,12.97,0,1.32,0,20.94,0,4.41,-0.13,7.22,0,0,283.16,0,5.9,9.23,0,3,6.72,7.17,0,7,0,0,-0.08,-0.05,3.84,1.11,0,0.62,6.77,0,-3.14,5,0.56,11,0.94,-498.24,0,0,1,0,0,11,0,0.5,0.26,0,236.64,0,2.12,2.61,11.14,0,0.2,0.04,108,5.29,11.52,184.92,1.33,1.57,0.9,2.39,0.86,0,0.65,0,0,0,0.48,0,156.28,150.13,0,-0.2,1.86,0.01,0,0,0,0,1.32,0,1,18.89,0.77,0,3,0.88,1.09,0,0.54,0.08,0,1.04,0,-0.17,0,0,17,138.76,0.69,16.62,42.24,0,13.5,0.5,0,1.07,0,7.17,0.01,0,0,0,58.21,0,0,0,4.18,0,163.45,-0.1,-0.08,5.73,2.07,0,42.24,0,0,0.35,0,5.41,4.96,0,37.35,2.67,0,0.56,1.16,53.43,0.46,0,6.38,0,1.45,0,0.65,0.02,19.38,0,3.59,4.47,0,0,47.48,7,2.29,0,0.64,312.17,0,0,0.27,0,7.68,0,1.21,0,205.38,0,4.57,33.36,10.84,0.15,1.65,1.94,0,-0.01,0,1.07,1.02,3.82,0,0,0,0,0,0,0,4959.44,73.97,648.25,1.11,64.89,0,0,0,0,0,0.53,0,0,3.16,0.17,32.79,34.53,0.83,7.27,0,0,0,1.02,0,0,14.99,0,0,30.39,10.62,0,0,0,0,785.88,1.08,0.02,15.63,0,0.09,6.1,0.06,0,0,0,0,0,6.05,0,5.29,0,42.24,0.34,0,0,0.02,2.32,0,0,31.18,0,2.63,1.44,1.59,0,0.14,0.93,0.35,0,0.72,0,2.89,10.78,0,0.06,1.36,2.05,0.01,1,1.06,0,22.51,0,0.34,0.34,0.28,0,0,2.06,3.84,0,0,0,2.85,1,0,0,-267.94,676.53,5.2,0.12,5.05,245,0,5.14,0,0,1.04,0.06,-2.23,1.3,4.49,2.81,0,0.04,0,0,26.78,61.5,2.99,7,8.46,0,3105.57,0.21,0,0.06,0,0,9.77,-134.26,28.12,0,-0.2,4.5,0.01,0,0.73,0.26,0,0.9,0.78,2.11,0,0,2,30.39,0,0,2,0,0,0,0,0,611.04,0,0.34,25,0,0.63,142.08,0.83,0,0,2.71,0,47.59,5.14,0,0,33.22,0,0,0,0.49,0,0,9.44,793.04,0,0,0,0,2338.55,0,3.84,0.01,0.39,0,3.84,2.43,0,0,0.6,0.62,-0.17,3.36,0.03,0,32.67,56,1.99,0.16,5.14,1.22,1.5,0,1.11,0.62,0,0.42,0,8.13,1.91,2.7,2.41,20.94,3,0.97,0,0.78,0.33,-1.58,0.98,0.17,0,0,0.73,0.85,0,0,0,2.82,0.21,0.21,0,0,0,0.76,0,-0.01,0,0,1.11,0,0,0,5.47,1.6,634.16,20.94,0.06,2.36,3.89,9036.72,0,0.24,-0.21,0,0,3.06,0,0.39,0,0.59,0.87,0,178.15,7.04,0,43.47,0,0,0,0,3.37,0,0,0,1.1,0,0.05,1,9.55,0,0,0,5.05,4969.52,2.2,0,0,6.12,39.12,-0.04,0,0,4.87,4.98,-3.86,0.17,0,0,0.5,0,4.86,2.01,0,0.01,0,24.89,0,0,3.84,3.9,0,147.81,3243.91,39.18,0,0,0.39,11.16,4.04,1.01,7.58,0.43,0,0,91.44,3.43,1.72,7.97,0,0.05,0,-0.09,2.02,0.25,95.41,0.01,0,0.32,0,0,0.9,185.31,0.03,0.2,-0.13,3.58,0.01,1.08,0,0,0.07,1.11,28.89,36.7,6.23,5.04,3.89,7,0.33,638.25,0.76,0.08,0,5.52,0.28,58.21,2517.09,0,0,0,9.09,0,0.59,0,1.01,0,5.14,6.16,4.32,10.16,0,0,0,0.66,0,0,2.39,2.38,0,0,1.31,26.78,207.77,0,5.14,0,0,31.08,2.7,0.22,5.85,0,0.7,0.6,0,13.97,0,10.78,18,-0.03,-0.01,0,0,0,4.21,0,13.71,0,6495.98,0,0,-316,0.96,1,0,0,0,0.42,0,0.03,0.15,0.08,6.99,0,0,0,10,0.39,0,0,0.06,58.21,0,24.73,0.32,1906.91,0,0,3.11,0.45,0,0.44,0,0,0,77.22,5.29,9.82,0,0.54,14,4.4,3,0,0,2.59,0.07,1.36,5.6,0.64,7.09,-7.18,2.2,10,0,0.08,0.15,0.2,0,0,0.04,3.84,0,58.21,0.9,5.36,1.57,0,0,14.34,0,0,0,23.89,1.9,0,4.99,4.44,0,0,0,0,0,0.18,0,2.97,96.77,0,0.97,0,0,0,2.68,4.47,0,0.55,155.6,0.03,1530.38,0,0.95,0.14,0,0.44,0,0,8.15,6.86,0.01,15,-3.8,-7.07,0,-0.08,0,42.24,0,0,2.97,2.02,-0.07,1.57,0,0,0,0,2.53,0,5.02,0,1010.02,0,0.5,0,-0.14,1.31,0.98,26.03,0,1.08,-0.6,20,0,3.84,0.45,0.44,0.01,1.13,5.36,0.02,0,7.64,19.63,20.94,20.94,0,0,1490.27,0,1,3.22,5.14,-69.72,28.64,0.7,2.88,0,2.17,6.05,116.89,0.55,0.23,0.99,0.07,0,0,3.38,0,0,3.27,76.05,0,56.15,7.15,0,0.08,12.75,0,0.71,0,12.25,20.16,24,0.04,0,3.89,-0.13,0,0,0,9.93,0.35,0,42.24,0,0,1.92,5.29,0,0.02,-0.08,7.57,-0.05,-0.02,-0.03,7.41,18.15,0,55.04,680.69,0,0.08,8820.04,0.74,22,1.41,0.83,6.21,0,0.51,1.11,0,0.07,0,0,1242.48,0,0,0,3.95,0,0.38,0,0,7.82,0,0.06,-0.04,-6.63,-0.59,0,0,1.66,0.27,5.29,0,0,0.86,1.98,1.05,0,0.12,11.85,2.12,0.25,4.47,-0.2,0,76.76,0.76,0,0.46,18.41,0,93.25,0.04,0,0,0,0,0,1.25,0,-132.73,0,0,0,0,0,0,0.87,6.37,3.05,830.13,0,1.5,0.25,0,7.39,1.99,0,0,0,6.45,-0.66,4.89,62.11,0,25.72,0.55,1852.24,0,0,0,1.79,0.87,0,0.4,0.03,0,0.09,0,-0.13,2.03,0,0,0.09,-3.14,8.84,0.05,5186.55,0.48,2.51,0,0.61,0,0.02,0.69,0,0,0,1.25,0.02,0,21,0,42.24,0,461.95,0.44,14.04,4.41,19.27,49.48,0,0,0,3.39,0,0,-0.05,-0.04,10.73,0,0.24,0.59,0.83,0.92,0,3.84,18.88,0,0,4.69,6,0.04,0,5.9,0,0,0.93,0.08,0,0,93.6,0,0.01,0,0,0,0,0,1.05,34,0,0.02,0,0.09,2.16,2.4,1.11,2.95,5.5,0,1.1,0.01,44.6,0,2.98,3.15,-2.3,0.35,250.51,15,2.54,0,1.12,1.13,7,0,132.86,0.23,0,17,0,0,5.14,626.18,0.66,554.75,0,0.71,0.9,0,0.69,0.22,0.82,0.68,50.33,0,1.62,1.58,0,0.22,0.02,0,0,-72.2,161.66,0.23,0,0.8,0.99,0,1.08,0.22,0,1.03,0,1.95,0.43,382.37,0.34,1.2,0,51.05,0,0,1.13,0,0,36.13,22.1,0,0,1.25,-71.38,0.46,0,0,-0.13,0.12,2.76,1179.24,16.17,30.2,0,0,-169.93,317.5,0,0,1.71,0,4.47,173.36,0,0,5.28,0,5.29,20.94,-0.01,2.89,0,1.25,0,0,0,23.36,0,1.43,20.44,3.9,20.94,2.25,0,0.73,0,0,0,0.95,0,0.81,46.07,0.44,88.67,-3.26,0,0,0,0.72,1.05,0,0,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-UMLKV0160,L,1-N-NONYLNAPHTHALENE,C19H26,Aromatic with multiple condensed 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-UMLKV0162,L,"1,2,3,4-TETRAHYDRONAPHTHALENE",C10H12,Aromatic with attached saturated 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-UMLKV0163,L,INDENE,C9H8,Aromatic with attached unsaturated (but not aromatic) rings,Aromatics,95-13-6,7219,C1C=CC2=CC=CC=C12,1.3577,0,0.94,0.14,-3.18,1.21,0,0.3,1,0,0,0.34,0,0,0,0,-0.11,1.13,0,0,0,0.07,0,0.12,0.52,0,0,0.33,0.31,-3.69,0.29,0,0,0,0.12,1.71,0,0,0,20.79,-4.52,83.75,-0.06,320.8,6,0,0,0,0.76,2.07,0,0,0,0,1.88,20.79,0.44,0,0.64,0,81.85,17,0,0,0,0,3.3,0.2,110.32,0,0.04,0,8.3,0.29,0,4.41,0,0,0,0,0.84,0.1,1.15,2.09,0,0,1.01,0,0,-8.95,0,0,2.82,108.97,0,0,0,1.02,0,0,22.7,0,0,0,0.32,15.15,67.49,0,0.51,92.06,0.94,0,0,0,9.29,0,1.39,0,14.2,0,3.79,-0.23,7.16,0,0,286.28,0,4.11,8.91,0,3,0,0,0,6,0,0,0.06,-0.04,3.97,0,0,-1.06,6.83,0,-3.69,4,0.1,9,0.94,-350.54,0,0,1,6.58,0,9,0,0.58,0.34,0,238.84,0,0,1.78,7.03,0,0.15,0,70,15.63,10.6,0,0,1.58,0.7,1.7,0.62,0,0.66,0,0,0,0.53,0,157.17,121.61,0,-0.17,1.47,0.01,0,0,0,0,-6.21,0,0,0,0.57,0,0,0.97,0.88,0,0.54,0.09,0,0,0,-0.31,0,0,14,138.5,0,7.81,28.79,0,11,0.25,0,0.88,0,6.35,0,0,0,0,140.64,0,0,0,3.6,0,184.92,-0.22,0.06,3.24,1.74,0,28.79,0,0,0.38,0,4.6,9.09,0,30.32,2.45,0,0.49,0.89,43.59,0.76,0,6.34,0,1.32,0,0.61,0,21.45,0.01,3.97,4.45,0,0,-186.18,6,1.5,0,0,205.31,0,0,0.22,0,6.1,0,1.03,0,177.99,0,3.53,27.66,6.25,0.25,1.66,1.81,0,-0.02,0,0.97,0,3.21,0,0,0,0,1.12,0,0,3042.36,63.49,593.84,0.78,54.52,0,0,0,0,0,0,0,0,2.32,2.26,22.83,14.02,0.45,7.29,0,0,0,0.83,0,0,12.19,0,0,20.79,8.05,0,0,0,0,444.2,1.17,0.05,9.5,0,0.01,6.85,0.02,0,1,0,0,0,3,0,15.63,0,28.79,0,0,0,0,2.77,0,0,28.3,0,2.34,0.94,1.42,0,0.11,0,0.34,0,0.91,0,2.71,5.71,0,0.02,0,2.06,0,0,0.76,0,18.56,0,0,0,0.29,0,0,1.04,3.2,0,0,0,2.31,0,0,0,-188.51,0,5.24,0.14,0,245.75,0,4.88,0,0,0.89,0.02,-1.57,0.64,4.29,3.05,0,0.05,0,0,17.8,0,2.22,6,222224.96,0,924.59,0,0,0.02,0,0,0,315.49,27.79,0,-0.17,0,-0.03,0,0.64,0.26,0,1.01,0.7,3.56,0,0,2,20.79,0,0,0,0,0,0,0,0,312.89,0,0,21,0,0.49,116.06,0.75,0,0,1.41,0,38.12,4.88,0,0,0,0,0,0,0.03,0,0,9.23,118.11,0,0,0,0,1558.72,0,2.79,0,0.39,0,3.2,4.18,0,0,0.48,0.86,1.02,3.19,0.04,0,5,46,1.86,1.49,4.88,1.07,0,0,0,0.54,0,0.39,0,6.65,1.87,2.41,2.04,14.2,3,1.07,0,0.49,0.19,-0.38,0.01,0.1,0,0,0.41,0,0,0,0,2.74,0.22,-0.83,0,0,0,0.89,0,-0.02,0,0,0,0,0,0,3.14,0,512.75,14.2,0.02,1.94,3.87,6407.62,0,0.25,-0.2,0,0,2.89,0,0.07,0,0.48,0.35,0,134.59,6.92,0,41.97,0,0,0,0,3.21,0,0,0.06,0,0,-0.05,0.33,8.96,0,0,0,0,4060.32,2.37,0,0,4.41,34.52,-0.03,0,0,4.48,4.55,-6.83,0,0,0,0.71,0,4.67,0.93,0,0,0,19.49,0,0,3.2,0,0,121.36,2620.49,25.82,0,0,0.45,4.74,3.85,0.07,7.31,0.29,0,0,74.67,2.32,1,4.57,0,0.06,0,-0.19,1.45,8.52,100.53,0,0,0.19,0,0,1.01,0,0.03,0.2,-0.23,0,0,1.17,0,0,0.07,0.89,29.67,36.23,3.88,4.49,3.88,4.91,0.42,194.18,0.67,0,0,4.86,0,140.64,2070.16,0,0,0,8.87,0,0.57,0,1.04,0,4.88,3.84,1.65,0,0,0,1.12,0.47,0,0,1.8,2.13,0,0,1.1,17.8,0,0,4.88,0,0,0,2.73,0.21,4.69,0,0.7,0.48,0,8.45,0,10.56,11,0,-0.01,0,0,0,1.95,0.01,11.17,0,5466.23,0,0,-368.46,0.44,0,0,0,0,0.39,0,0.04,0.38,-0.17,6.72,0,0,0,8,0.45,0,0,0.06,140.64,0,27.79,0.32,0,0,0,2.69,0.32,0,0.45,0,0,0,55.16,15.63,7.75,0,0.54,9,3.96,2,0,0,1.12,0.04,1.36,3.85,0.75,7.08,-12.71,2.2,8,0,0,0.48,0.2,0,0,0.05,3.2,1,140.64,1.01,4.47,1.13,0,0,8.68,0,0,0,15.53,1.69,0,13.06,4.19,0,0,0,0,0,0.18,0,2.79,6.35,0,0.05,0,0,0,2.38,4.45,0,0.12,125.83,-0.15,1191.6,0,0.51,0.1,0,0.32,0,0,6.73,0,0,0,33.93,63.1,0,0.06,0,28.79,0,0,1.41,1.94,-0.1,1.4,0,0,0,0,2.25,0,2.33,0,1155.16,0,0.5,0,0.01,0,0,21.17,0,1.17,1.41,13,0,3.2,0.45,0.44,0.01,1.1,4.47,-0.11,0,5.76,15.9,14.2,14.2,0,0,0,0,0,3.04,4.88,-68.58,23.15,0.7,2.54,0,2.06,2.78,119.44,0.56,0.24,0.79,0.09,0,0,3.23,0,0,0.55,76.85,0,56.09,7.15,0,0.1,13.59,0,0.58,0,5.51,0,15,0.05,0,0,1.13,0,0,0,9.72,0.38,0,28.79,0,0,1.79,15.63,0,0.01,0.06,0,-0.04,0.02,-0.04,7.4,2.22,0,34.31,385.28,0,0,7372.59,0.84,18,1.2,0,6.25,0,0.1,0,0,0.02,0,0,0,0,0,0,3.71,0,0.32,0,0,4.59,0,0.07,1.04,-7.86,0.28,0,0,1.2,0,15.63,0,0,0,1.67,0.94,0,0.18,11.85,0,0.25,4.45,-0.17,0,48.31,0.6,0,0,15.15,0,0,0.05,0,0,0,0,0,0,0,63.1,0,0,0,0,0,0,0.84,4.28,0,883.48,0,1,0,0,7.19,1.85,0,0,4.6,4.02,0.04,5.5,49.28,0,16.76,0.56,1539.5,0,0,0,1.52,0.84,0,0.23,0.04,0,0.11,0,-0.23,1.91,0,0,0,-3.69,6.33,0,4283.21,0.51,0.89,0,0.61,0,0,0,0,0,0,1.49,-0.11,0,17,0,28.79,0,475.46,0.44,12.26,3.3,9.33,44.1,0,0,0,3.09,0,0,-0.03,-0.01,4.52,0,0.06,0.68,0,0.65,0,3.2,15.71,0,0,3.17,4,0.05,0,5.74,0,0,0.94,0.1,0,0,65.36,0,0.01,-0.01,0,0,0,0,0.94,28,0,-0.11,0,0.11,1.22,2.34,0,0,4.5,0,0,0,36.8,0,2.81,3.16,1.89,0.39,0,0,2.49,0,1.08,1.1,6,0,33.59,0.22,0,14,0,0,4.66,652.62,0.16,0,0,-3.34,0.78,0,0,0.3,0.97,0.34,39.81,0,1.4,1.04,0,6.21,-0.11,0,0,169.66,132.35,6.68,0,0.91,0.29,0,1.17,0,0,1.09,0,1.5,0.43,388.86,0,0,0,49.86,0,0,1.1,0,0,0,15.64,0,0,1.32,33.93,0.53,0,0,1.13,0.1,1,953.48,18.67,30.16,0,0,-198.15,257.65,1,0,1.6,0,4.45,0,0,0,4.69,0,15.63,14.2,0.03,2.35,0,1.18,0,0,0,15.17,0,1.43,16.55,3.89,14.2,2.26,0,0.64,0,0,0,0.92,0,0.56,32.44,0,56.33,7.66,0,0,0,0.73,0.94,0,0,31.08,0.02,2.4,0,14.2,3.35,1,576.84,404.72,8.03,0.02,0,218.63,1.47,0,8.75,1.17,0.1,0,0,0,14.2,10.67,26.81,0,0.34,0,0.55,0,4.17,0,51.88,0,0,1,69.01,0.51,0,142.77,-0.04,1.16,0,2.54,145.9,0.96,0,3.92,0,-0.23,1.22,0,-5.24,0,140.64,0,-27.76,0,0,0,0,4,0.13,0,0,0,32.4,0,3.89,0,28.66,4.81,0,0,0,5.48,5,67.49,0,0,1.61,20.79,1.19,16.96,0.64,0,5.37,0,0,9.3,1.27,0,0,4.54,3.85,2.06,4.26,0,0,0,0,0,0,14.2,1.44,1,1.53,0.64,79,0,16.04,2.68,0,0,2.05,5.02,0,0,1.03,0,4.45,4,0,0.01,0,0,-0.17,0,7.45,0,28.79,0,12.87,1306.51,0,1.22,800.88,0,0,0,0,0,1,2,0,0.19,0,0,0,51.15,124.52,0,0,0,-0.09,0,0,0.01,0,0,0,0.17,0,0,0,0.24,0,0.12,129,0,0.02,0,76.67,0,0,0,-0.23,0,14.2,0.32,0,0,0,0,-9.74,0,3.26,0,0.26,34.83,169.02,0,0,0,1,8.44,0,2.92,0.84,3.95,0,0,0,-2.62,0,3.06,0.11,0,13,0,0,0,0,0,0,0,0.9,0,-0.2,0,1.27,4.87,0,-3.69,1,35.6,118.06,3.28,3.33,0,2.2,0,0,0,0,1312.38,0,1,0,140.64,14.2,2.84,0,1,1.42,0.79,5153.06,0,0.05,0,0,0.68,0.03,1.46,0.94,-0.02,0,0,0,0.66,5.99,0,0.13,0,1.13,24.28,-1.32,0,3.49,0.05,0,1.16,0,156.33,0,6.92,0.9,2.06,26.82,9.48,0,0,0.51,0,0.1,0.67,0,-0.05,0,1.69,0.01,0,0,2.38,4.74,0,-8.51,3.73,0.14,137.13,0,0.91,0,-0.02,2.54,0.02,0,0,4.45,1,0,1.1,0,63.27,15.45,0,0,719.51,7.35,0,0,0,0,1.82,0,-33.69,8.73,0,0,1.63,0,1.11,1.74,248.39,15.45,0,0.94,6.07,15.16,0,5.75,0,3.22,2492.92,0,3976.91,0,0,0,9.29,0,16.52,-0.03,0,28.79,0.99,0.24,0.21,0.04,0,0,5.08,0.55,0,2.2,0.04,0,0.21,0.87,0,0,2.06,0,1,1.2,28.79,0,0,0.09,1.46,0,5.51,2.04,3.84,-0.02,5.99,0,1.62,0,1.12,0,0,3.74,0.03,0,1.12,1.1,0.51,-3.69,16.83,0,0,0,0,0,0,0,0,0.01,0,1.56,0,0,0,1,0.45,0.04,0,0,0.58,0.27,5.08,0.89,9.37,0.09,0,0,0.01,1.02,0,2.95,0.59,0,0,0.11,0,0,-0.05,0,0,0.12,0,0.73,0,6.35,0.08,0,0,0,0,0,-1.65,0,0.97,0,0.11,3.59,0,4557.81,0.14,72.91,-0.17,27.55,26.5,28.79,0,1.53,8,0,0,0,0,0,2,0,155.42,164.67,0.66,3.81,0,3.2,0,-3.69,0,0.09,0,0,40.37,0,0.19,1.06,28.79,0,0,0.33,-0.24,0,0,3.92,1.2,2.77,0,0,0,802.1,1.13,0.1,28.79,0,0,0,0,0,0,0,0,0,0,2000024.66,0,0,2.08,55.16,0,0,0,0.71,5.17,-1.95,151.84,3.51,0,4.18,2.2,0,0,0,0,0.96,0,3.6,2.36,3.74,85.53,0,6,0.28,0,0,0,0,-0.17,20.79,0.54,0,0.07,0,25.26,0.06,177.55,20,0,0,0,0,0.07,0.16,0,3.96,0.72,0,2.12,0.44,1.39,2.48,0,0,0.02,0.84,0,0,0,0,0.44,0.35,0,0,0,10,0.48,0,4.23,0.98,173.76,1.04,1.12,43.3,-100.12,0,0.62,1.2,0,2.17,589.52,1.01,12.15,1.28,1.17,3.18,6.56,154.15,0 -UMLKV0164,L,FORMIC ACID,CH202,Organic Acid,,64-18-6,284,C(=O)O,1.0535,0,0,0.69,-8.48,-2.44,0,0,0,0,0,0.25,-0.01,197.84,0,0,-0.05,0,0,0,0,0,0,0.66,0.41,0,1,0,0.24,-0.54,0.71,0,0,0,0,0,0,0,0,5.19,-0.19,33.9,0,367.96,1,0,0,0,3.39,-0.3,0,0,0,0,1.38,2.72,0.85,0,0.74,0,5.26,0,0,0,2,0,1.99,0,5.46,0,0,0,0,0,0,1.33,0,0,0,0,1.13,3.27,0.24,0.38,0,0,0.92,0,0,0,-0.44,0,1.18,65.11,0,0,1.04,0,0,0,21.61,1.04,0,0,0,0,0,0,0,-16.23,0,0,0,0,1.91,0,0,0,1.84,0,1.78,0,8.09,0,0.23,200.55,0,0,4.17,0,0,0,0,0,1,0,0,0,-0.07,0,0,0,-2.16,9.2,0.39,-0.64,1,0,3,1.11,27.78,0,0,0,0,0,1,0,1,0.25,0,183.69,0,0,0,1.62,-2.16,0,0,6,1.4,6.58,0,0,0.39,0,0,3.2,0,0.59,0,0,0,0,0,0,47.68,0,-0.14,0,-0.08,0,0,0,0,-20.61,0,0,0,0,0,0,0,0,0,0.58,0,0,0,0,0,0,0,3,161.25,0,0,3.33,0,3,0.5,0,1.37,0,2.2,0.06,0,0,0,5.39,0,0,0,0.53,8.36,0,0,0,0.1,4.5,0,2.99,0,0,2.25,0,1.82,1.75,0,12.3,1.35,0,0.19,0,8.57,0,0.85,14.56,0,2.02,0,0.46,0,58.56,0,0,0.44,0,0,-82.42,0,0,1,0,0,0,0,0,0,2.71,0,0.29,0,56.55,0,33.2,0,0,0,0.38,1.02,0,0,0,0.42,0,0.49,0,0,0,0,0,0,0,0,6.97,0,0,2.83,0,0,0,0,0,0,0,0,2,0.12,1.4,0,0,9.85,0,0,0,1.3,0,0,2.76,0,0,2.72,0,0,0,0,0,50.28,0,0,0.44,0,0,2.45,0.1,0,0,0,0,0,0,0,1.8,0,5.68,0,0,0,0,-7.66,0,0,16.19,0,0.38,0,0.49,0,0,0,0.42,0,0,0,1.39,0,0,0.18,0,1.64,0.06,0,0,0.5,4.91,0,0,0,0,0,0,0,1.05,0,4.41,0,0.11,0,4.41,0,11.5,0,0,0.41,0,123.79,0,0.11,0,2,1.21,0.18,0.1,0,2.2,2.32,0,-0.22,0,0,2.73,0,0,1,666666.67,0,0,0,0,0.16,0,0,0,0,0,0,0.33,0,-0.03,0,0.75,0.33,0.02,1.22,0.82,26.73,0,0,0,3,0,0,0,0,0,0,0,0,44.67,0,0,0,0,0.63,46.01,0.58,0,0,0,0,8.69,0.07,15.25,0,0,0,0,0,3.25,0,0,4.85,0,0,0,0,0,17.14,0,0,0,0.38,0,1.15,16.19,0,0,0.63,0,0,1.75,0.53,0,0,6,1.45,0.13,0.13,0.42,0,0,0,0.45,0,0.89,0,0,5,0.18,1.45,3.51,1,0.63,0,2.94,0,-2.88,0,0.25,0,0,2.87,0,0,0,0,8.5,0.66,-0.12,0,0,0,0,0,0.06,0,0,0,0,0,0,0.27,0,234.57,2.06,0.18,1.22,3.2,113.1,0,0.19,-0.35,0,0,1.06,0,0,0,0.61,0.93,0,5.61,0,0,0,0,0,0,0,1.37,0,0,0,0,2,0,1,6.18,0,0,0,0,918.47,2.32,0,0,0.56,16.89,0,0,0,0.28,0,0,0,0,0,0,2,2.2,0,0,0.06,0,11.15,0,0,1.05,0,0,0,867.53,4.73,0,0,0,0,1.95,0,3.5,0,0,0,57,7.96,0,0,0,0,0,0,3.71,0.95,24.96,0.05,0,0,0,0,0.62,0,0.09,1.36,0,0,0,0,0,0,0,0,0,0,1.08,0,2.94,1.2,0,0,0.78,0,0,0,0,4.2,300.33,0,0,0,3.89,0,0.48,0,0,1,0.09,1.12,0,0,0,0,0,0.64,0,0,-0.31,4,0,0,0,2.83,0,0,0.13,6.89,0,0,1.3,6.64,1.4,1.04,0.98,0.61,0,0.42,0,4.57,0,-2.89,0,0,0,0,0,0,2.97,0,370.1,0,0,0,0,1,0,0,0,0.89,0,0,0,-0.08,0,0,0,0,1,0,0,0,0,4.2,0,0,0.25,0,0,8.36,0,0.53,0,1.04,0,0,0,2.73,1.69,0,0,0.57,0,0.5,0,0,0,0,0,0.88,1.35,1,0,0,0,3,0,0.5,0.07,1.36,0,0,-0.59,2.8,0,4.37,0.73,1.41,3.02,0,0,0.41,0.06,0,0,1.87,0,0,4.35,0,0,0,0.5,0,0,0.11,-0.19,0.41,0,0,0,0,0,0,0.39,0.43,0,2.32,39.34,-0.05,285.29,0,0,0.25,0,0,0,8.7,3.07,0,0,0,0,0,0,0,1.04,3.16,0,0,0,0,1.38,0,0,0,0,0,1.02,0,0,0,0,0,0.39,0,-0.44,0,0,4.7,0,0,0,0,0,1.89,0.71,0.41,0,0.96,1.41,-0.05,0,3,5.42,2.57,1.74,0,0,0,0,0,1.61,0.05,-74.92,4.41,1.21,0.35,0,0.37,0,130.42,0.42,0.66,0,0,0,0,1.3,0,0,0,131.65,0,34.12,9.54,0,0,21.97,0,0,0,0.05,0,0,-0.51,0,0,0,0,0,0,4.17,2.25,37.3,3.15,0,0,1.03,1.46,0,0,0,0,0.05,0,0,7.87,0,0,0,0,0,0,495.15,0.6,4,0,0,0,0,0,0,0,0,0,1,0,0,0.59,0,0,0,0.15,0,0,0.26,0,-0.61,0,-36.59,0,2,0,2.66,0,1.4,0,0,0,0,0,0.5,0.55,12,0,0.14,0.51,0.41,0,2000000,2.05,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1.88,0,0,0,0,0,0,0,3.22,0.71,0,0,0,1.11,-11.56,5.09,34,0,1.95,0.5,412.56,0,-0.13,0,0.33,1.11,0,0.25,0,0,0.59,0,0,1.22,0,0,0.57,-0.51,1.51,0,708.94,0.37,0,0,0.9,0,0,0,0,-0.05,0,-10.14,-0.47,1,5,0,2.99,0,479.1,0.89,1.82,8.96,0.01,15.09,0,0,0,0.8,0,0,-0.75,-1.44,0.01,0,0,1,0,0,0,1.05,-0.25,0,0,0,2,-0.22,0,31.41,0,0,1.08,0,8.7,0,4.73,0,0.25,0,0,0,0,0,0,2.02,0,-0.2,8.7,0,0,18.2,0,0,1.17,0,0,0.03,4.33,0,0.42,2.59,0,0.54,0,0,14.25,0,0,0,1,0,0,-0.34,0,3,0,0,1.29,0,0,0,0,-22.06,0.53,0,0,0.18,0,4.46,91,0,0,0,0,0.82,-0.6,0,0,0,36.66,0.65,0,0.6,0,0,0,0,0,0,0,0,0.72,245.61,0,0,0,-30.65,0,0,0.03,0.5,0,0,4.64,0,0,1.7,0,1,0,0,0,1.24,0,170.59,21.36,46.91,0,0,0,16.19,0,0,0.3,0,0.43,0,0,0,0,0,1.4,2.12,0,0.98,0,0,8.36,0,0,1.91,0,0.35,5.55,2.87,1.75,2.07,0,0.74,0,0,0,1.47,0,0,1.67,0,0,0,0,0,0,1.15,0,0,0,0,0,0,0,1.74,2.05,0,261.79,33.87,3.5,0,0,39.41,0.25,0,3.14,0.49,0.27,0,0,0,2.68,1.47,-40.56,0,0.26,0,0.54,8.36,2.58,0,11.61,0,0,0,75.08,0.67,0,177.24,-0.54,1.53,0,0.89,25.79,1.08,0,0,0,0,0,0.03,5.75,0,5.07,0,-17.36,0,0.35,0,1,1,0,0,0,0,1.59,0,4.46,0,4.96,0,0,0,0,0.27,1.5,0,0,0,0.38,7.83,1.61,7.61,0.75,0,666666.67,0,0,1.5,0,0,0,1.24,1.94,1.63,0.72,0,0,0,0,0,0,3.47,0.27,0.5,0,3.16,4,0,5.56,1.11,0,0,0,0,0,0,1.18,0,0.43,1,0,0,0,0,0.12,0,0.01,0,5.94,0,-0.25,658.23,0,1,262.2,6.89,0,0,0,0,0,0,0,0.89,0,0,0,0.98,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.32,6,0,0.12,0,8,0,0,0,0,0,2.06,0.22,0,0.04,0,0,13.89,0,0.91,0,0.55,0,0,0,0,0,0,0.41,0,-0.32,1.76,3.25,0,0,0,-10.61,0,0.97,0.58,0,1,0,0,0,0,0,0,0,0,0,0.24,0,1.16,1.36,0,-0.51,0,5.46,40.8,3.39,0,0,0.4,0,0,0,0,0,0,0,0,4.2,2.06,0,0,0.15,1.13,0,802.21,0,0.31,0,0,0.9,0,0,1.06,-0.23,0,0,0,1.99,1.49,0,0,0,0,21.36,0,0,4.35,-0.69,0,1.53,-0.01,123.97,0,11.79,1.01,0.71,15.35,0,0,0,0.85,0,0,0.5,0,0,0,0.99,0.19,0,0,1.03,0,0,0.43,1.39,0.42,0,0,0.79,0,-0.16,0.89,0,0,0,0.49,0,0,0.49,0,28.72,1.26,0,0,235.51,9.1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-UMLKV0165,L,ACETIC ACID,C2H402,Organic Acid,,64-19-7,176,CC(=O)O,0.9043,0,0,0.27,-7.7,-1.73,0,3.18,0,0,0,0.39,-0.01,160.49,0,0,-0.47,0,0,0,0,0,0,0.25,0.39,0,1,0.58,0.29,-0.94,0.58,0,0,0,0,0.59,0,0,0,7.44,-4.82,48.77,0.08,342.05,0,0,0,0,0.55,0.09,0,0,0,0,1.59,5.2,0.69,0,0.54,0,7.06,0,0,0,2,0,2.5,3.22,9.29,0,0,0,2.76,1.72,0,1.3,0,0,0,0,0.91,0.94,0.76,0.82,0,0,0.39,0,0,1.01,-0.28,0,2.7,116.63,0,0,0.93,0,0,0,26.33,0.93,0,0,0,1.97,0,0,2.5,103.7,0,0,0,0,3.23,0,-0.83,0,3.59,0,2.53,0.96,9.18,0,0.16,207.89,0,0,6.19,0,0,0,0,0,0,0,0,0,-1.57,0,0,0,23.85,7.5,0.33,-0.82,1,0,4,1.04,-185.09,0,0,0,0,0,2,0,0.8,0.39,0,175.52,0,1.08,0,3.19,-2.16,0,0,9,2.58,7.46,0,0,0.85,1.59,0.42,0.08,0,0.56,0,0,0,0,0,184.92,68.66,0,-1,0,-0.04,0,0,0,0,-4.2,0,1,0,1.57,0,0,0,1.26,0,0.76,0,0,0,0,0.34,0,0,6,154,0,2.9,6.84,0,3.5,0.5,0,0.27,0,2.64,0.03,0,0,0,10.17,0,0,0,1.21,9,0,0.47,0,0.05,6.83,0,6.42,0,0,2.5,0,2.91,1.76,0,16,1.46,1,0.36,0.84,12.64,0,0.56,14.5,0,1.48,0,0.68,0,47.58,0,0.91,1.01,0,0,-42.03,0,0.35,1,0,20.16,0,0,0.3,0,3.58,0,0.53,0,86.1,0,42.39,1.02,0,0,0.74,1.32,0,0.02,0,0.59,0,0.93,0,0,0,0,0,0,0,0,16.25,85.89,0,9.11,0,0,0,0,0,0,0,0,1.33,0.24,4.29,0,0,8.2,0,0,0,0.4,0,0,4.56,0,0,5.2,0,0,0,0,0,95.08,0,0,1.5,0,0,3.09,0.16,0,0,0,0,0,0,0,2.54,0,9.6,0,0,0,0,-6.43,0,0,18.58,0,0.08,0,0.61,0,-0.13,0,0.76,0,3.46,0,1.61,1.04,0,0.13,0,1.68,0.03,0,0.74,0.5,6.73,0,0,0,0,0,0,0.23,1.67,0,4.49,0,0.52,0,4.49,0,-415.59,0,0,0.43,0,137.4,0,1.14,0,2,0.42,0.13,0.09,0,2.94,2.41,0,-0.15,0,0,4.65,0,0.11,2,750000,0,0,0,0,0.09,0,0,0,0,0,0,0.07,0,-0.08,0,0.53,0.24,0.02,0.51,0.62,21.74,0,0,0,5.39,0,0,0,0,0,0,0,0,50.86,0,0,0,0,0.38,60.02,0.61,0,0,0,0,13.31,1.08,16.42,0,0,0,0,0,1.21,0,0,6.59,0,0,0,0,0,125,0,0.24,0,0.58,0,1.75,19.05,0,0,0.38,0.01,0,2.19,0.12,0,0,12,1.61,0.25,1.15,0.28,0,0,0,0.45,0,0,0,0,4.17,0.55,0.4,5.81,1,0.42,0,0.27,0.09,-43.28,0,0.5,0,0,0.4,0,0,0,0,5.29,0.5,-0.77,0,0,2,0.3,0,0.16,0,0,0,0,0,0,1.06,0,353.75,3.53,0.13,0.08,3.38,688.83,0,0.3,-0.35,0,0,1.93,0,0,0,0.36,0.97,0,47.48,0,0,0,0,0,0,0,2.09,0,0,0,0,4,0.18,1,6.68,0,0,0,0,1404.15,2.41,0,0,1.43,20.38,0,0,0,1.32,0,42.23,0,0,0,3.45,2,2.94,0.14,0,0.03,0,12.47,0,0,1.67,0,0,2.81,1364.16,6.65,0,0,0.51,0.77,2.56,0,5.09,0,0,0,77.67,1.07,0,0.64,0,0,0,0.2,1.7,1.86,55.83,0.02,0,0,0,0,1.4,0,0.07,2,0.47,0,0,0,0,0,0,0,18.56,0,1.21,0,3.22,1.85,1.93,0,0.57,0,0,0,0,10.35,691.77,0,0,0,5.78,0,0.59,0,0,1,1.11,1.22,0,0,0,0,0,0.55,0,0,-0.23,6,0,0,0.05,4.66,0,0,1.15,7.42,0,0,1.69,5.3,1.87,0.93,0.93,0.36,0,1.48,0,6.88,0,-1.33,0,0,0,0,0,0,4.51,0,1449.41,0,0,109.26,0,2,0,0,0,0,0,0,4.7,0.45,0,0,0,0,1,0.51,0,0,0,10.32,0,0.91,0.31,0,0,9,0,0.37,0,0.93,0,0,0,4.65,2.64,0,0,0.75,0,0.78,0,0,0,0,2.07,1.03,2.11,0.8,6.72,36.42,0,3,0,0.67,0.14,2,0,0,-0.22,3.17,0,12.64,1.38,1.73,1.32,0,0,1.41,0.04,0,0,3.85,0,0,5.97,0,0,0,0.5,0,0,0.17,-0.22,1.33,0,0,0,0,0,0,0.4,0.93,0,3,62.37,-0.48,415.51,0,0,0.12,0,0,0,8.36,3.44,0,0,0,0,0,0,0,0.93,6.67,0,0,0,1,1.42,0.36,0,0,0,0,0.94,0,0,0,0,0,0.42,0,-0.25,1,0,7.79,0,0,0,0,0,2.4,0.58,0.41,0.03,2.1,1.73,0.41,0,4,8.15,4.6,3.46,0,0,0,0,0,1.95,1.05,-54.61,8.25,1.08,1.21,0,0.9,0,109.4,0.44,0.5,1.61,0.18,0,0,2.07,0,0,0,100.57,0,40.72,8.58,0,0.2,20.7,0,0,0,4.91,0,0,-0.22,0,0,0,0,0,0,6.19,2.5,37.3,6.67,0,0,1.3,3.16,0,0.05,0,0,0.01,0,0.28,7.8,0,0,1.33,0,0,0,1374.05,0.68,7,1.32,0,0,0,2.7,0,0,0,0,1,0,0,0.59,0,0,0,0.22,0,0,0.95,0,-0.25,0,-26.88,0,2,0,1.4,0,2.58,0,0,0,0.05,0,0.5,0.55,12,1.08,0.18,0.93,-0.57,0,3000000,1.21,0,0,0,0,0,0.14,0,0,0,0,0,0,0,0,0,0.09,0,0,0,0,1.67,0,0,0,0,-0.5,0,0,4.69,1.26,0,0,0,1.25,-9.28,5.93,37,0,4.04,0.5,581.04,0,-0.04,0,0.69,1.27,0,0.5,0.1,0,0.2,0,0.33,1.57,0,0,0.7,-0.82,2.31,0,1659.38,0.49,0,0,1.12,0,0,0,0,-0.03,0,-6.6,0.36,1,8,0,6.43,0,518.87,0,2.32,2,4.02,33.39,0,0,0,1.5,0,0,-0.84,-5.41,0.99,0,3.38,0.8,0,0,0,1.67,-0.83,0,0,0,2,-0.16,0,17.64,0,0,1.02,0.21,8.36,0,6.65,0,0.2,0.05,0,0,0,0,0,3.02,0,-0.44,8.36,0.5,0.43,11.97,0,0,1.67,0,0,0.04,9.34,0,1.25,2.85,0,0.32,0,0,7.77,0,0.28,0.29,0,0,0,-0.27,0,6,0,0,1.7,510.97,0,0,0,15.82,0.51,0,0,0.36,0.3,0.55,95.78,0,1.3,0.59,0,1.6,-0.1,0,0,0,58.43,1.27,0,0.68,0,0,0,0,0,0,0,0,1.26,267.07,0,0,0,-45.03,0,0,0.35,0.5,0,0,10.22,0,0,1.35,0,0.8,0.01,0,0,1.56,0,325.8,21.91,44.22,0,0,126.69,73.42,0,0,0.67,0,0.93,0,0,0,0,0,2.59,3.65,0,0.96,0,0.44,9,0,0,3.98,0,0.29,8.44,3.18,3.46,2.07,0,0.54,0,0,0,1.64,0,0,4.71,0,3,0,0,0,0,0.99,0,0,0,0,0,0,0,3.46,2.58,0,306.15,125.82,5.09,1.25,0,82.05,0.36,0,5.33,0.14,0.28,0,0,0,4.62,2.88,-46.21,1,0.37,0,0.64,9,3,0,19.25,0,0,0,69.18,0.42,0,165.94,2.38,1.44,0,0,44.82,2.27,0,0,0,0.89,0,0,-51.95,0,10.55,0,-15.63,0,0.35,0,1,1,1.33,0,0,0,4.83,0,4.7,0,8.64,0.72,0,0,0,0.94,2,7.25,0,0,0.84,10.39,1.28,12,0.53,0,750000,0,0,2.93,0,0,0,1.9,2.13,2.46,1.4,0,0,0,0,0,0,5.81,0.72,1.5,0,0.7,9,0,8.32,1.31,0,0,0,0.75,0,0,0.43,0,0.93,1,0,0,0,0,-1.17,0,3.21,0,9.99,0,0,804.53,0,0.88,345.13,7.42,0,0,0,0,0,1,0,0.51,0,0,0,4.86,0,2,0,0,0,0,0,0,0,0,0,3.66,0,0,0,2.19,0,2.09,10,0,0.13,0,48,0,0,0,0.46,0,3.53,0.38,0,0.03,0,0,-23.14,0,1.03,0,1,0,0,0,0,0,0,1.48,0,-0.08,1.62,3.46,0,0,0,-14.69,0,1.08,0.2,0,3,0,0,0,0,0,0,0,0,0,0.43,0,1.19,1.8,0,-0.82,0,9.29,58.09,3.66,0,0,0.85,0,0,0,0,0,0,0,0,10.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-UMLKV0166,L,PROPIONIC ACID,C3H602,Organic 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-UMLKV0167,L,N-BUTYRIC ACID,C4H8O2,Organic 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-UMLKV0168,L,2-METHYLPROPIONIC ACID,C4H8O2,Organic 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-UMLKV0169,L,N-PENTANOIC ACID,C5H10O2,Organic 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-UMLKV0170,L,3-METHYLBUTYRIC ACID,C5H10O2,Organic 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-UMLKV0194,L,METHYL FORMATE,C2H4O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",,107-31-3,7865,COC=O,0.3134,0,0,0.27,-8.31,-7.24,0,3.01,0,0,0,0.2,0.01,111.65,0,0,0.6,0,0,0,0,0.11,0,0.25,0.57,0,0,0,0.35,-0.87,0.5,0,0,0,0,0.59,0,0,0,10.39,6.2,45.23,0.06,361.47,1,0,0,0,0.5,-0.21,0,0,0,0,1.52,5.61,0.69,0,0.74,0,10.15,1,0,0,2,0,2.81,3.07,10.32,0,0,0,12.52,1.1,0,1.3,0,0,0,0,0.82,1.03,0.41,0.47,0,0,1.26,0,0,2.05,-0.28,0,1.8,125.47,0,0,0,0,0,0,22.17,0,0,0,0,4.97,0,0,2.81,119.23,0,0,0,0,2.95,0,0,0,3.7,0,2.44,-0.15,7.7,0,0,195.3,0,0,5.51,0,0,0,0,0,1,0,0,0,0.07,0,0,0,-1.55,7.5,0.33,-0.85,1,0,4,1.04,-188.71,0,0,0,0,0,2,0,0.8,0.2,0,175.52,0,1.31,0,2.47,-2.16,0,0,14,2.17,7.54,0,0,1.08,1.52,1.21,0.41,0,0.56,0,0,0,0,0,185.05,68.66,0,0.07,0,-0.16,0,0,0,0,10.58,0,1,0,1.47,0,0,0,1.22,0,0.62,0,0,0,0,0.34,0,0,6,153.22,0,0.53,7.05,0,3.75,0.33,0,0.27,0,2.64,0.03,0,0,0,7.92,0,0,0,1.15,8.95,0,-0.58,0,0,4.63,0,6.3,0,0,1.63,0,1.94,2.54,0,16,1.46,0,0.27,1.09,13.34,0,0.37,14.5,0,1.78,0,0.7,0,44.28,0,1.28,0.86,0,0,105.77,0,0.94,0,0,48.57,0,0,0,0,3.41,0,0.44,0,152.34,0,30.47,8.57,0,0,1.06,1.19,0,-0.02,0,0.82,0,0.88,0,0,0,0,0,0,0,0,13,183.24,0,7.44,0,0,0,0,0,0,0,0,3,0,4.09,0,0,8.84,0,0,0,0.4,0,0,4.56,0,0,5.62,0,0,0,0,0,96.43,0.02,0,1.46,0,0,2.72,0.12,0,0,0,0,0,1.11,0,1.98,0,12.28,0,0,0,0,-19.01,0,0,19.17,0,0.41,0,1.16,0,-0.19,0,0.45,0,3.38,0,1.61,0.53,0,0.11,0,1.72,0.03,0,1.06,0.5,6.87,0,0,0,0,0,0,0.27,1.64,0,4.87,0,0.33,0,4.87,0,-78.84,0,0,0.42,0,114.32,0,0.87,0,2,1.21,0.11,-0.93,0,2.71,2.41,0,-0.01,0,0,5.16,0,0.06,2,2.11,0,0,0,0,0.11,3.86,0,0,0,0,0,-1.06,0,0.1,0,0.73,0.29,0,1.11,0.76,23.05,0,0,0,6.17,0,0,0,0,0,0,0,0,74.23,0,0,0,0,0.66,60.02,0.76,0,0,0,0,13.07,0.51,12.81,0,0,0,0,0,1.21,0.33,0,5.99,0,0,0,0,0,240.59,0,0.1,0,0.53,0,1.81,7.88,0,0,0.6,0,0,2.57,0.12,0,0,10,1.56,0,0.96,0.4,0,0,0,0.46,0,0.86,0,0,3.63,0.93,0.4,8.64,2,1.1,0,0.38,0,0.18,0,0.17,0,0,0.42,0,0,0,0,5.14,0.5,0.99,0,0,0,0.43,0,-0.03,0,0,0,0,0,0,0.62,0,353.75,3.48,0.11,0.08,3.29,761.68,0,0.46,-0.34,0,0,1.26,0,0,0,0.6,1.38,0,25.48,0,0,0,0,0,0,0,2.5,0,0,0,0,4,0,0.5,6.89,0,0,0,0,1404.15,2.41,3.86,0,1.1,20.71,0,0,0,1.26,0,-6.48,0,0,0,3.38,2,2.83,0.08,0,0.03,0,12.47,0,0,1.64,0,0,26.42,1364.16,8.58,0,0,0,0.2,2.4,0,4.55,0,0,0,52.5,2.91,0,0.33,0,0,0,-0.11,5.24,0,64.66,0.03,0,0,0,0,0,0,0.06,1.95,-0.35,0,0,0,0,0,0,0.22,27.06,0,1.91,0,3.07,2.24,1.26,0,0.76,0,0,0,0,8.66,483.92,0,0,0,5.19,0,0.6,0,0,0,0.72,1.87,0,0,0,0,0,0.69,0,0,-0.06,4.4,0,0,0.68,5.17,0,0,0.96,0,0,0,1.46,3.81,1.39,0,1.08,0.61,0,1.38,0,6.15,0,-0.08,0,0,0,0,0,0,4.51,0,765.83,0,0,53.13,0,2,0,0,0,0.86,0,0,4.36,-0.04,0,0,0,0,1,0,0,0,0,8.66,0,6.91,0.29,0,0,8.95,0,0.69,0,0.89,0,0,0,5.16,2.02,0,0,0.59,1,0.93,0,0,0,0.19,2.51,1.03,1.83,0.8,8.09,8.86,0.38,3,0,0.67,0,1.95,0,0,-0.93,4.59,0,8.52,0.02,1.91,4.49,0,0,1.38,0.03,0,0,4.14,0.1,0,0.85,0,0,0,0.5,0,0,0.17,-0.12,0.64,0,0,0,0,0,0,0.42,0.86,0,3,62.37,0.62,428.99,0,0,0.4,0,0,0,0,4.05,0,0,0,0,0,0,0,0,6.55,0,0,0,4,1.14,0.74,1,0,0,0,0.94,0,0.76,0,0,0,0.42,0,-0.02,0,0,7.79,0,1.11,0,0,0,3.07,0.64,0.41,0.03,0.99,1.91,-0.14,0,4,8.15,5.94,3.4,0,0,0,0,0,1.95,0.35,-54.93,8.25,1.08,1.21,0,0.5,0,117.5,0.42,0.5,1.56,0.19,0,0,2.51,0,0,0,100.57,0,40.72,8.58,0,0.2,17.03,0,0,0,0.62,0,0,-0.12,0,0,0,0,0,0,5.67,1.63,26.3,6.55,0,0,1.17,2.13,0,0,0,0,-0.19,0,-0.41,7.8,0,0,2.94,0,0,0,1143.23,0.54,7,1.19,0,0,0,1.8,0,0,0,0,0,0,0,0,0,1.1,0,0.14,0,0,0.83,0,-1.03,0,-27.26,0,2,0,3.59,0,2.17,0,0,0,0.03,0,0.5,0.54,11.99,1.31,0.18,0.83,-0.93,0,8.45,1.21,0,0,0,0,0,0.14,0,0,0,0,0,0,0,0,0,-0.07,0,0,0,0,2.34,0,0,0,0,-0.75,0,0,4.23,1.22,0,0,0,1.93,-0.57,5.19,36,0,4.29,0.56,624.92,0,-0.02,0,0.64,1.54,0,0.28,0.1,0,0.21,0,0.33,1.47,0,0,0.5,-0.87,2.64,0,1792.92,0.72,0,0,0.96,0,0,0,0,-0.02,0,-0.33,-0.13,0,8,0,6.31,0,443.48,0.86,2.58,3.78,0.65,38.26,0,0,0,1.5,0,0,-0.51,0.04,0.18,0,3.29,0.8,0,0,0,1.64,0.38,0,0,0,3,-0.47,0,11.42,0,0,1.02,0.21,0,0,8.58,0,0.2,0,0,0,0,1,0,3.02,0,0.57,0,0.5,0.5,9.16,0,0,1.67,0,0,0.03,8.47,0,0.47,2.9,0,0.3,0,0,5.25,0,0.5,2.33,1,0,0,-1.14,0,6,0,0,3.35,630.11,0,0,0,-5.68,0.58,0,0,0.22,0.43,0.93,73.25,0,1.17,0.59,0,0,0.26,0,0,0,58.57,0,0,0.54,0,0,0.45,0,0,0,0,0,0.6,245.02,0,0,0,-133.1,0,0,2.39,0,0,0,9.5,0,0,1.55,0,0.8,0,0,0,1.56,0,325.8,21.91,44.22,0,0,-38.87,38.5,0,0,0.36,0,0.86,0,0,0,0,0,2.16,3.76,0,1.18,0,0.49,8.95,0,0,4.11,0,0.67,8.44,3.01,3.4,2.03,0,0.73,0,0,0,1.38,0,0,4.38,0,24,0,0,0,0,1.01,0,0,0,0,0,0,0,3.4,2.88,4,249.49,193.26,4.71,0.47,0,88.4,0.74,0,7.25,0.08,0.32,0,0,0,5.95,3.26,-2.33,0,0.18,0,0.64,8.95,3,0,19.25,0,0,0,48.39,0.64,0,179.29,-0.16,1.51,0,0.86,131.61,0.67,0,0,0,0.22,2.07,0,-15.77,0,8.07,0,-16.75,0,0.35,0,1,1,0.64,0,0,0,4.58,0,4.36,0,8.64,0.37,0,0,0,0.93,2.25,10.25,0,0,1.09,15.48,1.46,12,0.73,0,2.11,0,0,2.97,0,0,0,2.07,2.3,0.82,1.4,0,0,0,0,0,0,8.64,0.41,0.5,0,3.77,10,0,8.32,1.4,0,0,0,0.23,0,0,0.5,0,0.86,1,0,0,0,0,-0.36,0,0.56,0,12.68,0,0.38,804.53,0,0.94,367.51,0,0,0,0,0.5,0,0,0,0.56,0,0,0,5.79,0,2,0,0,0,0,0,0,0,0,0,3.05,0,0,0,2.57,0,1.72,10,0,0.12,0,22,0,0,0,0.35,0,3.48,0.2,0,0.03,0,0,-37.74,0,1.74,0,0.42,0,0,0,0,0,0,1.35,0,0.01,2.24,3.38,0,0,0,0,0,1.57,0.2,0,2,0,0,0,0,0,0,0,0,0,-0.08,0,1.2,1.86,0,-0.87,0,10.32,58.09,3.05,0,0,0.49,0,0,0,0,0,0,0,0,8.66,3.49,0,0,0.63,1.3,0.12,1367.13,0,0.27,0,0,0.85,0,0,0.94,0.2,0,0,0,0.94,2.51,0,0,0,0,21.91,-13.29,0,0.85,-1,0,1.54,-0.03,92.84,0,12.23,0.55,0.5,18.1,0,0,0,0.69,0,0.1,0.38,0,-2.21,0,1.08,0.03,0,0,1.21,0,0,-5.13,1.63,0.43,56.55,0,0.58,0,-0.09,0.86,0,0,0,0.84,0,0,2.01,0,28.31,2.58,0,0,327.55,8.37,0,0,0,0,0.74,0,0,4.1,0,0,0,0,0.27,4.63,212.07,2.8,0,0,2.58,4.02,0,3.61,0,0.5,1072.52,0,339.29,0,0,0,7.16,0.5,18.16,0,0,18.35,0.46,0.18,0,0,0,2,1.65,0.64,0,8.95,0,3.86,0.01,0.49,0,0,0.51,0,1.5,1.78,19.44,0,0,0,0,0,3.3,1.21,1.82,-0.28,2.56,0,0.67,0,0,0,0,0.67,0,0,0.38,0.41,0.71,-0.87,14.5,0,0,0,0,0,0,0,0,-0.16,0,0.68,0,0,0,0,0,0,0,0,0.62,0.41,0,0,10.2,0,0,0,0,0.07,0,1.21,0.66,0,0,0.13,0,0,0.01,0,0,0,0,2.88,0,3.76,0,0,0,0,0,0,0.37,0,1.05,0,0,6.48,0,1110.31,0.42,0,-1,15.5,0,6.56,0,0,4,0,0,0,0,0,0.27,0,0,109.71,0.77,1.6,0,0,0,-0.84,0,0.18,0,0,19.25,0.03,0.5,0,7.22,0,0,0.16,-1.03,0,0,3.38,0.73,1.1,1.31,0,0,51.43,0,0,6.3,0,0,0,0,0,0,0,0,0,0,8.45,0,0,0.38,5.17,0,3.86,0,0.38,2.39,-0.8,153.17,0,0,3.41,0.38,0,0,0,0.08,0.08,0,1.52,0.38,1,89.27,0,1.5,0,0,0,0,0,-0.18,5.62,0.06,0,2.5,0,12.47,0,180.41,0,0,0,0,-0.8,0.28,0.17,0,2.58,0.57,0,0.73,0.86,0.38,1.03,0,0,0.06,0.75,0,0,0,0.01,0,0.19,0,0,0,3,0.59,0,1.59,1.08,183.61,0.84,0.4,48.12,-56.84,0,1.21,0,0,0.68,433.03,0.45,16.01,0,1.26,1.39,0,170.52,0 -UMLKV0195,L,METHYL ACETATE,C3H6O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",Esters,79-20-9,6584,CC(=O)OC,0.3511,0,0,0.4,-5.54,-6.92,0,0.47,0,0,0,0.16,0,95.91,0,0,0.09,0,0,0,0,0.11,0,0.36,0.4,0,0,0.41,0.25,-1.3,0.45,0,0,0,0,1.41,0,0,0,13.73,1.52,55.94,-0.12,347.5,0,0,0,0,0.53,0.18,0,0,0,0,1.63,8.41,0.62,0,0.79,0,36.76,2,0,0,2,0,2.95,0.63,14.92,0,0,0,12.57,0.08,0,1.27,0,0,0,0,0.76,0.94,0.68,0.56,0,0,0.93,0,0,-5.24,-0.2,0,2.68,150.12,0,0,0,0,0,0,25.34,0,0,0,0,10.95,5.25,0,0.94,195.16,0,0,0,0,4.43,0,-0.25,0,5.86,0,2.92,-0.92,8.7,0,0,202.01,0,2.04,6.83,0,0,0,0,0,0,0,0,0.35,-1.17,0.48,0,0,10.03,6.73,0.28,-0.84,1,0,5,1.01,-159.53,0,0,0,0,0,3,0,0.59,0.16,0,171.8,0,1.36,0,3.55,-2.16,0,0,19,2.79,8.3,0,0,1.24,0.27,1.21,0.08,0,0.55,0,0,0,0,0,163.81,89.64,0,-0.68,1,-0.11,0,0,0,0,8.76,0,2,0,0.08,0,0,0.14,0.53,0,0.63,0,0,0,0,-0.58,0,0,9,150.56,0,2.32,11.38,0,4.25,0.33,0,0.27,0,3,0.01,0,0,0,11.02,0,0,0,1.79,9.59,0,-0.55,0.8,0,6.4,0,10.53,0,0,1.91,0,3.02,7.35,0,19.22,1.57,1,0.43,0.27,17.41,0.12,0.3,13.77,0,1.95,0,0.81,0,35.14,0,1.78,1.28,0,0,140.14,0,0.94,0,0,71.12,0,0,0.23,0,4.28,0,0.68,0,142.05,0,33.36,13.45,0,0,1.37,1.36,0,-0.03,0,0.81,0,1.32,0,0,0,0,0,0,0,1664.26,28.54,399,0.44,13.72,0,0,0,0,0,0,0,0,2.25,0.13,7.14,4,0,8.19,0,0,0,0.4,0,0,6.36,0,0,8.42,0,0,0,0,0,164.72,1.63,0.06,3.15,0,0,3.41,0.23,0,0,0,0,0,4.54,0,2.2,0,17.33,0,0,0,0,-13.99,0,0,21.23,0,1.09,0,0.97,0,-0.25,0,0.39,0,1.21,0,1.79,0.1,0,0.04,0,1.74,0.01,0,0.08,0.5,8.7,0,0,0,0,0,0,0.27,2.17,0,4.9,0,0.7,0,4.9,0,-332.24,0,4.59,0.44,0,126.38,0,1.9,0,2,0.16,0.04,0.04,0,3.22,2.59,0,-0.02,0,0,7.46,0,0.09,3,2.48,0,0,0,0,0.07,4.11,0,0,0,0.48,0,0.02,0,0.02,0,0.77,0.24,0,0.74,0.69,11.32,0,0,0,9.01,0,0,0,0,0,0,0,0,120.66,0,0,0,0,0.73,74.04,0.63,0,0,0,0,17.69,1.53,13.7,0,0,0,0,0,1.21,0.25,0,7.18,9.14,0,0,0,0,469.51,0,0.11,1.400521E-317,0.55,0,2.32,15.25,0,0,0.66,0.09,0,2.68,0.17,0,0,16,1.66,0.13,1.99,0.66,0,0,0,0.46,0,0,0,0,3.23,1.72,0.4,11.7,2,1,0,0.27,0.08,-18.72,0,0.38,0,0,0.4,0,0,0,0.33,3.98,0.41,0.34,0,0,2,0.52,0,0.07,0,0,0,0,0,0,1.18,2.90004906E-315,451.94,5.53,0.04,0.08,3.43,1562.54,0,0.34,-0.35,0,0,2.36,0,0,0,0.68,0.86,0,50.59,6.72,0,0,0,0,0,0,2.66,0,0,0,0,5,0.14,0.5,7.31,0,0,0,0,1889.83,2.05,4.11,0,2.14,23.89,0.34,0,0,2.34,0,-37.83,3.1701223E-316,0,0,1.26,2,3.37,0.08,0,0.01,0,13.76,0,0,2.17,0,0,49.64,1860.79,11.32,0,0,0.51,0.85,2.83,0,5.61,0,0,0,70.33,2.39,0,0.1,0,0,0,-0.17,3.38,0.99,81.51,0.01,0,0,0,0,0.72,0,0.06,2.59,-0.33,0,0,1.52,0,0,0,0.44,29.17,30.84,3.27,0,3.26,3.56,0.94,0,0.79,1.45945085E-316,0,0,0,13.94,875.36,0,0,0,6.44,0,0.66,0,0,0,1.74,3.1,0,0,0,0,0,0.57,0,0,0.02,4.95,0,0,0.53,7.46,0,0,1.99,0,0,0,1.69,3.03,1.86,0,1.01,0.69,0,2.95,0,7.67,0,-0.22,1.03,0,0,0,0.04,0.01,6.06,0,1850.61,0,0,-377.7,0,3,0,0,0,0,0,0,1.72,0.21,0,0,0,0,1,0.51,0,0,0,13.97,0,11.43,0.33,0,0,9.59,0,0.5,0,0.76,0,0,0,7.46,2.25,4.59,0,0.6,2,1.8,0,0,0,2.09,0.4,1.09,2.31,0.75,7.9,-41.97,0,3,0,0.75,0.08,2.59,0,0,-0.59,4.85,0,12.93,0.69,2.27,2.83,0,0,2.96,0.02,0,0,7.63,0.29,0,1.26,0,0,0,0.5,0,0,0.17,-0.15,1.97,0,0,0,0,0,0,0.47,1.32,0,2.98,85.39,0.09,570.85,0,0.01,0.25,0,0,0,0,5.31,0,0,0,0,0,0,0.47,0,10.83,0,0,0.03,3.67,1.17,0.94,1,0,0,0,0.94,0,3.75,0,0,0,0.43,0,-0.07,1.41,1.77172301E-315,10.88,0,1.72,0,0,0,3.47,0.57,0.42,0.04,1.74,2.27,0.14,0,5,10.87,8.51,5.51,0,0,0,0,0,2.2,1.36,-35.89,11.98,1.01,1.21,0,0.62,0,106.65,0.43,0.41,0.4,0.27,0,0,2.68,0,0,0,86.44,0,43.47,8.15,0,0.29,17.72,0,0,0,4.68,0,0,-0.05,0,0,0,0,0,0,7.02,1.91,26.3,10.83,0,0,1.34,2.59,0,0.03,0.37,0,0,0.09,-0.47,7.76,0,0,8.29,142.71,0,0,2022.12,0.75,10,0.94,0,0,0,0.53,0,0,0,0,0,0,0,0,0,1.39,0,0.22,0,0,1.69,0,-0.69,0,-17.42,0.8,2,0,2.41,0,2.79,0,0,0,0.09,0,0.5,0.55,12,1.35,0.19,1.2,-0.33,0,12.38,1.21,0,0,2.86,0,0,0.2,0,0,0,0,0,0,0,297.87,0,-0.05,0,0,0,0,2.07,0,0,848.96,0,-1.25,0,0,5.22,1.34,0,0,0,3.32,-2.18,5.63,39.83,0,7.96,0.55,793.4,0,-0.01,0,1,1.52,0,0.49,0.14,0,0.32,0,-0.53,1.6,0,0,0.62,-1.61,4.21,0.06,2743.36,0.48,0,0,0.82,0,0,0,0,-0.02,0,-0.68,0.24,0,11,0,10.54,0,489.06,0,2.98,3.26,3.14,47.71,0,0,0,2.02,0,0,-0.65,-1.7,1.07,0,1.09,0.75,0,0,0,2.17,-0.25,0,0,3.58,3,-0.32,0,9.84,0.02,0,0.99,0.31,0,0,11.32,0,0.16,0.03,0,0,0,1,0,4.02,0,0.11,0,0.67,0.53,7.09,0,0,2.17,0,0,0.05,13.49,0,1.95,2.92,32.79,0.19,0,0,4.4,0,0.87,0.83,0,0,0,-1.11,0,9,0,0,2.96,608.89,0,0,0,9.9,0.56,0,0,0.3,0.52,0.53,78.03,0,1.21,0.86,0,0.85,0.2,0,0,0,80.35,0.68,0,0.75,0,0,1.86,0,0,0.01,0,0,0.73,260.19,0,0,0,-139.88,0,0,0.85,0,0,0,13.76,0,0,1.55,295.13,0.59,0,0,0,1.72,0,478.21,21.86,41.09,0,0,-340.45,95.75,0,0,0.44,0,1.32,0,0,0.06,0,0,2.79,5.87,0,1.18,0,0.92,9.59,0,0,7.47,0,0.85,11.32,3.23,5.52,2.04,0,0.79,0,0,0,1.57,0,0,8.61,0,33,0,0,0,0,0.98,0,0,0,0,0,0,0,5.52,3.04,4,281.42,221.88,5.8,0.4,0,131.04,0.94,0,9.43,0.48,0.26,0,0,0,8.51,5.81,-6.8,1,0.14,0,0.7,9.59,3.32,0,28.54,0,0,0,54.71,0.68,0,171.46,0.63,1.39,0,0,129.32,2.09,0,5.47,0,-0.97,1.9,0.01,-30.2,0,11.23,0,-11.41,0,0.35,0,1,1,0.27,0,0,0,8.94,0,4.52,0,12.32,0.1,0,0,0,1.98,2.75,19.63,0,0,1.29,19.55,1.46,15.79,0.78,0,2.48,0,0,4.99,0.02,0,0,3.12,3.25,1.42,2.08,0,0,0,0,0,0,11.7,0.51,1.5,0,2.04,18,0,11.08,1.59,0,0,1.43,0.74,0,0,0,0,1.32,1,0,0.5,0,0,-0.74,0,2.87,0,17.81,0,0,950.82,0,0.85,450.54,0,0,0,0,0,0,1,0,0.48,0,0,0,10.68,60.47,2,0,0,9.27,0,0,0,0,0,0,0.53,0,0,0,0.08,0.01,1.68,15,0,0.19,0,54.5,0,0,0,-0.66,0,5.52,0.16,0,0.04,0,0,-14.5,0,2.91,0,0.17,4.66,184.92,0,0,0,0,2.86,0,0.24,2,3.51,0,0,0,-1.4,0,2.46,0.31,0,4,0,0,0,0,0,0,0,0.47,0,0.19,0,1.21,2.3,0,-1.6,0,14.92,75.39,3.13,3.95,0,0.59,0,0,0,0,279.75,0,0,0,13.96,5.53,-0.25,0,0.7,1.37,1.49,2020.13,0,0.25,0,0,0.86,0,0,0.21,-0.11,0,0,0,0.94,3.93,0,0,0,0,22.41,-15.09,0,1.26,-0.64,0,1.43,0.02,61.31,0,14.31,0.6,0.53,19.76,0,0,0,0.62,0,0.14,0.3,0,-1.68,0,1.12,0.03,0,0,1.21,0,0,1.04,2.59,0.42,103.83,0,1.55,0,-0.05,0,0,0,0,1.21,1,0,1.15,0,19.49,4.7,0,0,390.35,8.03,0,0,0,0,0.86,0,-1.4,4.97,0,0,0.91,0,0.63,6.4,256.48,4.73,0,0.41,4.13,7.29,0,4.39,0,0.82,1505.56,0,934.46,0,0,0,7.67,0.5,17.02,0.08,0,24.27,0.61,0.22,0,0,0,2,3.61,0.53,5.5733212E-316,9.59,0,4.11,0.31,0.53,0,0,0.61,0,1.44,1.95,25.57,0,0,0,0,0,4.01,1.35,3.04,0.36,3.99,0,1.21,0,0,0,0,1.21,0,0,-0.25,2.03,0.49,-1.61,16.17,0,0,0,0,0,0,0,0,-0.08,0,1.09,0,0,0,0,0.51,0,0,0,0.43,0.47,0,0.14,9.83,0.4,0,0,0,0.08,0,2.42,0.72,0,0,0.13,0,0,-0.56,0,0,0.14,0,1.21,0,4.57,0,0,0,0,0,0,-1.12,0,1.03,0,0,5.03,0,1474.29,0.41,31.08,0.09,22.41,9,10.84,0,3.62,6,0,0,0,0,0,0.27,0,0,126.74,0.82,2.5,0,1.33,0,-0.74,0,0.27,0,1.98850596E-315,22.54,-0.03,0.41,0,11.59,0,0,0.12,0.09,0,0,3.51,0.68,2.08,2.71,0,0,121.02,0,0,10.53,0,0,0,0,0,0,0,0,0,0,12.38,0,0,0,7.46,0,4.11,0,0.43,3.32,-1.02,168.24,33.1,0,3.77,0,0,0,0,0.07,0.08,0,2.36,0.63,1.8,79.34,0,1.5,0,0,0,0,0,-0.11,8.42,1.01,0,0.27,0,13.55,0.76,186.01,0,0,0,0,-0.8,0.2,0.55,0,2.98,0.58,0,1.09,0,-0.25,1.26,0,0,0.09,0.86,0,0,0,-0.11,0.08,0.14,0,0,0,4,0.66,0,1.85,0.4,181,0.56,0.4,42.68,158.39,0,1.21,0,0,3.54,432.11,0.65,16,0.52,1.14,1.95,1.02,169.16,0 -UMLKV0196,L,ETHYL FORMATE,C3H6O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",,109-94-4,8025,CCOC=O,0.3716,0,1.64,0.48,-7.05,-6.92,0,0.46,0,0,0,0.2,0,88.39,0,0,0,0,0,0,0,0.07,0,0.44,0.41,0,0,0,0.27,-1.03,0.45,0,0,0,0,1.06,0,0,0,16.22,0.08,52.65,-0.08,348.85,1,0,0,0,0.55,0.18,0,0,0,0,1.64,9.98,0.62,0,0.66,0,13.82,2,0,0,2,0,3.06,0.61,16.58,0,0,0,13.99,0.08,0,1.27,0,0,0,0,0.76,0.94,0.52,0.68,0,0,0.99,0,0,-3.8,-0.2,0,2.47,138.09,0,0,0,0,0,0,21.93,0,0,0,0,9.03,12.54,0,1.03,117.37,0,0,0,0,4.09,0,0,0,6.52,0,2.95,-0.3,7.69,0,0,202.01,0,1.93,6.19,0,0,0,0,0,1,0,0,-0.45,-0.25,1.14,0,0,3.5,6.73,0.28,-1.49,1,0,5,1.01,97.42,0,0,0,0,0,3,0,0.69,0.2,0,171.8,0,1.76,0,4.24,-2.16,0,0,24,2.95,8.21,0,0,1.27,0.27,1.21,0.08,0,0.55,0,0,0,0,0,167.34,89.64,0,-0.12,4,-0.11,0,0,0,0,-5.2,0,1,0,0.08,0,0,0.33,0.55,0,0.53,0,0,0,0,-0.42,0,0,9,150.56,0,6.44,12.69,0,4.25,0.5,0,0.27,0,3,0.03,0,0,0,27.85,0,0,0,2.01,9.18,0,-0.29,-0.25,0.04,5.67,0,11.73,0,0,1.57,0,2.9,2.76,0,19.22,1.57,0,0.41,0.27,17.63,0,0.28,13.77,0,1.25,0,0.68,0,37.37,0,2.22,1.36,0,0,-83.24,0,0.94,0,0,70.88,0,0,0,0,4.12,0,0.65,0,107.36,0,33.5,30.54,0,0,1.16,1.37,0,0.01,0,0.62,0,1.47,0,0,0,0,0.48,0,0,1110.31,31.3,378.04,0.49,14.26,0,0,0,0,0,0,0,0,4,0.66,8.38,2.94,0,8.2,0,0,0,0.4,0,0,6.36,0,0,10,0,0,0,0,0,158.38,1.29,0,3.04,0,0,2.88,0.02,0,0,0,0,0,5.53,0,5.57,0,19.34,0,0,0,0,-13.99,0,0,21.19,0,0.99,0,0.84,0,-0.25,0,0.43,0,1.21,0,1.79,2.22,0,0.15,0,1.77,0.03,0,0.08,0.5,8.85,0,0,0,0,0,0,0.27,2.41,0,5.07,0,0.55,0,5.07,0,23.67,0,3.98,0.39,0,123.04,0,1.93,0,2,0.12,0.15,0.43,0,3.04,2.85,0,-0.02,0,0,8.29,0,0.5,3,400000.85,0,0,0,0,0.13,4.15,0,0,0,5.86,0,0.16,0,-0.01,0,0.66,0.23,0,1.05,0.74,12.84,0,0,0,10.71,0,0,0,0,0,0,0,0,133.08,0,0,1,0,0.55,74.04,0.53,0,0,0,0,17.69,1.53,13.34,0,0,0,0,0,1.21,0.5,0,6.61,51.43,0,0,0,0,427.23,0,0.95,0,0.45,0,2.58,6.37,0,0,0.5,0.11,0,2.89,0.24,0,0,14,1.65,0.5,2.02,0.64,0,0,0,0.41,0,0.84,0,1.16,3.2,1.63,0.42,13.11,2,0.93,0,0.27,0,-0.5,0,0.13,0,0,0.4,0,0,0,0,4.03,0.41,-0.09,0,0,2,0.64,0,0,0,0,0,0,0,0,1.43,0,451.94,6.13,0.15,0.4,3.36,1503,0,0.24,-0.34,0,0,2.26,0,0,0,0.49,0.61,0,50.99,8.09,0,0,0,0,0,0,2.79,0,0,0,0,5,0,1,7.3,0,0,0,0,1889.83,2.4,4.15,0,2.05,23.55,-0.66,0,0,2.16,0,-12.5,0,0,0,1.23,2,3.22,0.08,0,0.03,0,13.44,0,0,2.41,0,0,101.23,1860.79,13.52,0,0,0,1.28,2.71,0,5.11,0,0,0,64.5,2.61,0,1.63,0,0.07,0,0.04,4.8,2.57,70.48,0.03,0,0,0,0,0.86,0,0.05,2.18,-0.19,0,0,1.27,0,0,0,0.22,27.36,31.68,2.25,0,3.21,2.98,0.94,0,0.71,0,0,0,0,14.76,721.5,0,0,0,5.94,0,0.62,0,2.69,0,1.76,2.26,0.24,0,0,0,0.48,0.72,0,0,0.19,2.61,0,0,0.55,8.29,0,0,2.02,0,0,0,1.69,3.05,1.88,0,1.01,0.49,0,2.88,0,7.03,0,0.03,-2,0,0,0,0,0,6.06,0,2404.56,0,0,-154.32,0,3,0,0,0,0.84,2,0.06,1.63,0.07,0,0,0.38,0,1,0,0,0,0,14.75,0,13.86,0.37,0,0,9.18,0.35,0.68,0,0.84,0,0,0,8.29,5.17,14.76,0,0.51,2,1.31,0,0,0,4.4,0.42,1.09,2.63,0.82,7.88,-17.15,0.43,3,0,0.75,0.33,2.18,0,0,-0.59,5.42,0,15.25,0.88,2.41,4.09,0,0,2.89,0.02,0,0,6.99,0.23,0,7.25,1.1,0,0,0.5,0,0,0.18,-0.13,1.86,0,0,0,0,0,0,0.46,1.35,0,2.32,85.39,0.01,554.39,0,0,0.36,0,0.13,0,0,5.05,0,0,0,0,0,0,0.36,0,12.04,0,0,0,4.22,1.16,0.94,1,0,0,0,1.03,0,4.05,0,0,0,0.43,0,0.01,0,0,10.88,0,1.17,0,0,0,3.87,0.6,0.42,0.17,0.83,2.41,0.06,0,5,10.87,9.51,6.12,0,0,0,0,0,2.2,1.35,-64.2,11.98,1.01,1.21,0,0.66,0,106.95,0.44,0.41,0.4,0.47,0,0,2.75,0,0,0.06,86.44,0,43.47,8.15,0,0.46,15.42,0,0,0,5.21,0,0,-0.05,0,0,0,0,0,0,6.48,1.57,26.3,12.03,0,0,1.32,3.05,0,0,0.37,0,0.03,0.07,-0.27,7.76,0,0,7.75,215.19,0,0,1968.71,0.82,10,0.94,0,0,0,0.55,0,0,0,0,0,0,0,0,0,1.39,0,0.21,0,0,1.81,0,-0.69,0,-21.95,0.41,2,0,3.35,0,2.95,0,0,0,0.34,0.02,0.5,0.51,11.99,1.76,0.19,1.66,0.16,0,2000004.23,1.21,0,0,4.36,0,0,0.34,0,0,0,0,0,0,0,40.92,0,-0.03,0,0,0,0,2.07,0.71,0,736.27,0,-1.25,0,0,4.84,1.47,0,0,0,2.27,0.25,4.96,40.25,0,7.28,0.55,793.4,0,-0.01,0,0.96,1.52,0,0.26,0.32,0,0.41,0,-0.39,1.66,0,0,0.38,-0.96,3.46,0,2711.61,0.38,0,0,0.82,0,0,0,0,-0.01,0,-0.68,-0.11,0,11,0,11.75,0,486.93,0.84,3.32,3.11,8.97,44.37,0,0,0,2.02,0,0,-0.53,-0.04,1.16,0,0.99,0.82,0,0,0,2.41,0.43,0,0,0,4,-0.32,0,8.87,-0.01,0,0.99,0.49,0,0,13.52,0,0.16,0,0,0,0,2,1.24,4.02,0,-0.03,0,0.67,0.55,7.05,0,0,2.17,0,0,0,13.49,0.93,1.9,2.85,-10.13,0.32,0,0,4.03,0,0.79,0.65,1,0,0,-1.11,0,9,0,0,2.45,587.16,0,0,0,-4.35,0.58,0,0,0.2,0.64,0.55,77.5,0,1.21,0.61,0,1.78,-0.12,0,0,0,80.35,1.93,0,0.82,0,0,1.28,0,0,0.93,0,0,0.84,261.18,0,0,0,-139.88,0,0,0.66,0,0,0,13.44,0,0,1.45,-60.78,0.69,0,0,0,1.72,0,478.21,22.22,41.09,0,0,-112.5,107.65,1,0,0.55,0,1.35,0,0,-0.07,0,0,2.95,6.52,0,1.13,0,0.86,9.18,0,0,6.98,0,0.9,11.32,3.19,6.12,2.07,0,0.66,0,0,0,1.42,0,0,9.8,0,38,0,0,0,0,0.96,0.44,0,0,0,0,0,0,6.12,3.09,4,272.89,232.93,5.38,0.4,0,131.27,0.92,0,9.43,0.81,0.32,0,0,0,9.51,5.43,-6.8,2,0.2,0,0.52,9.18,3.32,0,31.3,0,0,0,45.09,0.56,0,169.48,0.22,1.28,0,0.84,88.6,0.55,0,0,0,-0.39,1.67,0.04,1.69,0,25.83,0,-20.63,0,0.35,0,1,1,0.27,0,0,0,10.04,0,4.62,0,12.32,1.68,0,0,0,2.05,2.75,24.38,0,0,1.25,22.94,1.38,15.79,0.67,0,400000.85,0,0,4.96,0,0,0,2.83,3.3,1.34,2.08,0,0,0,0,0,0,13.11,0.51,0.5,0,4.07,20,0,11.08,1.94,0,0,0,1.58,0,0,0.46,0,1.35,1,0,-0.42,0,0,0.04,0,6.44,0,19.82,0,0.43,950.82,0,0.85,448.98,0,0,0,0,1.15,0,0,0,0.38,0,0,0,11.74,48.57,2,0,0,-12,0,0,0,0,0,0,1,0,0,0,0.4,0,1.24,15,0,0.05,0,36.5,0,0,0,-0.4,0,6.12,0.18,0,0.01,0,0,6.96,0,2.08,0,0.43,31.19,185.05,0,0,0,0.13,2.82,0,0.43,2,3.49,0,0,0,-18.02,0,2.01,0.38,0,3,0,0,0,0,0,0,0,0.59,0,0,0,1.21,2.04,0,-0.96,0,16.58,75.39,3.28,0,0,0.7,0,0,0,0,339.29,0,0,0,14.75,6.13,0,0,0.72,1.19,1.06,2020.13,0,0.27,0,0,0.82,0,0,0.26,-0.01,0,0,0,0.94,3.35,0,0.35,0,0,22.67,-8,0,7.25,-0.64,0,1.32,0.01,101.97,0,7.46,0.54,1,19.72,0.5,0,0,0.62,0,0.12,0.3,0,-0.89,0,1.12,0.06,0,0,1.21,0.8,0,2.2,2.85,0.43,109.76,0,0.84,0,-0.07,0.84,0,0,0,1.63,0,0,0.72,0,32.77,5.19,0,0,389.03,8.03,0,0,0,0,0.89,0,-18.02,5.04,0,0,0,0,0.71,5.67,219.35,5.21,0,0,3.39,6.86,0,4.04,0,0.71,1505.56,0,987.87,0,0,0,7.66,0.5,17.19,-0.07,0,27.09,0.61,0.26,0,0,0,2,3.03,0.6,0,9.18,0,4.15,0.31,0.53,0,0,0.66,0,1.44,1.03,28.38,0,0,0,0,0,3.76,1.35,2.22,0.16,3.39,0,1.21,0,0.48,0,0,1.11,0,0,0.43,0.89,0.39,-0.96,16,0,0,0,0,0,0,0,0,-0.08,0,0.71,0,0,0,0,0,0,0,0,0.44,0.43,0,0.33,9.85,0.41,0,0,0,0.07,0,2.38,0.53,0,0,0.29,0,0,-0.01,0,0,0,0,1.21,0,4.29,0,0,0,0,0,0,-0.68,0,1.03,0,0.01,5.07,0,1506.04,0.42,56.55,0.14,22.67,24,12.05,0,2.45,6,0,0,0,0,0,0.38,0,0,104.19,0.7,2.4,0,0.99,0,-2.07,0,0.47,0,0,26.44,0,0.35,0,12.89,0,0,0.19,0.16,0,0,3.46,0.95,1.91,1.76,0,0,274.88,0,0,11.74,0,0,0,0,0,0,0,0,0,0,2000004.23,0,0,0.43,8.29,0,4.15,0,0.43,3.1,-0.62,171.75,6.82,0,3.51,0.43,0,0,0,0.07,0.08,0,2.27,0.61,1.35,79.34,0.56,1.5,0,0,0,0,0,-0.2,9.99,0.78,0,0.38,0,13.59,0.16,202.28,0,0,0,0,-0.8,0.2,0.36,0,3.32,0.58,0,1.28,0.84,0.43,1.23,0,0,0.16,0.86,0,0,0,-0.02,0,0.2,0,0,0,4,0.49,0,1.93,0.4,181.45,0.67,0.4,30.52,-69.56,0,1.21,0.07,0,4.25,314.67,0.98,16.01,0,1.03,1.61,8.57,169.16,0 -UMLKV0197,L,ETHYL ACETATE,C4H8O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",oxygen compounds,141-78-6,8857,CCOC(=O)C,0.4238,0,0.84,0.4,-7.87,-6.74,0,0.4,0,0,0,0.13,0,76.63,0,0,-0.21,0.48,0,0,0,0.09,0,0.37,0.46,0,0,0.41,0.29,-1.19,0.44,0,0,0,0,1.71,0,0,0,20.75,-5.06,60.96,-0.1,342.12,0,0,0,0,0.07,0.57,0,0,0,0,1.69,13.5,0.58,0,0.76,0,26.36,3,0,0,2,0,3.19,0.27,22.12,0,0,0,13.27,0.08,0,1.24,0,0,0,0,0.73,0.94,0.58,0.66,0,0,0.8,0,0,-6.34,-0.16,0,2.78,172.78,0,0,0,1.02,0,0,23.75,0,0,0,0.39,12.65,28.37,0,0.94,185.56,0.91,0,0,0,5.7,0,-0.21,0,9.14,0,3.32,-0.55,8.25,0,0,205.62,0,3.33,7.13,0,0,0,0,0,0,0,0,-0.12,-1.31,2.03,0,0,13.14,6.29,0.25,-1.2,1,0,6,0.99,114.57,0,0,0,0,0,4,0,0.55,0.13,0,169.68,0,1.78,0,5.45,-2.16,0,0,31,5.57,8.9,0,0,1.43,0.27,1.21,0.08,0,0.54,0,0,0,0,0,156.29,110.61,0,-0.51,2.6,-0.08,0,0,0,0,-1.85,0,2,0,0.08,0,0,0.53,0.56,0,0.58,0,0,0,0,-0.53,0,0,12,149.12,0,7.05,17.94,0,4.75,0.5,0,0.56,0,3.3,0.02,0,0,0,19.25,0,0,0,2.47,9.82,184.92,-0.22,-0.29,0.07,7.45,0,16.85,0,0,1.88,0,3.98,4.39,0,22.5,1.68,1,0.55,0.27,21.71,0.42,0.21,13.08,0,1.33,0,0.75,0,33.01,0.04,2.28,2.04,0,0,-40.61,0,0.94,0,0,93.46,0,0,0.19,0,4.99,0,0.9,0,115.19,0,35.22,38.79,5.12,0,1.52,1.43,0,0.01,0,0.68,0,1.9,0,0,0,0,0.48,0,0,2583.79,39.79,578.39,0.73,20.54,0,0,0,0,0,0,0,0,3.2,0.86,11.57,10.95,0,7.9,0,0,0,0.55,0,0,8.15,0,0,13.52,0.5,0,0,0,0,245.24,1.74,0.08,5.36,0,0,3.56,0.13,0,0,0,0,0,4.49,0,3.21,0,25.63,0,0,0,0,-11.06,0,0,23.07,0,1.87,0,0.83,0,-0.29,0,0.41,0,1.21,0,1.95,1.42,0,0.14,0,1.78,0.02,0,0.08,0.5,10.68,0,0,0,0,0,0,0.27,2.87,0,5.08,0,0.92,0,5.08,0,-233.63,0,4.47,0.41,0,129.44,0,2.94,0,2,0.3,0.14,1.46,0.52,3.43,2.99,0,-0.02,0,0,11.06,0,0.43,4,3.56,0,1664.26,0,0,0.14,4.4,0,0,281.43,10.53,0,0.37,0,-0.04,0,0.75,0.19,0,0.8,0.73,14.86,0,0,0,14.34,0,0,0,0,0,0,0,0,216.25,0,0,2,0,0.69,88.05,0.84,0,0,0,0,22.31,2.54,14.22,0,0,0,0,0,1.21,0.4,0,7.47,127.12,0,0,0,0,656.15,0,0.75,0,0.53,0,3.03,2.1,0,0,0.63,0.13,0.28,2.99,0.22,0,9,20,1.7,0.7,3.04,0.81,0,0,0,0.4,0,0,0,3.52,2.94,2.41,0.46,16.94,2,0.89,0,0.27,0.08,-18.61,0,0.3,0,0,0.4,0,0,0,0.25,3.39,0.36,-0.79,0,0,2,0.6,0,0.1,0,0,0,0,0,0,2.02,0,542.64,8.68,0.14,0.98,3.46,2303.86,0,0.26,-0.32,0,0,2.47,0,0,0,0.64,0.96,0,69.86,7.43,0,34.39,0,0,0,0,2.99,0,0,0,0,6,0.14,1,7.67,0,0,0,0,2375.52,2.09,4.4,0,3.27,26.53,-0.25,0,0,3.28,0,-21.35,0,0,0,0.94,2,3.61,0.08,0,0.02,0,14.54,0,0,2.86,0,0,144.6,2357.42,17.23,0,0,0.51,1.67,3.04,0,5.86,0,0,0,82.5,3.1,1,1.14,0,0.1,0,0.03,2.91,4.21,102.29,0.02,0,0.22,0,0,1.14,0,0.03,2.82,-0.2,0,0,1.7,0,0,0,0.44,28.93,32.76,3.9,0,3.31,4.51,0.94,159.1,0.78,0,0,0,0,33.3,1112.95,0,0,0,6.85,0,0.67,0,1.4,0,2.77,3.75,0.75,0,0,0,0.48,0.59,0,0,0.27,3.41,0,0,0.56,11.06,0,0,3.03,0,0,0,1.81,2.52,2.36,0,0.96,0.64,0,4.97,0,8.13,0,-0.16,-0.64,0,0,0,2.33,0.01,7.6,0,3489.34,0,0,-338.75,0.44,4,0,0,0,0,2,0.08,0.56,0.24,6.72,0,0.38,0,1,0.51,0,0,0,33.4,0,18.34,0.38,0,0,9.82,0.58,0.48,0,0.71,0,0,0,11.06,3.57,10.67,0,0.56,3,1.96,0,0,0,4.59,0.4,1.12,3.1,0.78,7.79,-28.23,0,3,0,0.8,0.45,2.82,0,0,-0.43,5.77,0,29.74,1.11,2.77,2.4,0,0,5.09,0.02,0,0,11.62,0.35,0,1.84,1.39,0,0,0.5,0,0,0.18,-0.16,2.09,5.2,0,0,0,0,0,1.81,2.1,0,1.78,108.42,-0.23,704.1,0,0.68,0.21,0,0.25,0,0,6.19,0,0,0,27.93,31.27,0,-0.19,0,17.19,0,0,1.68,3.79,1.17,0.94,1,0,0,0,1.23,0,3.37,0,946.48,0,0.44,0,-0.06,1.15,0,13.98,0,1.43,0.84,0,0,4.27,0.55,0.42,0.25,1.37,2.77,0.22,0,6,13.6,12.68,8.67,0,0,0,0,0,2.4,2.36,-57.14,15.67,0.96,2.29,0,0.63,2.28,101.02,0.44,0.36,0.4,0.59,0,0,3,0,0,0.18,78.37,0,44.97,7.9,0,0.55,11.67,0,0.06,0,7.35,0,0,-0.02,0,0,0.7,0,0,0,7.44,1.88,26.3,17.18,0,0,1.4,4.96,0,0.02,-0.16,0,0.07,-0.04,-0.31,7.74,4,0,14.11,334.71,0,0,2847.6,0.75,13,0.94,0,5.12,0,0.56,0,0,0,0,0,0,0,0,0,1.61,0,0.29,0,0,2.99,0,-0.52,0.05,-21.34,-0.56,2,0,2.15,0,5.56,0,0,0,0.32,0.96,0.5,0.51,11.89,1.39,0.2,1.77,0.13,0,21.34,0.02,0,0,10.65,0,0,0.42,0,0,0,0,0,0,0,-187.62,0,-0.03,0,0,0,0,1.93,2.15,0,766.15,0,-1.75,0,0,5.56,1.47,0,0,0,3.95,-2.06,4.31,44.08,0,12.12,0.54,961.88,0,0,0,1.32,1.51,0,0.47,0.42,0,0.4,0,-0.47,1.68,0,0,0.5,-1.19,5.2,0.08,3662.05,0.4,0.03,0,0.87,0,0,0,0,-0.01,0,-0.76,0.17,0,14,0,16.87,0,498.94,0,3.69,3.51,9.74,63.75,0,0,0,2.43,0,0,-0.67,-0.93,1.85,0,0.08,0.78,0,0,0,2.86,-0.21,0,0,3.85,4,-0.25,0,8.42,-0.01,0,0.97,0.58,0,0,17.23,0,0.13,0.02,0,0,0,2,1.12,5.02,0,-0.18,0,0.75,0.56,5.88,0,0,2.67,0,0,0.02,18.5,0.93,2.09,2.88,-11.17,0.25,0,0,3.75,0,1.07,0.34,0,0,60.47,-1.09,0,12,0,0,2.51,582.97,0,0,0,6.57,0.56,0,0,0.19,0.6,0.56,82.28,0,1.21,0.82,0,3.2,-0.04,0,0,251.41,102.12,3.04,0,0.75,0.01,0,1.72,0,0,0.47,0,0.29,0.65,269.09,0,0,0,-143.84,0,0,0.35,0,0,0,16.09,0,0,1.54,-167.61,0.55,0,0,0.3,1.81,0.03,629.63,22.22,38.76,0,0,-256.17,164.9,1,0,0.52,0,2.1,0,0,-0.02,0,0,5.55,9.14,0.34,1.14,0,1.18,9.82,0,0,11.36,0,1.12,14.21,3.28,8.68,2.07,0,0.76,0,0,0,1.61,0,0,14.42,0,45.5,3.98,0,0,0,1.03,1.1,0,0,31.08,0,0,0,8.68,3.27,5.33,289.7,292.32,6.15,0.4,0,173.91,1.19,0,11.62,0.88,0.3,0,0,0,12.68,8.88,-9.89,3,0.13,0,0.63,9.82,3.58,0,41.79,0,0,0,50.59,0.67,0,166.46,0.6,1.35,0,0,100.39,1.63,0,5.57,0,-0.63,1.55,0.07,-11.68,0,21.44,0,-21.08,0,0.35,0,1,1,0.27,0,0,0,14.81,0,4.68,0,16,1.14,0,0,0,3.58,3.25,31.99,0,0,1.46,28.54,1.46,19.3,0.75,0,3.56,0,0,7.64,1.53,0,0,4.03,3.37,1.95,2.75,0,0,0,0,0,0,16.94,0.47,1.5,0.44,1.8,32,0,13.84,2.27,0,0,2.07,1.85,0,0,0.54,0,2.11,1,0,-0.23,0,0,-0.3,0,7.27,0,26.16,0,0,1097.12,0,0.79,532.15,0,0,0,0,1.15,0,1,0,0.37,0,0,0,16.62,111.43,2,0,0,-9.58,0,0,0,0,0,0,0.56,0,0,0,0.08,0.01,1.52,21,0,0.13,0,68.17,0,0,0,-0.52,0,8.67,0.12,0,0.02,0,0,5.73,0,3.57,0,0.22,36.48,172.25,0,0,0,0.39,4.85,0,0.66,1.87,3.56,0,0,0,-1.55,0,3.15,0.39,0,5,0,0,0,0,0,0,0,0.79,0,0.24,0,1.21,2.43,0,-1.19,0,22.12,92.68,3.31,4.19,0,0.68,0,0,0,0,1120.96,0,0,0,33.35,8.68,-0.21,0,0.79,1.13,1,2673.12,0,0.25,0,0,0.83,0,0,0.39,-0.19,0,0,0,0.12,4.91,0,0.29,0,0.4,23.12,-6.75,0,1.84,-0.46,0,1.39,0.03,91.69,0,9.88,0.61,1.52,21.26,0,0,0,0.58,0,0.12,0.25,0,-0.56,0,1.14,0.03,0,0,1.21,2.41,0,8.98,2.84,0.42,150.68,0,1.62,0,-0.06,0,0.01,0,0,1.84,1,0,0.64,0,33.83,7.55,0,0,451.98,7.86,0,0,0,0,0.93,0,-1.55,5.37,0,0,1.3,0,0.83,7.45,277.25,7.55,0,0.29,5.11,11.11,0,4.62,0,0.87,1938.6,0,1808.17,0,0,0,8.1,0.5,16.63,-0.04,0,34.61,0.75,0.27,0.69,0.05,0,2,4.56,0.6,0,9.82,0,4.4,0.33,0.54,0,0,0.63,0,1.38,1.33,36.05,0,0,0,0.04,0,4.29,1.42,3.69,0.64,4.97,0,1.21,0,0.48,0,0,1.63,0,0,-0.21,1.97,0.41,-1.19,17.67,0,0,0,0,0,0,0,0,-0.04,0,1.23,0,0,0,0,0.51,0,0,0,0.5,0.47,9.14,0.53,9.64,-0.18,0,0,0,0.08,0,2.56,0.64,0,0,0.19,0,0,-0.37,0,0,0.14,0,1.21,0,4.88,0,0,0,0,0,0,-1.23,0,1.02,0,0.02,4.28,0,1875.49,0.41,74.73,0.4,21.4,39,17.2,0,-2.66,8,0,0,0,0,0,0.6,0,279.75,118.04,0.79,3.3,0,2.17,0,-1.22,0,0.58,0,0,29.3,-0.07,0.29,6.25,18.17,0,0,0.12,0.45,0,0,3.54,0.92,2.16,3.17,0,0,465.54,0.72,0,16.86,0,0,0,0,0,0,0,0,0,0,21.34,0,0,0,11.06,0,4.4,0,0.47,4.02,-1,174.47,-12.51,0,3.76,0,0,0,0,0.06,0.46,0,3.11,1.79,2.18,73.99,0.56,1.5,0.09,0,0,0,0,-0.15,13.51,0.79,0,0.27,0,14.57,-0.28,229.93,0,0,0,0,-0.8,0.16,0.36,0,3.69,0.58,0,1.63,0,-0.21,2.19,0,0,0.2,0.94,0,0,0,-0.07,0.06,0.13,0,0,0,5,0.63,0,2.03,0.4,179.93,0.49,0.4,32.81,144.56,0,1.21,0.2,0,3.7,350.06,0.97,16,0.89,0.98,2.08,8.47,168.39,0 -UMLKV0198,L,N-PROPYL FORMATE,C4H8O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",,110-74-7,8073,CCCOC=O,0.4763,0,1.26,0.36,-8.31,-6.74,0,0.4,0,0,0,0.14,0,80.31,0,0,-0.04,0.37,0,0,0,0.06,0,0.33,0.39,0,0,0,0.25,-1.23,0.43,0,0,0,0,1.4,0,0,0,22.85,-1.06,58.25,0.04,343.1,1,0,0,0,0.28,0.57,0,0,0,0,1.72,15.7,0.58,0,0.74,0,15.79,3,0,0,2,0,3.19,0.27,24.22,0,0,0,10.32,0.08,0,1.24,0,0,0,0,0.73,0.94,0.56,0.66,0,0,0.9,0,0,4.13,-0.16,0,2.85,164.89,0,0,0,8.57,0,0,21.35,0,0,0,0.32,12.55,27.51,0,0.94,106.29,1.26,0,0,0,5.31,0,0,0,10.11,0,3.46,-0.05,7.42,0,0,205.62,0,3.94,6.61,0,0,0,0,0,1,0,0,-0.23,0.04,1.97,0,0,4.58,6.29,0.25,-3.37,1,0.08,6,0.99,7.3,0,0,0,0,0,4,0,0.63,0.15,0,169.68,0,1.95,0.25,6.66,-2.16,0,0,38,4.87,8.75,0,0,1.38,0.27,1.21,0.08,0,0.54,0,0,0,0,0,174.71,110.61,0,0.01,4.22,-0.08,0,0,0,0,-7.89,0,1,0,0.08,0,0,0.52,0.57,0,0.51,0,0,0,0,0.23,0,0,12,149.12,0,10.04,19.88,0,4.75,0.4,0,0.51,0,3.3,0.03,0,0,0,18.2,0,0,0,3,9.34,185.05,-0.2,-0.32,0.15,6.29,0,18.78,0,0,1.54,0,3.84,2.63,0,22.5,1.68,0,0.51,0.27,21.17,1.15,0.21,13.08,0,1.82,0,0.64,0,36.22,-0.07,2.91,1.87,0,0,-173.51,0,1.03,0,0,140.03,0,0,0,0,4.83,0,0.87,0,105.29,0,35.3,25.64,19.69,0,1.28,1.48,0,-0.03,0,0.63,0,1.97,0,0,0,0,0.9,0,0,1506.04,44.55,358.4,0.86,21.94,0,0,0,0,0,0,0,0,5,0.83,15.09,7.75,0,7.91,0,0,0,0.42,0,0,8.15,0,0,15.72,0,0,0,0,0,288.08,0.51,0,4.56,0,0.01,2.97,0.08,0,1,0,0,0,4.47,0,3.03,0,27.58,0,0,0,0,-11.06,0,0,23.04,0,1.52,0,0.86,0,-0.29,0,0.43,0,1.21,0,1.95,3.09,0,0.16,0,1.81,0.03,0,0.08,0.5,10.84,0,0,0,0,0,0,0.38,3.19,0,5.17,0,0.97,0,5.17,0,78.67,0,4.36,0.36,0,131.01,0,2.88,0,2,0.54,0.16,-0.42,0.79,3.3,3.18,0,-0.02,0,0,12.11,0,0.85,4,3.16,0,1110.31,0,0,0.13,4.3,0,0,34.37,12.03,0,-0.09,0,-0.02,0,0.74,0.19,0,1.09,0.81,9.75,0,0,0,16.51,0,0,0,0,0,0,0,0,253.37,0,0,2,0,0.66,88.05,0.76,0,0,0,0,22.31,2.48,13.64,0,0,0,0,0,1.21,0.6,0,7,274.88,0,0,0,0,667.86,0,1.28,0,0.44,0,3.35,5.8,0,0,0.61,0.17,-0.71,3.05,0.19,0,24,18,1.71,0.57,2.97,0.95,0,0,2.02,0.37,0,0.83,0,3.21,2.92,2.05,0.46,17.93,3,0.91,0,0.27,0,3.04,0,0.1,0,0,0.4,0,0,0,0,3.5,0.36,-0.36,0,0,3,0.76,0,-0.01,0,0,1.35,0,0,0,2.44,0,542.64,9.65,0.16,0.97,3.41,2421.73,0,0.25,-0.34,0,0,2.65,0,0.09,0,0.6,0.63,0,64.8,7.88,0,42.48,0,0,0,0,2.91,0,0,0,0,6,0,0.67,7.67,0,0,0,0,2375.52,2.4,4.3,0,3.09,25.88,-0.3,0,0,3.08,1.1,-1.97,0,0,0,0.94,2,3.5,0.4,0,0.03,0,14.18,0,0,3.19,0,0,95.95,2357.42,19.57,0,0,0,2.46,2.94,0,5.46,0,0,0,72.75,3.91,4,2.28,0,0.08,0,-0.08,5.24,4.5,90.82,0.02,0,0.21,0,0,1.03,0,0.04,2.34,-0.24,0,0,0.51,0,0,0,0.22,27.74,33.82,3.37,0,3.32,4.07,0.94,287.88,0.79,0,0,0,0,28.97,915.21,0,0,0,6.42,0,0.63,0,2.07,0,2.71,3.41,3.73,0,0,0,0.55,0.85,0,0,-0.39,2.24,0,0,0.57,12.11,0,0,2.97,0,0,0,1.82,2.52,2.38,0,0.96,0.61,0,4.37,0,7.59,0,0.09,-0.76,0,0,0,1.09,0,7.6,0,3878.01,0,0,115.14,0.49,4,0,0,0,0.83,3,0.04,0.57,0.08,8.09,0,0.31,0,1,0,0,0,0,29.22,0,20.05,0.39,0,0,9.34,0.5,0.77,0,0.83,0,0,0,12.11,2.89,17.36,0,0.5,3,1.66,0,0,0,2.99,0.4,1.12,3.92,0.84,7.78,6.4,0.46,3,0,0.8,0.36,2.34,0,0,-0.43,6.1,0,22.65,1.06,2.91,4.43,0,0,4.32,0.02,0,0,10.03,0.39,0,1.77,1.39,0,0,0.5,0,0,0.24,-0.13,2.35,41.56,0,0,0,0,0,1.59,2.02,0,1.84,108.42,-0.05,669.62,0,0.53,0.39,0,0.13,0,0,6.1,0,0,0,-11.68,5.73,0,-0.38,0,19.12,0,0,0.88,2.92,1.17,0.94,1,0,0,0,1.23,0,3.23,0,988.71,0,0.44,0,0.04,0,0,13.98,0,1,0.44,0,0,4.6,0.58,0.42,0.17,0.76,2.91,0.11,0,6,13.6,13.66,9.64,0,0,0,0,0,2.4,2.29,-92.26,15.67,0.96,2.13,0,0.67,2.59,101.26,0.44,0.36,0.4,0.52,0,0,2.86,0,0,0.54,78.37,0,44.97,7.9,0,0.52,14.14,0,0,0,7.33,0,0,-0.02,0,0,0.13,0,0,0,7,1.54,26.3,19.11,0,0,1.43,3.77,0,0,-0.38,0,-0.02,-0.08,-0.55,7.74,2.94,0,13.7,492.71,0,0,2882.26,0.84,13,0.94,0,5.34,0,0.57,0.02,0,0.04,0,0,0,0,0,0,1.61,0,0.28,0,0,2.8,0,-0.52,-0.08,-22.09,-0.68,2,0,3.71,0,4.85,0,0,0,0.56,1.26,0.5,0.47,11.99,1.95,0.2,1.74,0.01,0,18.98,0.16,0,0,7.94,0,0,0.39,0,0,0,0,0,0,0,-154.27,0,-0.03,0,0,0,0,1.93,2.66,0,719.21,0,-1.75,0,0,5.24,1.61,0,0,0,3.41,1.2,5.32,45.5,0,10.46,0.54,961.88,0,0,0,1.27,1.51,0,0.24,0.33,0,0.34,0,0.21,1.76,0,0,0.31,-1.11,4.64,0,3635.81,0.4,1.14,0,0.83,0,0,0,0,-0.01,0,-0.76,-0.14,0,14,0,18.8,0,480.57,0.83,4.04,4.45,13.77,62.06,0,0,0,2.43,0,0,-0.51,0.13,2.19,0,0.08,0.84,0,0.05,0,3.19,0.46,0,0,2.29,5,-0.25,0,7.27,0.02,0,0.97,0.54,0,0,19.57,0,0.13,0,0,0,0,3,1.26,5.02,0,-0.08,0,0.75,1.04,5.84,0.43,0,2.67,0,0,0.01,18.5,1.24,2.37,2.87,-12.46,0.36,0,0,3.31,0,0.73,0.99,1,0,48.57,-1.09,0,12,0,0,2.55,616.79,0.2,0,0,-5.56,0.58,0,0,0.14,0.76,0.57,81.75,0,1.21,0.63,0,2.92,-0.18,0,0,-70.09,102.12,3.22,0,0.84,0.42,0,0.65,0,0,1.16,0,0,0.88,269.98,0,3.31,0,-143.84,0,0,0.99,0,0,0,14.18,0,0,1.29,-112.11,0.63,0,0,-0.51,1.81,1.27,629.63,22.53,38.76,0,0,-35.49,170.68,2,0,0.52,0,2.02,0,0,-0.03,0,0,4.83,10.11,-0.39,1.11,0,0.76,9.34,0,0,10.14,0,1.01,14.21,3.33,9.65,2.1,0,0.74,0,0,0,1.43,0,0,17.64,0,52.5,2.69,0,0,0,0.87,1.26,0,0,56.55,0,0,0,9.65,3.2,5.33,294.56,296.04,5.83,0.4,0,174,1.02,0,11.62,1.04,0.32,0,0,0,13.66,7.79,-9.89,2,0.15,0,0.5,9.34,3.58,0,44.55,0,0,0,41.6,0.68,0,165.26,0.21,1.23,0,0.83,91.24,0.4,0,2.54,0,0.14,1.26,0.04,3.42,0,17.34,0,-34.72,0,0.35,0,1,1,0.27,0,0,0,18.02,0,4.77,0,16,2.45,0,0,0,3.08,3.25,40.74,0,0,1.35,30.77,1.22,19.3,0.74,0,3.16,0,0,7.31,0.82,0,0,3.98,3.47,1.85,2.75,0,0,0,0,0,0,17.93,0.51,0.5,0.45,4.67,35,0,13.84,3.18,0,0,2.85,2.97,0,0,0.56,0,2.02,1,0,-0.27,0,0,0.09,0,9.8,0,28.11,0,0.46,1097.12,0,0.79,530.63,0,0,0,0,1.5,0,0,0,0.31,0,0,0,19.89,70.88,2,0,0,-6.82,0,0,0,0,0,0,0.57,0,0,0,0.08,0,0.9,21,0,0,0,51.5,0,0,0,0.21,0,9.64,0.13,0,0,0,0,0.32,0,3.16,0,0.46,133.26,167.34,0,0,0,0.67,4.31,0,0.79,1.87,3.57,0,0,0,-21.63,0,3.14,0.33,0,4,0,0,0,0,0,0,0,1.01,0,-0.03,0,1.22,2.23,0,-1.11,0,24.22,92.68,3.4,2.13,0,0.68,0,0,0,0,987.87,0,0,0,29.1,9.65,0,0,0.79,1.14,0.79,2673.12,0,0.27,0,0,0.8,0,0,0.63,0.05,0,0,0,0.01,4.56,0,0.25,0,0.4,23.32,-8.91,0,1.77,-0.46,0,1.25,0.01,135.03,0,6.59,0.52,1.55,21.23,1.65,0,0,0.58,0,0.13,0.25,0,-0.49,0,1.14,0.05,0,0,1.21,2.38,0,-3.06,3.18,0.43,96.07,0,0.63,0,-0.06,0.83,-0.01,0,0,1.71,0,0,0.91,0,50.82,9.06,0,0,450.73,7.86,0,0,0,0,1,0,-21.63,5.71,0,0,1.24,0,1,6.29,241.32,9.06,0,0,4.55,10.01,0,4.34,0,0.96,1938.6,0,1729.19,0,0,0,8.1,0.5,16.7,0.1,0,36.58,0.75,0.3,-1.79,0.06,0,2,2.8,0.72,0,9.34,0,4.3,0.24,0.55,0,0,0.66,0,1.38,1.82,38.03,0,0,0.25,1.86,0,4.08,1.42,3.38,0.3,4.59,0,1.21,0,1.45,0,0,1.67,0.05,0,0.46,0.64,0.4,-1.11,17.5,0,0,0,0,0,0,0,0,-0.04,0,0.93,0,0,0,0,0,1.18,0,0,0.42,0.44,51.43,0.52,9.66,-0.42,0,0,0,0.07,0,2.74,0.51,0,0,0.31,0,0,0.05,0,0,0,0,1.21,0,4.65,0,0,0,0,0,0,0.74,0,1.02,0,0.24,4.42,0,3144.77,0.42,109.76,-0.12,23.32,38,19.13,0,-3.8,8,0,0,0,0,0,0.61,0,339.29,97.17,0.78,3.18,0,1.33,0,-1.54,0,0.51,0,0,33.65,0.02,0.32,-10.74,20.11,0,0,0.13,-0.13,0,0,3.53,1.14,2.37,1.95,0,0,461.51,-0.3,0,18.79,0,0,0,0,0,0,0,0,0,0,18.98,0,0,0.46,12.11,0,4.3,0,0.47,3.81,-0.71,168.61,-17.14,0,3.54,0.46,0,0,0,0.06,0.64,0,3.01,1.53,1.71,73.99,0.56,1.5,0.07,0,0,0,0,-0.25,15.71,0.59,0,0.27,0,14.65,-0.38,257.15,1,0,0,0,-0.8,0.16,0.38,0,4.04,0.58,0,1.8,0.83,0.46,1.97,0,0,0.15,0.94,0,0,0,0,0,0.15,0,0,0,5,0.61,0,2.2,0.4,180.31,0.63,0.42,29.04,-122.42,0,1.21,0.17,0,3.4,316.82,1.12,16.01,1.2,1.3,1.79,30.54,168.39,0 -UMLKV0199,L,VINYL ACETATE,C4H6O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",,108-05-4,7904,CC(=O)OC=C,0.3902,0,0.76,0.19,-6.09,-6.12,0,0.45,0,0,0,0.16,-0.01,93.96,0,0,-0.25,0.6,0,0,0,0.09,0,0.17,0.41,0,0,0.41,0.24,-2.3,0.44,0,0,0,0,0.79,0,0,0,19.42,-4.9,60.96,-0.11,343.48,2,0,0,0,0.01,0.62,0,0,0,0,1.66,12.12,0.58,0,0.83,0,18.62,3,0,0,2,0,3.18,0.54,22.12,0,0.62,0,19.64,0.08,0,1.52,0,0,0,0,0.76,0.94,0.68,0.81,0,3.16,0.75,0,0,-5.46,-0.16,0,2.57,161.2,0,0,0,1.02,0,0,25.53,0,0,0,0.06,12.22,25.51,0,0.94,172.62,1.03,0,0,0,5.7,0,-0.33,0,8.19,0,3.33,-0.47,8.67,0,0,222.15,0,3.98,7.13,0,0,0,0,0,1,0,0,-0.1,-1.45,2.13,0,0,11.49,7.17,0.25,-1.6,2,0,6,1.01,59.5,0,0,0,0,0,4,0,0.78,0.16,0,192.78,0,1.32,0,5.23,-2.16,0,0,31,3.17,8.94,0,0,1.37,0.27,1.21,0.08,0,0.59,0,0,0,0,0,153.78,97.18,0,-0.72,3,-0.09,0,0,0,0,-2.1,0,1,0,0.08,0,0,0.59,0.46,0,0.58,0,0,0,0,-0.61,0,0,9,148.4,0,4.38,16.03,0,6.25,0.5,0,0.29,0,3.5,0,0,0,0,17.37,0,0,0,2.64,9.75,184.92,0.01,-0.36,0.01,7.15,0,14.93,0.56,0,2,0,3.31,3.1,0,22.57,1.68,3,0.38,0.27,21.11,0.16,0.28,13.73,0,2.34,0,0.75,0,36.78,0.05,2.72,1.76,0,0,-33.58,0,0.94,0,0,69.75,0,0,0.19,0,4.99,0,0.75,0,141.63,0,34.25,47.24,5.65,0,1.47,1.42,0,0.03,0,0.81,0,1.55,0,0,0,0,0,0,0,1690.73,36.26,695.61,0.8,16.44,0,0,0,0,0,0,0,0,3.2,0.21,12.63,7.97,0,8.13,0,0,0,0.24,0,0,7.36,0,0,12.14,0.5,0,0,0,0,280.2,1.64,0.08,4.72,0,0,3.61,0.09,0,0,0,0,0,4.5,0,2.9,0,23.73,0,0,0,0,-11.06,0,0,23.12,0,1.59,0,0.94,0,-0.04,0,0.39,0,1.21,0,2.08,0.86,0,0.01,0,1.78,0,0,0.08,0.5,10.68,0,0,0,0,0,0,0.27,2.55,0,5.08,0,0.78,0,5.08,0.56,-299.63,0,4.87,0.42,0,152.68,0,1.7,0,2,0.22,0.01,1.35,0.58,3.43,3.02,0,-0.01,0,0,11.06,0,0.62,3,3.56,0,1109.51,0,0,0.02,4.17,0,0,255.37,13.19,0,0.46,0,-0.05,0,0.82,0.28,0.01,0.72,0.79,7.54,0,0,0,12.97,0,0,0,0,0,0,0,0,229.19,0,0,2,0,0.78,86.04,0.95,0,0,0,0,21.69,1.44,13.92,0,0,0,0,0,1.21,0.4,0,7.47,95.84,0,0,0,0,623.85,0,0.74,0,0.51,0,2.71,14.8,0,0,0.73,0.61,0.42,3.03,0.07,0,6,20,1.69,0.17,1.77,0.72,0,0,0,0.57,0,0.56,0,0.97,3.19,2.07,0.45,16,2,0.83,0,0.27,0.08,-21.81,0.15,0.3,0,0,0.4,0,0,0,0.25,4.35,0.39,-0.76,0,0,2,0.74,0,0.1,0,0,0,0,0,0,1.85,0,477.46,7.72,0.01,0.74,3.48,1982.78,0,0.25,-0.29,0,0,2.41,0,0.05,0,0.73,0.56,0,54.28,7.47,0,37.97,0,0,0,0,3.01,0,0,0,0,6,0.14,1,7.79,0,0,0,0,2313.35,2.79,4.17,0,2.27,26.74,-0.35,0,0,1.53,0,-18.59,0,0,0,1.16,2,3.61,0.08,0,0,0,14.61,0,0,2.55,0,0,200.02,1987.59,17.23,0,0,0.54,1.29,3.04,1.01,5.86,0,0,0,78.83,4.22,1,0.82,0,0.06,0,0.16,2.37,1.67,87.56,0,0,0.04,0,0,1.16,0,0.06,2.75,-0.11,0,0,1.6,0,0,0.05,0.44,30.51,36.35,4.55,0,3.33,4.83,0.94,175.68,0.84,0,0,0,0,19,1069.56,0,0,0,6.85,0,0.6,0,1.38,0,1.59,4.39,0.34,0,0,0,0,0.62,0,0,0.11,4.65,0,0,0.46,11.06,0,0,1.77,0,0,0,1.87,2.85,2.25,0,0.96,0.74,0,4.39,0,8.13,0,-0.4,-0.99,0,0,0,0.18,0.01,7.06,0,2411.36,0,0,-254.93,0.44,3,0,0,0,0.68,0,0.08,1.09,0.25,6.72,0,0,0,3,0.54,0,0,0,19,0,20.36,0.31,0,0,9.75,0.58,0.44,0,0.73,0,0,0,11.06,2.97,14.66,0,0.55,3,1.75,0,0,0,4.03,0.4,1.22,3.34,0.84,7.75,-28.33,3.16,5,0,0.6,0.08,2.75,0,0,-0.42,5.45,0,18.75,1.13,2.77,1.85,0,0,4.42,0.02,0,0,10.42,0.25,0,1.84,1.95,0,0,0.5,0,0,0.16,-0.16,2.03,5.74,0,0.69,0,0,0,1.4,1.77,0,1.46,92.14,-0.31,714.89,0,0.09,0.15,0,0.25,0,0,6.56,0,0,0,38.02,42.56,0,-0.29,0,15.27,0,0,0.15,5.04,0.88,0.94,1,0,0,0,1.16,0,3.72,0,1045.14,0,0.44,0,-0.14,1.15,0,12.64,0,1.24,0.76,0,0,3.95,0.55,0.42,0.02,1.59,2.77,0.28,0.56,6,11.87,11.73,7.71,0,0,0,0,0,2.4,1.32,-52.84,14.64,0.96,1.95,0,0.85,2.51,114.09,0.46,0.41,0.4,0.13,0,0,3.02,0,0,0.15,91.26,0,46.39,8.1,0,0.13,18.94,0,0.03,0,4.63,0,0,-0.05,0,0,0.92,0,0,0,7.44,2,26.3,15.26,0,0,1.4,3.12,0,0.02,-0.25,0,0.1,-0.06,-0.14,7.68,2.67,0,11.34,416.36,0,0,2442.86,0.82,11,0.94,0,5.65,0,0.46,0,0,0,0,0,0,0,0,0,1.79,0,0.24,0,0,2.52,0,-0.56,0.09,-17.85,-0.61,2,0,1.85,0,3.17,0,0,0.05,0.62,1.1,0.5,0.46,11.79,1.32,0.21,1.71,0.09,0,21.34,0.35,0,0,8.64,0,0,0.09,0,0,0,0,0,0,0,-183.01,0,-0.02,0,0,0,0,1.69,0.69,0,818.18,0,-0.25,0,0,5.56,1.47,0,0,0,4.62,-4.45,6.46,47.83,0,10.89,0.54,937.66,0,-0.01,0,1.1,1.31,0,0.47,0.06,0,0.15,0,-0.5,1.62,0,0,0.5,-2.88,5.61,0.08,2615.87,0.45,0.61,0,0.68,0,0,0,0,-0.01,0,-0.37,0.23,0,12,0,14.95,0,503.83,0.68,3.69,5.16,5.92,54.96,0,0,0,2.13,0,0,-0.69,-1.56,1.44,0,0.74,0.82,0,0,0,2.54,3.93,0,0,2.64,4,-0.24,0,11.24,-0.03,0,0.99,0.14,0,0,17.23,0,0.14,0.02,0,0,3.16,2,1.22,5.02,0,-0.22,0,0.25,0.46,7.25,0,0,2.67,0,0,0.01,16.28,0,2.01,2.95,-14.39,0.25,0,0,4.93,0,1.22,0.3,1,0,40.31,-0.98,0,9,0,0,2.96,604.61,0.11,0,0,9.25,0.6,0,0,0.2,0.76,0.46,87.03,0,1.21,0.56,0,1.28,-0.05,0,0,228.13,87.89,1.14,0,0.84,0.15,0,1.61,0,0,0.56,0,0.29,0.49,287.1,0,0,0,-121.69,0,0,0.3,0,0,0,14.61,0,0,1.28,-143.89,0.75,0,3.16,0.36,1.72,0.68,556.67,24.9,39.79,0,0,-167.28,121.44,0,0,0.61,0,1.77,0,0,-0.01,0,0,3.17,8.19,0.31,1.65,0,1.26,9.75,0,0,10.23,0,1.11,12.32,3.3,7.72,2.12,0,0.82,0,0,0,1.61,0,0,15.32,0,45.33,3.61,0,0,0,0.82,1.28,0,0,31.08,0,0,0,7.72,3.24,5.33,344.64,247.01,6.15,0.4,0,130.04,1.17,0,9.43,0.6,0.26,0,0,0,11.73,7.99,-4.11,1,0.15,0,0.62,9.75,3.58,0,36.26,0,0,0,66.85,0.76,0,163.49,0.72,1.14,0,0.68,141.39,1.91,0,3.75,0,-0.61,1.03,0,-21.4,0,17.81,0,-18.02,0,0.35,0,1,2,0.27,0,0,0,15.85,0,4.15,0,15.11,0.77,0,0,0,2.94,3.25,32.68,0,0,1.41,27.25,1.2,17.51,0.82,0,3.56,0,0,6.97,0.14,0,0,4.3,3.37,1.39,2.53,0,0,0,0,0,0,16,0.63,1.5,0.6,0.87,32,0,12.08,2.65,0,0,0.93,1.3,0,0,0.28,0,1.77,2,0,-0.14,0,0,-0.54,0,4.91,0,24.26,0,1.1,1095.09,0,1.04,534.36,0,0,0,0,1.15,0,1,0,0.46,0,0,0,13.2,74.69,2,0,0,-9.91,0,0,0.11,0,0,0,0.46,0,0,0,0.08,0.01,0.86,21,0,0.07,0,65.17,0,0,0,-0.54,0,7.72,0.15,0,0.01,0,0,4.25,0,4.13,0,0.22,47.97,169.07,0,0,0,0.23,4.25,0,0.69,1.64,3.55,0,0,0,-1.55,0,3.62,0.14,0,5,0,0,0,0,0,0,0,0.95,0,0.31,0,1.21,3.43,0,-2.86,0,22.12,90.05,3.37,2.86,0,0.85,0,0,0,0,830.96,0,0,0,19,7.73,-0.33,0,0.72,1.22,1.54,2443.64,0,0.25,0,0,0.83,0,0,0.28,-0.29,0,0,0,0.21,5.25,0,0.29,0,0.49,25.14,0.33,1,1.84,-0.46,0,1.18,0.04,84.18,0,13.75,0.69,1.09,21.76,0,0,0,0.63,0,0.08,0.5,0,0.04,0,1.26,0.02,0,0,1.21,0.75,0,8.57,3.02,0.45,166.3,0,1.67,0,-0.05,1.25,0.01,0,0,1.73,1,0,0.65,0,28.7,8.07,0,0,473.6,7.99,0,0,0,0,1.03,0,-1.55,5.54,0,0,0.86,0,0.7,7.15,256.79,8.07,0,0.29,5.5,9.95,0,4.62,0,0.87,1632.35,0,1496.68,0,0,0,8.11,0.5,17.46,-0.12,0,32.72,0.7,0.19,1.2,0.01,0,2,5.27,0.69,0,9.75,0,4.17,1.09,0.62,0,0,0.84,0,1.46,2.34,34.17,0,0,0,0.99,0,4.29,1.48,4.28,0.63,5.37,0,1.21,0,0,0,0,1.93,0,0,-0.33,2.25,0.46,-2.87,19.17,0,0,0,0,0,0,0,0,-0.07,0,1.26,0,0,0,0,0.54,0.01,1,0,0.45,0.47,6.1,0.57,9.81,-0.3,0,0,0,0.21,0,2.48,0.64,0,0,0.14,0,0,-0.55,0,0,0.14,0,1.21,0,4.88,0,0,0,0,0,0,-1.03,0,1.03,0,0.04,5.48,0,1384.06,0.44,83.1,0.5,25.14,30,15.28,0,-3.02,6,0,0,0,0,0,0.54,0,186.5,156.21,0.85,2.74,0,1.15,0,-1.46,0,0.12,0,0,33.51,-0.08,0.29,7.22,16.26,0,0,0.13,0.61,0,0,3.55,0.65,2.13,1.32,0,0,425.2,0.96,0,14.94,0,0,0,0,0,0,0,0,0,0,21.34,0,0,1.1,11.06,0,4.17,0,0.47,3.6,-1.17,172.24,-18.3,0,3.98,1.1,0,0,0,0.06,0.36,0,2.59,1.39,2.18,85.24,0,3,0.13,0,0,0,0,-0.15,12.13,1.28,0,0.27,0,14.95,-0.39,214.04,0,0,0,0,-0.8,0.21,0.27,0,3.69,0.61,0,1.12,0.68,-0.33,1.85,0,0,0.04,0.81,0,0,0,-0.1,0.05,0.15,0,0,0,5,0.72,0,2.26,0.4,179.24,0.54,0.4,44.56,148.05,0,1.21,0.12,0,3.75,446.82,0.95,16,0.55,0.74,2.2,9.58,165.63,0 -UMLKV0200,L,METHYL N-BUTYRATE,C5H10O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",,623-42-7,12180,CCCC(=O)OC,0.5276,0,1.63,0.49,-7.99,-6.63,0,0.4,0,0,0,0.1,0,57.14,0,0,-0.03,-0.29,0,0,0,0.11,0,0.45,0.53,0,0,0.29,0.31,-1.31,0.38,0,0,0,0,1.95,0,0,0,24.9,-0.89,65.91,-0.02,339.25,0,0,0,0,0.36,0.96,224.98,0,0,0,1.77,19.91,0.55,0,0.85,0,27.65,5,0.67,60.47,2,0,3.22,0.27,29.73,0,2.06,0,13.1,0.08,0,1.21,0,0,0,0,0.72,0.11,0.55,0.65,0,0,0.8,0,0,-2.46,-0.13,0,3.22,201.33,0,0,0,6.56,0,0,22.19,0,0,0,0.09,15.16,47.8,0,0.94,163.16,0.63,0,0,0,7.08,0,-0.12,0,13.1,0,3.77,-0.32,7.64,0,0,207.88,0,4.08,7.49,0,0,0,6.96,0,0,0,0,-0.36,-0.33,2.81,1.13,0,8.85,6,0.22,-1.84,1,0.08,7,0.98,-15.89,0,0,0,0,0,5,0,0.52,0.1,0,168.31,0,1.94,0.2,7.73,-2.16,0,0,45,3.35,9.34,0,0,1.44,0.27,1.21,0.4,0,0.54,0,0,0,0,0,169.34,131.59,0,-0.1,2.78,-0.07,0,0,0,0,-1.4,0,2,30.11,0.08,0,0,0.69,0.58,0,0.54,0,0,0,0,-0.1,0,0,15,148.23,0,10.81,25.85,0,5.25,0.4,0,0.71,0,3.56,0.03,0,0,0,31.02,0,0,0,3.66,10.19,169.02,-0.32,-0.4,0.04,8.08,0,24.87,0,0,1.79,0,4.9,3.95,0,25.89,1.79,1,0.62,0.27,25.35,0.19,0.14,12.49,0,2.19,0,0.7,0,30.21,0.02,3.29,2.21,0,0,-39.18,0,1.26,0,0,191.16,0,0,0.16,0,5.7,0,1.1,0,122.12,0,36.49,31.02,9.19,0,1.46,1.56,0,-0.01,0,0.71,0,2.38,0,0,0,0,0.87,0,0,3113.02,55.98,461.6,0.79,29.1,0,0,0,0,0,0.29,0,0,4.17,0.85,21.17,14.23,0.04,7.73,0,0,0,0.69,0,0,9.95,0,0,19.92,1.41,0,0,0,0,460.54,0.94,0.06,7.07,0,0.29,3.88,0.26,0,2,0,0,0,4.06,0,4.43,0,32.69,0.66,0,0,0.26,-9.15,0,0,24.76,0,2.06,0,0.94,0,-0.32,0.87,0.4,0,1.21,0,2.08,1.33,0,0.19,1,1.81,0.03,0,0.08,0.5,12.67,0,0.41,0.48,0,0,0,0.63,3.61,0,5.08,0,1.33,0,5.08,0,2.03,279.75,4.92,0.38,4.23,137.47,0,3.8,0,2,0.75,0.19,-0.37,1.06,3.61,3.29,0,-0.02,0,0,14.86,31.08,0.49,5,3.49,0,2028.24,0,0,0.15,4.35,0,6.96,-132.65,17.97,0,-0.06,0,-0.01,0,0.85,0.16,0,0.92,0.86,8.26,0,0,0,20.44,0,0,0,0,0,0,0,0,415.44,0,0.02,3,0,0.81,102.07,0.76,0,0,0.2,0,26.92,3.42,14.54,0,0,0,0,0,0.27,0.5,0,7.8,307.66,0,0,0,0,1060.76,0,0.76,0,0.48,0,3.73,1.63,0,0,0.77,0.31,0.07,3.03,0.22,0,18,24,1.76,0.64,3.89,1.13,0,0,0.05,0.39,0,0,0,4.52,2.74,2.48,1.47,20.09,3,1,0,0.4,0.06,-4.86,1.3,0.25,0,0,0.33,0.48,0,0,0.2,3.14,0.33,-0.21,0,0,4,0.81,0,0.03,0,0,0.77,0,0,0,2.73,0,629.82,12.69,0.19,1.33,3.52,3541.48,0,0.28,-0.35,0,0,2.85,0,0.36,0,0.77,0.79,0,64.32,7.79,0,41.07,0,0,0,0,2.96,0,0,0,0,7,0.11,0.67,8.01,0,0,0,1.02,2861.2,2.13,4.35,0,4.36,28.55,-0.31,0,0,4.18,0.69,-11.83,0,0,0,0.94,2,3.85,1.09,0,0.03,0,15.16,0,0,3.61,2.5,0,135.1,2854.05,22.56,0,0,0.51,3.36,3.22,2.79,6.15,0,0,0,85.42,6.46,1.5,1.1,0,0.1,0,-0.02,4.05,6.8,119.97,0.02,0,0.05,0,0,1.05,0,0.03,3.19,-0.34,0,0,0.94,0,0,0,0.67,29.45,38.51,5.99,0,3.43,6.25,0.94,457.47,0.87,0,0,0,0,23.44,1262.78,0,0,0,7.23,0,0.68,0,1.58,0,3.64,5.85,3.93,25,0,0,0.54,0.8,0,0,-0.19,2.89,0,0,0.58,14.86,271.03,0,3.89,0,0,0,1.89,2.15,2.86,0,0.92,0.77,0,6.54,0,8.59,0,-0.03,-0.66,0,0,0,0.47,0.01,9.14,0,4834.76,0,0,-217.22,0.78,5,0,0,0,0,3,0.05,0.58,0.15,6.92,0,0.31,0,1,0.51,0,0,0,23.45,0,23.74,0.4,1664.26,0,10.19,0.7,0.65,0,0.63,0,0,0,14.86,5.76,13.95,0,0.54,5,2.32,0,0,0,2.22,0.4,1.14,4.78,0.81,7.96,-9.05,0,3,0,0.83,0.39,3.19,0,0,-0.34,5.83,0,23.47,1.05,3.31,3.36,0,0,6.65,0.02,0,0,15.33,0.68,0,2.24,1.61,0,0,0.5,0,0,0.22,-0.15,2.58,42.27,0,2.21,0,0,0,2.02,2.21,0,1.28,131.45,-0.03,814.83,0,0.14,0.29,0,0.25,0,0,7.73,6.72,0,9,-2.51,-11.05,0,0.09,0,25.24,0,0,0.34,3.56,1.17,0.94,1,0,0,0,1.86,0,3.23,0,990.54,0,0.45,0,-0.01,0.82,0,17.07,0,1.36,-0.71,0,0,4.67,0.55,0.42,0.1,0.94,3.31,0.19,0,7,16.33,16.23,12.69,0,0,0,0,0,2.56,3.25,-87.7,19.35,0.92,2.46,0,0.68,4.82,97.58,0.44,0.33,0.4,0.4,0,0,2.94,0,0,0.71,73.14,0,45.92,7.74,0,0.41,10.95,0,0.08,0,8.37,0,0,-0.01,0,0,-0.24,0,0,0,7.89,1.79,26.3,25.23,0,0,1.52,3.35,0,0.02,0.14,4,-0.01,0.02,-0.9,7.73,9.35,0,20.79,490.16,0,0,3849.21,0.81,16,0.94,0,5.92,0,0.58,1.18,0,0.03,0,0,1286.97,0,0,0,2.08,0,0.35,0,0,3.75,0,-0.41,0.01,-19.26,0.31,2,0,2.97,0.01,3.35,0,0,0.5,0.4,0.67,0.5,0.46,12,1.4,0.2,2.4,-0.01,0,24.43,0.21,0,0.47,12.28,0,0,0.29,0,0,0,0,0,0.87,0,-109.96,0.03,-0.04,0,0,0,0,1.84,3.6,0,844.85,0,-2.25,0.24,0,5.88,1.65,0,0,0,6.08,-0.45,4.54,50.25,0,16.05,0.54,1130.36,0,0,0,1.62,1.51,0,0.44,0.23,0,0.37,0,-0.09,1.8,0,0,0.42,-1.18,7.19,0.06,4591.76,0.53,1.18,0,0.8,0,0,0,0,-0.01,0,-0.76,0.05,0,17,0,24.89,0,478.95,0,4.25,7.16,14.56,83.55,0,0,0,2.75,0,0,-0.62,-0.17,3.29,0,0.08,0.81,0.15,0.1,0,3.6,-0.12,0,0,1.41,5,-0.2,0,6.79,-0.04,0,0.96,0.43,0,0,22.56,0,0.11,0.02,0,0,0,3,1.38,6.02,0,-0.04,0,0.8,1.6,5.09,1.15,1.85,3.17,0,0,0.04,23.52,1.19,2.6,2.89,-14.65,0.3,0,0,3.05,0,0.9,1.02,0,0,83.02,-1.08,0,15,0,0,2.87,617.02,0.44,0,0,1.71,0.56,0,0,0.12,0.81,0.15,86.53,0,1.21,0.79,0,4.84,-0.03,0,0,-30.1,123.9,4.69,0,0.81,0.71,0,1.05,0.08,0,1.09,0,0.41,0.61,275.09,0.26,0.11,0,-146.42,0,0,1,0,0,7.07,15.16,0,0,1.65,-263.77,0.52,0,0,0.14,1.88,1.28,780.58,22.57,37.05,0,0,-283.81,221.43,2,0,0.5,0,2.21,184.92,0,-0.04,0,0,3.35,13.1,0.19,1.13,0,0.87,10.19,0,0,15.03,0,1.08,17.1,3.43,12.69,2.09,0,0.85,0,0,0,1.59,0,0,25.2,0,85.5,-3.98,0,0,0,1.01,0.93,0,0,72.91,0,0,0,12.69,3.27,3.84,311.91,357.86,6.54,0.4,0,216.5,1.13,0,13.81,1.25,0.26,0,0,0,16.23,11.52,-12.1,1,0.09,0,0.57,10.19,3.81,0,55.98,0,0,0,45.1,0.81,0,163.99,0.32,1.44,0,0,117.4,1.13,0,2.03,0,-0.2,2.05,0.02,0.07,0,40.3,0,-36.39,0,0.35,0.07,1,1,0.27,0,0,0,25.61,0,4.78,0,19.68,1.11,0,0,0,4.47,3.75,55.98,0,0,1.45,31.14,1.55,22.66,0.84,0,3.49,0,0,10.07,0.31,0,0,5.75,4.4,2.46,3.42,0,0,0,0,0,0,20.09,0.5,1.5,-0.33,2.73,50,0,16.6,4.14,0,0,1.06,3.79,0,0,0.94,0,2.21,1,0,-0.72,0,0,0,0,10.54,0,33.26,0,0,1243.42,0,0.75,613.17,0,0,0,0,1.81,0,1,0,0.31,0,0,0,27.32,140.27,2,0,4.61,-11.97,0,0,0.76,0,0,0,0.58,0,0,0,0.08,0.01,0.79,28,0,0.07,0,83.92,0,0,0,-0.11,0,12.69,0.09,0,0.01,0,0,-0.55,0,5.46,0,0.27,94.76,172.95,0,0,0,0.9,6.44,46.76,1.06,1.8,3.64,0,0,0,-1.98,0,5.03,0.37,0,6,0,0,0,0,0,0,0,1.03,0,0.08,0,1.22,2.71,0.44,-1.18,0,29.73,109.98,3.31,1.49,0,0.68,0,3.09,0,0,1675.78,0,0,0,23.45,12.69,-0.12,0,0.86,1.11,1.22,3326.11,0,0.26,0,0,0.81,0,0,0.85,0.04,0,0,0.51,0.3,6.87,0,0.23,0,-0.29,23.74,-16.28,0,2.24,-0.36,0,1.46,0.02,125.92,0,8.52,0.57,1.87,22.65,1,0,0,0.55,0,0.14,0.21,0,-0.68,0,1.16,0.05,0,1.69,2.03,3.32,0,-2.73,3.29,0.42,112.81,0,1.07,216.33,-0.05,0,0,0,0,2.59,1,0.1,0.95,0,52.26,12.86,0,0,513.11,7.74,0,0,0,0,1.04,0,-1.98,6.47,0,0,0.39,0,1.18,8.08,289.08,12.86,0,0.49,7.06,14.84,0,4.84,0,1.48,2371.64,0,2707.47,0,0,0,8.5,0.5,16.33,-0.13,0,40.8,0.89,0.31,0.15,0.01,0,2,3.47,0.8,0,10.19,0,4.35,0.41,0.56,0,0,0.67,0,1.33,2.19,42.35,0,0,0.2,1.74,0.71,4.53,1.47,5.81,0.57,6.92,0,1.21,0,1.41,0,0,2.14,0.1,0,-0.12,1.06,0.54,-1.18,19.17,0,0,0,0,0,0.02,0,0,-0.02,0,1.11,0,0,0,0,0.51,0.12,0,0,0.57,0.49,78.74,0.69,9.54,0.15,0,0,0,0.08,0,2.94,0.59,0,0,0.32,0,0,-0.08,0,0,0.11,0,1.21,0,5.19,0,0,0,0,0,0,-0.52,0,1.01,9.14,0.36,3.98,0,4064.26,0.41,93.1,-0.08,23.74,50,25.24,0,2.79,10,0,0,0,0,0,1.4,0,874.92,106.09,0.87,4.05,0,5.25,0,-0.94,0,0.39,0,0,36.27,0.02,0.3,1.85,26.09,0.01,0,0.08,-0.09,0,0,3.61,1.26,2.61,3.34,0,0,744.43,-0.07,0,24.88,0,0,0.01,0,0,0,0,0,0,0,24.43,0,0,0,14.86,0,4.35,0,0.49,4.73,-0.79,166.72,-6.11,0,3.7,0,0,0,0,0.05,0.73,0,3.83,2.02,2.3,70.65,0.51,1.5,-0.06,0,0,0,0,-0.21,19.91,0.91,0.03,0.27,0,15.56,-0.13,289.03,1,0,0,0,-0.8,0.13,0.32,0,4.25,0.59,0,2.18,0,-0.12,2.37,0,0,0.11,1,0,0,0,-0.01,0.1,0.09,0,0,0,6,0.77,0,2.3,0.4,179.38,0.55,0.47,36.58,47.86,0,1.21,0.31,0,3.27,380.19,1.02,16,0.28,1.72,2.2,17.09,167.89,0 -UMLKV0201,L,N-PROPYL ACETATE,C5H10O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",,109-60-4,7997,CCCOC(=O)C,0.5483,0,0.77,0.4,-7.33,-6.63,0,0.4,0,0,0,0.1,0,55.83,0,0,-0.2,-0.18,0,0,0,0.07,0,0.37,0.4,0,0,0.41,0.24,-1.28,0.42,0,0,0,0,1.95,0,0,0,28.58,-6.4,65.08,0.01,339.05,0,0,0,0,0.31,0.96,224.98,0,0,0,1.74,20.07,0.55,0,0.82,0,30.7,4,0.67,60.47,2,0,3.32,0.27,30.81,0,2.97,0,10.24,0.08,0,1.21,0,0,0,0,0.72,0.01,0.54,0.65,0,0,0.76,0,0,1.6,-0.13,0,2.93,194.65,0,0,0,8.47,0,0,22.73,0,0,0,0.16,15.71,47.8,0,0.94,165.94,1.13,0,0,0,7.03,0,-0.19,0,13.25,0,3.76,-0.23,7.86,0,0,207.88,0,4.44,7.32,0,0,0,6.69,0,0,0,0,-0.06,-0.93,2.81,0.9,0,13.33,6,0.22,-1.74,1,0.16,7,0.98,26.01,0,0,0,0,0,5,0,0.52,0.1,0,168.31,0,1.96,0.41,7.83,-2.16,0,0,47,3.59,9.37,0,0,1.52,0.27,1.21,0.46,0,0.54,0,0,0,0,0,167.34,131.59,0,-0.29,2.86,-0.07,0,0,0,0,-4.54,0,2,30.11,0.08,0,0,0.69,0.58,0,0.54,0,0,0,0,0.08,0,0,15,148.23,0,10.6,26.16,0,5.25,0.4,0,0.66,0,3.56,0.03,0,0,0,28.55,0,0,0,3.38,9.98,172.25,-0.21,-0.14,0.09,8.07,0,24.89,0,0,1.86,0,4.93,4.39,0,25.89,1.79,1,0.63,0.27,25.24,1.31,0.14,12.49,0,1.98,0,0.7,0,28.13,-0.02,3.01,2.24,0,0,-127.24,0,1.23,0,0,162.6,0,0,0.16,0,5.7,0,1.11,0,111.12,0,36.49,31.06,13.53,0,1.55,1.5,0,-0.03,0,0.66,0,2.4,0,0,0,0,0.9,0,0,2984.99,53.98,475.26,0.93,28.23,0,0,0,0,0,0.04,0,0,4.17,1.06,19,16.77,0.04,7.74,0,0,0,0.67,0,0,9.95,0,0,20.09,0.82,0,0,0,0,413.16,0.88,0.08,7.27,0,0.2,3.64,0.04,0,1,0,0,0,3.82,0,4.08,0,35.13,0.66,0,0,0.26,-9.15,0,0,24.77,0,2.07,0,0.85,0,-0.32,0.87,0.41,0,1.21,0,2.08,2.31,0,0.18,1,1.81,0.03,0,0.08,0.5,12.67,0,0.41,0.48,0,0,0,0.6,3.61,0,5.17,0,1.34,0,5.17,0,-167.72,279.75,4.57,0.38,4.23,134.33,0,3.9,0,2,0.63,0.18,0.61,0.99,3.61,3.29,0,-0.02,0,0,15.4,31.08,0.78,5,3.59,0,2583.79,0,0,0.16,4.55,0,6.69,-192.7,17.01,0,0.1,0,-0.04,0,0.81,0.16,0,0.88,0.83,6.11,0,0,0,21.05,0,0,0,0,0,0,0,0,381.39,0,0.01,3,0,0.77,102.07,0.68,0,0,0.2,0,26.92,3.49,14.53,0,0,0,0,0,0.18,0.5,0,7.65,471.64,0,0,0,0,896.78,0,1.06,0,0.49,0,3.77,1.87,0,0,0.72,0.19,-0.29,3.15,0.21,0,39,24,1.74,0.81,4,1.05,0,0,1,0.37,0,0,0,6.52,2.74,2.7,1.57,22.51,3,0.89,0,0.48,0.08,-13.17,1.57,0.25,0,0,0.4,0.08,0,0,0.2,3.08,0.33,-1.08,0,0,3,0.74,0,0.09,0,0,1.19,0,0,0,2.95,0,629.82,12.7,0.18,1.52,3.49,3222.6,0,0.25,-0.32,0,0,2.74,0,0.59,0,0.72,0.91,0,77.24,7.43,0,39.46,0,0,0,0,3.13,0,0,0,0,7,0.14,0.67,8.01,0,0,0,1.02,2861.2,2.13,4.55,0,4.43,28.7,-0.07,0,0,4.23,1.39,-8.47,0,0,0,0.94,2,3.81,0.95,0,0.03,0,15.16,0,0,3.61,0.71,0,121.3,2854.05,24.3,0,0,0.51,2.85,3.22,4.36,6.04,0,0,0,90.75,4.94,2.6,1.82,0,0.08,0,-0.09,3.35,6.2,117.66,0.02,0,0.07,0,0,1.21,0,0.02,2.98,-0.25,0,0,0.86,0,0,0,0.44,28.58,33.63,5.4,0,3.37,5.94,0.94,423.43,0.84,0,0,0,0,25.12,1306.66,0,0,0,7.1,0,0.68,0,1.23,0,3.73,5.26,5.04,25,0,0,0.55,0.73,0,0,-0.31,2.87,0,0,0.58,15.4,271.03,0,3.99,0,0,0,1.89,2.15,2.86,0,0.92,0.73,0,6.79,0,8.42,0,-0.09,-0.15,0,0,0,1.42,0.01,9.14,0,4962.78,0,0,-69.12,0.73,5,0,0,0,0,3,0.06,0.58,0.22,7.43,0,0.31,0,1,0.51,0,0,0,25.14,0,23.45,0.4,1664.26,0,9.98,0.61,0.57,0,0.67,0,0,0,15.4,3.52,12.31,0,0.53,4,2.4,0,0,0,3.21,0.4,1.14,4.43,0.81,7.74,-3.29,0,3,0,0.83,0.51,2.98,0,0,-0.34,6.52,0,24.39,1.2,3.27,2.75,0,0,6.9,0.02,0,0,15.47,0.51,0,2.26,1.61,0,0,0.5,0,0,0.22,-0.16,2.44,47.49,0,3.24,0,0,0,1.97,2.26,0,1.28,131.45,-0.23,823.93,0,0.33,0.24,0,0.25,0,0,7.27,6.72,0,9,-12,-12.85,0,-0.19,0,25.25,0,0,0.98,2.82,1.17,0.94,1,0,0,0,1.96,0,2.88,0,907.42,0,0.45,0,-0.04,1,0,17.07,0,1.2,-0.55,0,0,5.02,0.55,0.42,0.23,1.17,3.27,0.23,0,7,16.33,17.45,12.69,0,0,0,0,0,2.56,3.3,-82.32,19.35,0.92,2.43,0,0.64,4.13,97.51,0.44,0.33,0.4,0.58,0,0,3.12,0,0,0.75,73.14,0,45.92,7.74,0,0.56,10.21,0,0.04,0,9.49,0,0,-0.01,0,0,-0.28,0,0,0,7.73,1.86,26.3,25.24,0,0,1.46,3.48,0,0.02,-0.18,4,0.02,-0.04,-0.58,7.73,10.95,0,20.05,528.47,0,0,3761.15,0.78,16,0.94,0,5.34,0,0.58,0.95,0,0.05,0,0,1236.84,0,0,0,1.79,0,0.35,0,0,4.13,0,-0.41,-0.08,-17.92,-0.68,2,0,2.5,0,3.59,0,0,0.53,0.54,1.15,0.5,0.47,11.89,1.41,0.2,2.35,0.02,0,25.11,0.17,0,0.47,11.8,0,0,0.42,0,0,0,0,0,0.16,0,-151.86,0.03,-0.03,0,0,0,0,1.84,4.8,0,752.51,0,-2.25,0.24,0,5.79,1.6,0,0,0,5.46,-1.36,4.18,49.33,0,16.15,0.54,1130.36,0,0,0,1.63,1.51,0,0.44,0.39,0,0.4,0,0.07,1.77,0,0,0.42,-1.21,6.72,0.08,4586.25,0.4,1.98,0,0.85,0,0,0,0,-0.01,0,-0.76,0.09,0,17,0,24.91,0,490.18,0,4.4,5.35,14.47,79.65,0,0,0,2.75,0,0,-0.66,-0.45,2.88,0,0.08,0.81,0.14,0.14,0,3.61,-0.19,0,0,6.51,5,-0.2,0,7.26,0.03,0,0.96,0.58,0,0,24.3,0,0.11,0.02,0,0,0,3,1.01,6.02,0,-0.19,0,0.8,1.47,5.09,1.09,0.49,3.17,0,0,0.01,23.52,1.24,2.46,2.88,-5.22,0.3,0,0,3.24,0,0.9,0.7,0,0,111.43,-1.08,0,15,0,0,2.57,610.1,0.86,0,0,3.28,0.56,0,0,0.12,0.74,0.11,86.53,0,1.21,0.79,0,4.38,-0.1,0,0,-179.96,123.9,4.38,0,0.78,1.42,0,0.99,0.05,0,0.69,0,0.2,0.67,274.77,0.26,1.67,0,-146.42,0,0,0.7,0,0,6.8,16.64,0,0,1.41,-94.02,0.52,0,0,-0.16,1.88,2.1,780.58,22.57,37.05,0,0,-177.83,227.93,2,0,0.51,0,2.26,184.92,0,-0.01,0,0,3.59,13.25,-0.26,1.12,0,0.95,9.98,0,0,15.22,0,1.23,17.1,3.36,12.7,2.09,0,0.81,0,0,0,1.62,0,0,23.13,0,59.17,-2.53,0,0,0,0.94,1.14,0,0,74.73,0,0,0,12.7,3.37,6,303.14,353.35,6.42,0.4,0,216.64,1.28,0,13.81,1.18,0.3,0,0,0,17.45,11.87,-12.1,3,0.1,0,0.57,9.98,3.81,0,55.98,0,0,0,46.67,0.76,0,163.79,0.48,1.31,0,0,98.79,1.33,0,8.78,0,-0.07,1.31,0.06,-5.78,0,24.63,0,-33.68,0,0.35,0,1,1,0.27,0,0,0,23.63,0,4.78,0,19.68,1.92,0,0,0,4.86,3.75,51.12,0,0,1.53,37.84,1.34,22.66,0.81,0,3.59,0,0,10.41,0.87,0,0,5.44,4.34,2.47,3.42,0,0,0,0,0,0,22.51,0.47,1.5,-0.17,2.13,52,0,16.6,3.65,0,0,4.32,3.23,0,0,0.88,0,2.26,1,0,-0.12,0,0,-0.16,0,10.59,0,35.7,0,0,1243.42,0,0.75,613.76,0,0,0,0,1.81,0,1,0,0.31,0,0,0,24.78,133.77,2,0,4.61,-2.75,0,0,0.87,0,0,0,0.58,0,0,0,0.08,0.01,1.08,28,0,0.08,0,83.33,0,0,0,0.04,0,12.69,0.09,0,0.01,0,0,0.9,0,5.01,0,0.27,125.7,165.83,0,0,0,1.06,6.65,44.94,1.02,1.8,3.6,0,0,0,-1.79,0,4.58,0.39,0,6,0,0,0,0,0,0,0,1.03,0,0.2,0,1.22,2.6,0.44,-1.21,0,30.81,109.98,3.41,6.78,0,0.68,0,2.97,0,0,1994.67,0,0,0,25.13,12.7,-0.19,0,0.86,1.08,0.86,3326.11,0,0.26,0,0,0.81,0,0,0.74,-0.09,0,0,0.51,0.24,6.41,0,0.2,0,-0.15,23.74,-9.41,0,2.26,-0.36,0,1.35,0.03,121.62,0,8.45,0.59,1.98,22.66,1,0,0,0.55,0,0.13,0.21,0,-0.45,0,1.16,0.04,0,0.44,2.12,4.66,0,3.77,3.18,0.42,121.4,0,1.32,207.91,-0.04,0,-0.02,0,0,2.24,1,0.1,0.82,0,49.76,11.87,0,0,513.64,7.74,0,0,0,0,1.01,0,-1.79,5.99,0,0,2.54,0,1.1,8.07,287.56,11.87,0,0.29,6.61,14.96,0,4.8,0,1.14,2371.64,0,2549.49,0,0,0,8.5,0.5,16.36,0.1,0,45.64,0.89,0.31,-0.63,0.01,0,2,3.71,0.74,0,9.98,0,4.55,0.28,0.56,0,0,0.64,0,1.33,1.98,47.18,0,0,0.2,2.53,0.68,4.49,1.47,5.2,0.71,6.48,0,1.21,0,1.45,0,0,2.19,0.07,0,-0.19,1.59,0.41,-1.21,19.17,0,0,0,0,0,0,0,0,-0.02,0,1.22,0,0,0,0,0.51,0.57,0,0,0.43,0.48,127.12,0.69,9.53,-0.21,0,0,0,0.08,0,2.84,0.58,0,0,0.31,0,0,-0.21,0,0,0.14,0,1.21,0,5.11,0,0,0,0,0,0,0.18,0,1.01,9.14,0.29,3.9,0,3514.22,0.41,110.81,0.11,22.33,51.5,25.27,0,-3.71,10,0,0,0,0,0,1.52,0,1120.96,109.57,0.84,4.08,0,2.65,0,-2.26,0,0.57,0,0,36.27,-0.04,0.28,-9.49,26.4,0,0,0.09,0.13,0,0,3.58,1.22,2.44,3.37,0,0,652.17,-0.32,0,24.9,0,0,0.01,0,0,0,0,0,0,0,25.11,0,0,0,15.4,0,4.55,0,0.49,4.73,-0.81,171.13,-8.44,0,3.68,0,0,0,0,0.05,0.68,0,3.85,1.98,2.54,70.65,0.56,1.5,-0.04,0,0,0,0,-0.2,20.08,0.66,0,0.27,0,15.56,-0.18,276.97,2,0,0,0,-0.8,0.13,0.34,0,4.4,0.59,0,2.15,0,-0.19,2.36,0,0,0.19,1,0,0,0,-0.03,0.06,0.1,0,0,0,6,0.72,0,2.22,0.4,179.29,0.48,0.46,30.92,91.74,0,1.21,0.25,0,3.11,340.73,1.09,16,2,1.34,2.2,26.2,167.89,0 -UMLKV0202,L,ISOPROPYL ACETATE,C5H10O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",,108-21-4,7915,CC(C)OC(=O)C,0.5323,0,1.43,0.49,-5.95,-6.63,0,0.4,0,0,0,0.13,0,61.8,0,0,-0.2,0.48,0,0,0,0.06,0,0.45,0.46,0,0,0.82,0.29,-1.82,0.43,0,0,0,0,2.07,0,0,0,26.01,-6.45,67.03,-0.02,350.87,0,0,0,0,0.28,0.96,0,0,0,0,1.75,17.22,0.55,0,0.79,0,22.37,4,0,0,2,0,3.28,0.27,28.35,0,3.09,0,11.42,0.08,0,1.21,0,0,0,0,0.72,0.13,0.58,0.84,0,0,0.71,0,0,-3.48,-0.13,0,2.79,188.84,0,0,0,1.02,0,0,24.97,0,0,0,1.31,15.36,34.96,0,0.94,203.93,1.29,0,0,0,7.48,0,-0.21,0,12.01,0,3.87,0.08,8.15,0,0,207.88,0,4.22,7.66,0,0,0,0,0,0,0,0,-0.34,-1.64,2.06,0,0,17.29,6,0.22,-2.37,1,0,7,0.98,-118.66,0,0,0,0,0,5,0,0.49,0.13,0,168.31,0,1.82,0,8.61,-2.16,0,0,38,4.24,9.33,0,0,1.48,0.27,1.21,0.38,0,0.54,0,0,0,0,0,164.21,131.59,0,-0.51,3.29,-0.07,0,0,0,0,0.35,0,3,0,0.08,0,0,0.5,0.56,0,0.59,0,0,0,0,-0.15,0,0,15,148.23,0,11,23.68,0,5.25,0.5,0,0.74,0,3.56,0.01,0,0,0,55.92,0,0,0,3.16,10.03,184.92,0.1,-0.75,0,8.29,0,22.41,0,0,1.88,0,4.93,3.2,0,25.89,1.79,1,0.69,0.27,26.91,0.8,0.17,12.49,0,1.77,0,0.77,0,27.08,0.03,2.54,2.39,0,0,9.82,0,1.16,0,0,176.26,0,0,0.32,0,5.86,0,1.11,0,122.31,0,36.61,34.13,5.58,0,1.53,1.51,0,0.06,0,0.78,0,2.3,0,0,0,0,0,0,0,3503.33,47.22,522.78,0.85,28.36,0,0,0,0,0,0.07,0,0,3.06,0.78,16.32,17.9,0.05,7.74,0,0,0,0.75,0,0,9.95,0,0,17.24,0,0,0,0,0,438.84,1.13,0,8.51,0,0.15,3.72,0.01,0,1,0,0,0,5.29,0,7.99,0,32.67,0,0,0,0,-9.15,0,0,23.3,0,2.14,0,0.92,0,-0.32,0,0.46,0,1.21,0,2.08,2.51,0,0.08,0,1.79,0.01,0,0.08,0.5,12.51,0,0,0,0,0,0,0.54,3.26,0,5.11,0,1.66,0,5.11,0,-491.47,0,4.86,0.39,0,139.22,0,3.85,0,2,0.63,0.08,1.05,0.57,3.71,2.78,0,-0.02,0,0.03,14.18,0,0.85,5,285715.79,0,3328.52,0,0,0.07,4.61,0,0,542.07,12.31,0,0.18,0,-0.03,0,0.79,0.16,0,0.73,0.83,6.28,0,0,0,18.25,0,0,0,0,0,0,0,0,405.83,0,0.01,4,0,0.72,102.07,0.73,0,0,0.24,0,26.9,3.44,14.64,0,0,0,0,0,0.25,0.33,0,7.96,245.1,0,0,0,0,909.33,0,1.35,0,0.53,0,3.42,3.34,0,0,0.68,0.28,0.25,3.12,0.26,0,18,26,1.75,0.49,3.95,1.06,0,0,0,0.38,0,0,0,2.73,2.79,2.59,1.52,21.3,2,0.79,0,0.35,0.32,-23.42,1.34,0.42,0,0,0.32,0.16,0,0,0.94,3.14,0.33,-0.94,0,0,3,0.62,0,0.13,0,0,0,0,0,0,3.34,0,629.82,11.46,0.08,1.69,3.51,3547.1,0,0.27,-0.31,0,0,2.7,0,0.39,0,0.68,1.31,0,80.37,7.73,0,37.52,0,0,0,0,3.09,0,0,0,0,7,0.29,1,7.66,0,0,0,0,2861.2,2.02,4.61,0,4.81,28.49,-0.53,0,0,4.27,0,2.79,0,0,0,0.94,2,3.89,0.77,0,0.01,0,17.28,0,0,3.25,1.45,0,142.41,2854.05,21.64,0,0,0.51,2.95,3.3,4.75,6.3,0,0,0,95.22,5.05,1,1.98,0,0.08,0,0.16,3.61,6.26,107.09,0.01,0,1.19,0,0,1.22,0,0.03,3.03,0.04,0,0,1.13,0,0,0,0.44,29.14,37.18,5.33,0,3.39,6.11,0.94,173.57,0.82,0,0,0,0,29.7,1471.6,0,0,0,7.42,0,0.7,0,2.37,0,3.68,5.23,2.68,0,0,0,0,0.81,0,0,-0.03,3.13,0,0,0.56,14.18,0,0,3.95,0,0,0,2.05,2.15,2.63,0,0.92,0.68,0,7.98,0,8.8,0,-0.18,-1.14,0,0,0,2.09,0,9.14,0,4937.3,0,0,-20.67,0.44,5,0,0,0,0,3,0.13,0.56,0.29,6.72,0.03,0.38,0,1,0.51,0,0,0,29.69,0,18.08,0.38,0,0,10.03,0.94,0.63,0,0.66,0,0,0,14.18,6.55,15.1,0,0.57,4,2.18,0,0,0,2.18,0.4,1.14,4.74,0.68,7.34,-0.86,0,3,0,0.83,0.16,3.03,0,0,-0.34,6.17,0,30.55,1.18,3.13,2.95,0,0,8.11,0.01,0,0,17.5,0.4,0,10.16,1.95,0,0,0.5,0,0,0.24,-0.17,2.41,5.67,0,3.42,0,0,0,2.04,2.37,0,2.03,131.45,-0.23,811.53,0,1.65,0.26,0,0.5,0,0,7.26,0,0,0,25,30.11,0,-0.46,0,22.78,0,0,1.88,2.83,1.1,0.94,1,0,0,0,1.95,0,4.08,0,1032.59,0,0.45,0,-0.08,3.46,0,17.07,0,0.78,1.74,0,0,4.67,0.52,0.42,0.23,1.56,3.13,0.28,0,7,16.33,16.22,11.45,1,0,0,0,0,2.56,3.25,-55.09,19.35,0.92,2.51,0,0.85,2.48,110.71,0.49,0.33,0.4,0.58,0,0,3.09,0,0,0.49,73.14,0,45.92,7.74,0,0.59,11.1,0,0.26,0,11.05,0,0,-0.01,0,0,0.66,0,0,0,8.03,1.88,26.3,22.77,0,0.03,1.48,4.36,0,0.04,-0.39,0,0.04,-0.09,0.11,7.73,8,0,23.93,456.97,0,0,3898.21,0.68,16,0.94,0,5.58,0,0.56,0,0,0,0,0,0,0,0,0,1.79,0,0.35,0,0,4.97,0,-0.41,0.06,-15.99,-1.97,2,0,2.72,0,4.24,0,0,0.44,0.62,1.36,0.5,0.48,11.89,1.4,0.2,2.82,-0.09,0,2000010.53,0.25,0,0,12.47,0,0,0.45,0,0,0,0,0,0.31,0,-656.43,0,0,0,0,0,0,1.84,2.06,0,806.66,0,-2.25,0,0,6.03,1.6,0,0,0,5.38,-2.88,4.13,50.17,0,18.25,0.54,1130.36,0,0,0,1.63,1.51,0,0.61,0.39,0,0.47,0,-0.13,1.76,0,0,0.58,-1.75,6.87,0,4586.2,0.47,2.24,0,0.94,0,0,0,0,-0.01,0,-0.76,0.25,0,17,0,22.43,0,512.64,0,4.05,5.46,15.12,70.23,0,0,0,2.75,0,0,-0.7,-0.81,3.13,0,0.08,0.68,0.1,0,0,3.25,-0.21,0,0,3.89,4,-0.2,0,7.84,-0.04,0,0.96,0.61,0,0,21.64,0,0.11,0.04,0,0,0,2,1.69,6.02,0,-0.17,0,0.8,1.2,5.17,0,0.99,3.17,0,0,0,23.52,1.31,2.46,3.05,-27.85,0.23,0,0,3.4,0,0.97,0.62,0,0,120.93,-1.08,0,15,0,0,3.02,638.82,0.54,0,0,9.17,0.52,0,0,0.12,0.62,0.11,87.81,0,1.21,1.31,0,4.24,0.01,0,0,449.97,123.9,4.33,0,0.68,2.38,0,1.03,0,0,0.82,0,0.94,0.63,301.96,0,0,0,-146.42,0,0,0.65,0,0,0,17.28,0,0,1.6,-584.91,0.49,0,0,0.26,1.88,2.15,780.58,21.16,37.05,0,0,66.92,236.44,0,0,0.68,0,2.37,0,0,-0.04,0,0,4.24,12.01,0.52,1.1,0,1,10.03,0,0,17.24,0,1.2,17.1,3.38,11.46,2.16,0,0.78,0,0,0,1.66,0,0,21.68,0,68,8.46,0,0,0,1.09,1.56,0,0,31.08,0,0,0,11.46,3.34,6,334.07,310.13,6.65,0.4,0,216.8,1.25,0,13.81,1.25,0.3,0,0,0,16.22,13.51,-12.1,3,0.12,0,0.61,10.03,3.81,0,47.22,0,0,0,52.56,0.73,0,163.79,0.62,1.5,0,0,114.58,1.53,0,5.34,0,-0.02,0.82,0.06,-16.95,0,45.84,0,-20.49,0,0.35,0.01,1,1,0.27,0,0,0,22.15,0,4.66,0,19.68,2.06,0,0,0,5.9,3.75,43.13,0,0,1.5,35.42,1.52,22.66,0.79,0,285715.79,0,0,11.76,1.83,0,0,5.65,4.2,2.37,3.42,0,0,0,0,0,0,21.3,0.63,2.5,0.47,2.11,48,0,16.6,3.93,0,0,2.46,3.16,0,0,0.92,0,2.37,1,0,-0.79,0,0,-0.46,0,11.61,0,33.24,0,0,1243.42,0,0.75,542.8,0,0,0,0,0,0,1,0,0.26,0,0,0,26.59,162.39,2,0,0,-23.94,0,0,0.77,0,0,0,0.56,0,0,0,0.08,0,1.55,28,0,0.03,0,90.83,0,0,0,-0.11,0,11.45,0.11,0,0,0,0,-4.09,0,4.99,0,0.35,55.69,166.83,0,0,0,0.54,7.78,0,1.12,1.8,3.62,0,0,0,0,0,4.64,0.46,0,7,0,0,0,0,0,0,0,1.02,0,0.31,0,1.35,2.67,0,-1.75,0.5,28.35,109.98,3.42,4.12,0,0.87,0,0,0,0,1962.17,0,0,0,29.7,11.47,-0.21,0,0.83,1.08,1.29,3326.11,0,0.25,0,0,0.84,0,0,0.76,-0.28,0,0,0,0.31,6.58,0,0.24,0,0.41,21.93,4.92,0,10.16,-0.36,0,1.54,0.03,84,0,9.9,0.64,2.33,21.21,0,0,0,0.55,0,0.1,0.21,0,0.2,0,1.16,0.03,0,0.88,2.04,1.99,0,7.72,2.78,0.44,123.4,0,1.82,0,-0.04,0,0.02,0,0,2.68,1,0,0.92,0,31.24,11.14,0,0,450.06,7.74,0,0,0,0,1.01,0,0,6.62,0,0,1.56,0,1.13,8.29,287.93,11.14,0,0.47,6.76,16.85,0,4.98,0,0.94,2371.64,0,2961.63,0,0,0,8.16,0.5,16.96,-0.12,0,43.21,0.89,0.29,0.54,1.01,0,2,4.19,0.74,0,10.03,0,4.61,0.31,0.6,0,0,0.84,0,1.33,1.77,44.76,0,0,0,2.96,0,4.65,1.47,5.17,0.88,6.67,0,1.21,0,0,0,0,2.22,0,0,-0.21,2.13,0.48,-1.75,19.5,0,0,0,0,0,0,0,0,-0.02,0,1.24,0,0,0,0,0.51,0,0,0,0.49,0.51,18.29,0.5,10.64,-0.44,0,0,0,0.07,0,2.84,0.62,0,0,0.21,0,0,-0.38,0,0,0.29,0,1.21,0,5.26,0,0,0,0,0,0,-0.51,0,1.01,0,0.56,4.38,0,3940.94,0.43,93.44,0.23,21.93,69,22.79,0,-9.28,10,0,0,0,0,0,1.51,0,559.51,130.02,0.82,4.08,0,2.43,0,-3.35,0,0.57,0,0,34.27,-0.12,0.24,9.73,23.93,0,0,0.11,0.27,0,0,3.6,0.72,2.33,5.04,0,0,819.2,0.67,0,22.42,0,0,0,0,0,0,0,0,0,0,2000010.53,0,0,0,14.18,0,4.61,0,0.49,4.89,-1.09,170.25,-31.26,0,3.95,0,0,0,0,0.05,0.65,0,3.85,2.05,3.02,70.65,0.56,1.5,0.1,0,0,0,0,-0.15,17.23,0.85,0,0.27,0,17.04,-0.68,243.93,0,0,0,0,-0.8,0.13,0.22,0,4.05,0.59,0,2.02,0,-0.21,2.44,0,0,0.21,1,0,0,0,-0.06,0.17,0.13,0,0,0,6,0.68,0,2.35,0.4,199.2,0.42,0.45,31.36,256.68,0,1.21,0.33,0,3.81,414.85,0.99,16,1.21,0.53,2.3,11.67,167.89,0 -UMLKV0203,L,N-BUTYL ACETATE,C6H12O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",,123-86-4,31272,CCCCOC(=O)C,0.6908,0,1.21,0.43,-7.26,-6.55,0,0.4,0,0,0,0.11,0,71.96,0,0,-0.2,-0.18,0,0,0,0.06,0,0.39,0.42,0,0,0.41,0.27,-1.45,0.41,0,1.09,0,0,2.25,0,0,0,37.3,-7.89,68.74,-0.02,337.15,0,0,0,0,0.57,1.35,-187.16,0,0,0,1.78,27.94,0.54,0,0.82,0,26.04,5,-0.35,111.43,2,0,3.39,0.27,40.96,0.25,3.3,50.13,9.24,0.46,0,1.19,0,0.04,0,0,0.71,0.17,0.54,0.9,0,0,0.74,0,0,-3.84,-0.11,0,3.1,238,0,0,0,26.2,0,0,22.14,0,0,0,1.2,15.69,66.61,0,0.94,224.99,0.67,0,0,0,8.41,0,-0.18,0,18.13,0,4.27,-0.11,7.65,0,0,209.43,0,4.09,7.48,0,0,6.72,6.61,0,0,0,0,-0.16,-0.78,3.33,1.13,0,14.03,5.8,0.2,-2.49,1,0.16,8,0.97,25.38,0,0,0,0,0,6,0,0.48,0.11,0,167.34,0,2.06,0.43,11.58,-2.16,0,0,65,5.2,9.8,184.92,4,1.57,0.27,2.02,0.6,0,0.53,0,0,0,0,0,166.26,152.57,0,-0.21,2.41,-0.06,0,0,0,0,-6.19,0,2,-13.07,0.08,0,9,0.77,0.59,0,0.53,0,0,0.21,0,-0.13,0,0,18,147.61,1.15,15.46,35.91,0,5.75,0.5,0,0.83,0,3.78,0.02,0,0,0,26.56,0,0,0,4.26,10.1,165.83,-0.1,-0.04,0.35,8.6,0,34.5,0,0,1.85,0,5.87,3.25,0,29.38,1.9,1,0.71,0.6,28.15,1.36,0.17,12.01,0,1.67,0,0.76,0.04,32.34,-0.01,3.55,3.64,0,0,-210.47,0,1.84,0,0.06,225.63,0,0,0.14,0,6.41,0,1.32,0,111.3,0,37.42,29.76,15.33,0,1.57,1.56,0,0,0,0.66,1.02,2.9,0,0,0,0,1.08,0,0,4623.72,70.93,463.65,0.84,35.92,0,0,0,0,0,0.6,0,0,5.14,1.4,27.82,22.72,0.03,7.63,0,0,0,0.79,0,0,11.75,0,0,27.96,1.04,0,0,0,0,631.18,1.06,0.07,10.66,0,0.24,3.68,0.03,0,2,0,0,0,4.71,0,3.32,0,45.93,-0.28,0,0,-0.28,-7.8,0,0,26.37,0,2.14,0.29,0.89,0,-0.34,-0.54,0.43,0,1.21,0,2.2,2.31,0,0.19,2.6,1.83,0.02,0,0.95,0.5,14.67,0,-0.14,-0.17,0,0,0,1.38,4.36,0,5.22,0,1.69,1,5.22,0,-154.43,1120.96,4.69,0.35,-2.43,137.49,0,4.83,0,2,0.89,0.19,0.63,1.27,3.76,3.35,0,-0.02,0,0,20.48,74.73,0.78,6,4.2,0,2984.99,0,0,0.16,4.64,0,16.24,-152.14,21.71,0,0.08,4.4,-0.04,0,0.82,0.14,0,0.95,0.85,5.97,0,0,0,29,0,0,0,0,0,0,0,0,604.94,0,1.21,4,0,0.77,116.08,0.83,0,0,0.14,0,31.54,4.41,14.74,0,23.04,0,0,0,0.09,0.57,0,7.81,658.27,0,0,0,0,1093.54,0,1.1,0.01,0.49,0,4.52,7.85,0,0,0.73,0.19,-0.08,3.25,0.22,0,51.5,28,1.77,0.96,4.92,1.24,0.49,0,0.89,0.34,0,0,0,9.12,2.58,2.8,1.88,28.58,3,0.89,0,0.6,0.08,-11.47,1.66,0.21,0,0,0.59,1.04,0,0,0.17,2.87,0.3,-1.38,0,0,4,0.82,0,0.08,0,0,1.06,0,0,0.06,4.66,1.72,715.06,17.51,0.19,1.92,3.5,4229.39,0,0.2,-0.32,0,0,2.96,0,0.63,0,0.72,0.78,0,99.58,7.52,0,40.41,0,0,0,0,3.19,0,0,0,0.24,8,0.14,1,8.32,0,0,0,8.47,3346.89,2.07,4.64,0,5.67,30.66,-0.13,0,0,5.15,1.61,-3.97,0.19,0,0,0.94,2,3.97,1.33,0,0.02,0,16.22,0,0,4.36,6.14,0,123.17,3350.68,32.5,0,0,0.51,4.1,3.37,4.84,6.2,0.1,0,0,100,6.07,2.86,1.81,0,0.09,0,-0.01,3.72,9.45,139.1,0.02,0,1.1,0,0,1.26,263.88,0.04,3.1,-0.11,3.32,0.02,1.06,0,0,0,0.44,27.79,35.21,6.65,1.39,3.42,7.4,0.1,648.72,0.85,0.09,0,0,0.1,41.87,1500.36,0,0,0,7.3,0,0.68,0,1.18,0,4.65,6.55,8.28,-12.48,0,0,0.58,0.85,0,0,-0.59,2.49,0,0,1.45,20.48,-196.06,0,4.92,0,0,31.08,1.94,1.87,3.36,0,0.89,0.73,0,10.01,0.28,8.64,0,-0.05,-0.24,0,0,0,2.59,0.01,10.68,0,6441.74,0,0,-155.21,0.93,6,0,0,0,0,4,0.05,0.59,0.22,7.43,0,0.27,0,1,0.51,0,0,0.14,41.62,0,24.3,0.41,2583.79,0,10.1,0.8,0.66,0,0.64,0,0,0,20.48,3.48,10.91,0,0.52,5,2.61,0,0,0,4.1,0.4,1.15,6,0.77,7.52,-5.17,0,3,0,0.86,0.51,3.1,0,0,-0.28,7.21,0,94.4,1.25,3.77,3.03,0,0,10.15,0.01,0,0,21.55,0.8,0,2.81,1.79,0,0,0.5,0,0,0.24,-0.16,2.73,153.21,0,3.6,0,0,0,2.1,2.99,0,0.99,154.48,-0.23,940.19,0,1.63,0.27,0,0.25,0,0,8.55,7.43,0.01,39,-5.34,-8.45,0,0.14,0,34.89,0,0,2.12,2.48,1.17,1.23,1,0,0,0,2.24,0,3.57,0,891.48,0,0.46,0,-0.03,0.89,1.05,20.17,0,1.06,-0.68,0,0,5.74,0.54,0.42,0.33,1.11,3.77,0.23,0,8,19.05,22.87,17.5,0,0,1379.87,0,0,2.71,4.22,-73.7,23.02,0.89,2.55,0,0.87,5.42,95.13,0.45,0.3,0.4,0.58,0,0,3.17,0,0,1.43,69.49,0,46.56,7.63,0,0.55,15.33,0,0.04,0,12.05,60.47,2,0,0,0,-0.18,0,1.15,0,7.94,1.85,26.3,34.88,0,0,1.51,11.8,0,0.02,0.15,10.95,0.02,0.03,-0.32,7.72,16.77,0,28.2,497.53,0,0.11,4674.7,0.82,19,0.94,0.89,5.45,0,0.14,1.14,0,0.04,0,0,1132.81,0,0,0,1.95,0,0.42,0,0,6.36,0,-0.34,0.09,-17.01,0.78,2,0,2.81,0.83,5.22,0,0,0.59,0.54,0.68,0.5,0.43,11.89,1.43,0.2,2.62,0.01,0,33.64,0.3,0,-0.16,14.4,0,279.75,0.41,0,0,0,0,0,2.03,0,107.23,-0.02,-0.01,0,0,0,0,1.79,7.11,9.14,800.36,0.71,-2.75,-0.33,0,5.97,1.68,0,0,0,6.71,-0.9,6.54,54.58,0,22.49,0.53,1298.83,0,0,0,1.94,1.51,0,0.4,0.41,0,0.43,0,-0.11,1.82,0,0,0.36,-1.35,8.22,0.07,5510.45,0.38,2.25,0,0.83,0,0.21,0.94,0,-0.01,0,-0.72,0.03,0,20,0,34.53,0,485.57,0,5.12,6.34,21.11,101.58,0,0,0,3.03,0,0,-0.64,-0.3,3.87,0,0.08,0.77,0.15,0.17,0,4.36,-0.18,0,0,6.88,6,-0.17,0,6.58,-0.01,0,0.95,0.58,0,0,32.5,0,0.1,0.02,0,0,0,4,0.98,7.02,0,-0.2,0,0.83,1.76,4.54,1.13,4.45,3.67,0,0.64,0,28.54,1.51,2.75,2.88,-1.35,0.24,231.95,0,2.94,0,0.89,0.77,0,0,133.77,-1.07,0,18,0,0,2.7,602.1,0.89,1664.26,0,1.24,0.56,0,1.24,0.09,0.82,0.2,90.78,0,1.21,0.98,0,6.36,-0.13,0,0,-96.1,145.68,6.61,0,0.82,1.66,0,1.06,-0.09,0,1.07,0,0.2,0.64,278.73,-0.19,1.43,0,-148.24,0,0,0.78,0,0,55.37,15.69,0,0,1.44,-36.36,0.48,0,0,-0.08,1.93,2.3,931.26,21.72,35.75,0,0,-119.18,290.81,3,0,0.72,0,2.99,172.25,0,-0.02,0,0,5.23,18.13,-0.14,1.12,0,0.94,10.1,0,0,21.32,0,1.28,19.99,3.42,17.51,2.1,0,0.82,0,0,0,1.61,0,0,33.52,0.44,74.33,-3.72,0,0,0,0.97,0.77,0,0,110.81,0.05,0,0,17.51,3.43,7.2,311.82,354.87,6.61,0.33,0,259.37,1.32,0,15.99,1.37,0.3,0,0,0,22.87,16.64,-13.74,3,0.11,0,0.55,10.1,4,0,66.93,0,0,0,44.13,0.78,0,162.07,0.41,1.32,0,0,93.95,1.19,0,9.6,0,-0.11,1.05,0.09,-4.06,0,27.85,0,-31.46,0,0.35,0.14,1,1,0.42,0,0,0,34.1,0,4.86,0,23.36,1.91,0,0,0,7.39,4.25,70.93,0,0,1.57,47.7,1.36,25.91,0.82,0,4.2,0,0,14.8,2.01,0,0,6.94,4.68,3,4.1,0,0,0,0.13,0,0,28.58,0.63,1.5,-0.21,2.38,79,0,19.36,5.13,0,0,4.11,4.81,0,0,1.1,0,2.98,1,0,-0.41,0,0,-0.11,0,15.03,0,46.53,0,0,1389.71,0,0.72,695.24,0,0,0,0,2.25,0,1,0,0.27,0,0,0,33.8,202.92,2,0,-9.18,-6.54,0,0,0.97,0,0,0,0.59,0,0,0,0.08,0.01,0.78,36,0,0.04,0,94.58,0.16,0,0,-0.11,0,17.5,0.09,0,0.01,0,0,0.67,7.46,6.26,0,0.33,121.51,171.25,0,0,0,1.59,9.84,48.68,1.59,1.75,3.64,0,3.61,0,-2.09,0,5.91,0.41,0,7,0,0,0,7.58,0,0,0,0.99,0,0.18,0,1.22,2.74,0.73,-1.35,0,40.96,127.28,3.46,7.4,0,0.93,0,4.95,0,0,2735.99,0.01,0,0,41.74,17.51,-0.18,0,0.83,1.04,1.19,3979.1,0,0.26,0,0,0.8,0,0,0.98,-0.1,0.79,0,-0.61,0.41,7.93,0,0.2,0,-0.18,24.1,-5.7,0,2.81,-0.3,0,1.35,0.02,100.92,0,7.31,0.58,2.36,23.98,2.38,0,0,0.54,207.36,0.16,0.19,0,-0.19,0,1.17,0.04,0,4.03,2.34,6.54,0,3.96,3.55,0.42,115.61,0,1.22,501.18,-0.04,0,0.02,0,0,2.66,1,-0.04,0.86,0,43.08,17.04,0,0.9,575.17,7.67,0,0,0,0,1.06,0,-2.09,6.5,0,0,2.73,0,1.29,8.6,325.91,17.04,0,0.29,8.1,21,0,4.95,0,1.39,2804.68,0,3468.22,0,0,0,8.86,0.5,16.19,-0.03,0,57.71,1.03,0.33,-0.14,1.01,0,2,3.69,0.78,0.41,10.1,0,4.64,0.54,0.57,0,0,0.86,0,1.3,1.67,59.33,0,0,0.14,2.83,1.18,4.65,1.5,6.5,0.76,8,0.48,1.21,0.63,2.62,0,0,2.8,0.06,0,-0.18,1.41,0.38,-1.35,20.67,0,0,0,0,0,0.91,0,0,0,0,1.23,0,0,0,0,0.51,0.82,0,0,0.45,0.56,471.64,0.77,9.46,0.17,0,1.93,0,0.08,0,3.06,0.56,0,0,0.33,0,0,-0.16,0,29.32,0.14,0,1.21,0,5.28,0,0,7.46,0,0,0,-0.68,0,1,127.12,1.32,3.64,0,4987.66,0.41,101.33,0.09,24.3,65.17,34.9,0,4.55,12,0,0,0.43,0,0,1.87,0,1994.67,104.06,0.85,4.86,0,3.54,0,-2.76,0,0.57,0,1.18,41.42,-0.05,0.28,-2.56,36.17,0.47,0,0.1,0.1,0,0,3.6,0.97,2.71,3.49,0,0,892.81,-0.15,0,34.51,0,0,-0.02,0,0,0,0,0,0,0,33.64,0,0,0,20.48,0,4.64,0,0.51,5.44,-0.89,169.52,3.97,0,3.67,0,0,0,0,0.04,0.91,0,4.59,2.09,2.89,68.36,0.56,1.5,-0.04,0,0,0,0.4,-0.17,27.95,0.98,0.67,0.27,0,17.94,0.09,311.7,3,0,0,0,-0.8,0.11,0.23,0,5.12,0.59,0,2.65,0,-0.18,2.45,0,0,0.2,1.05,0,0,0.76,-0.02,0.06,0.11,0,0,0,7,0.73,0,2.34,0.46,178.87,0.47,1.45,28.78,42.07,0,0.28,0.36,0,3.88,345.61,1.16,16,2.08,1.06,2.3,24.38,167.53,0 -UMLKV0204,L,N-PENTYL ACETATE,C7H14O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",,628-63-7,12348,CCCCCOC(=O)C,0.8073,0,1,0.42,-8.24,-6.49,0,0.4,0,0,0,0.08,0,58.07,0,0,-0.2,0.14,0,0,0,0.06,0,0.38,0.4,0,0,0.41,0.25,-1.66,0.41,0,1.13,8.98,0,2.52,0,0,0,47,-9.47,72.12,-0.02,335.8,0,0,0,0,0.79,1.74,-96.71,0,0,0,1.81,37.01,0.52,0,0.86,0,46.22,6,-0.15,133.77,2,0,3.44,0.27,52.54,0.36,7.57,56.62,8.2,0.56,0,1.18,0,0.07,0,0,0.71,0.26,0.53,0.85,0,0,0.72,0,0,-3.79,-0.1,0,3.22,276.92,0,0,0,24.38,0,0,21.79,0,0,0,1.33,16.79,86.53,0,0.14,248.94,0.88,0,0,0,9.84,0,-0.17,0,23.76,0,4.7,-0.08,7.53,0,0,210.55,0,4.27,7.61,0,0,7.43,6.76,0.1,0,1.29,0,-0.06,-0.68,3.76,0.67,0,14.48,5.66,0.18,-3.68,1,0.16,9,0.96,24.76,0,0,0,0,0,7,279.29,0.44,0.08,0,166.63,0,2.12,0.57,15.25,-2.16,0.07,0.03,87,4.09,10.18,172.25,10.95,1.61,0.6,2.22,0.76,0,0.53,0,0,0,0,0,165.81,173.55,0,-0.17,2.23,-0.05,0,0,0,1.31,-7.29,0,2,-8.46,0.95,0,39,0.83,1.45,0,0.53,0,1.09,-0.35,0,-0.1,0,0,21,147.17,1.01,20.23,47.17,60.36,6.25,0.43,0,1.02,0,3.99,0.02,0,0,0,32.46,0,0,0,5.12,10.18,171.25,-0.08,0.01,0.78,9.02,0,45.63,0,0,1.84,0,6.82,5.14,0,32.94,2.01,1,0.78,1.31,31.06,1.35,0.13,11.61,0,2.27,8.98,0.77,0.03,29.79,-0.02,3.55,3.26,0,0,-291.6,0,2.08,0,-0.1,288.51,0,0,0.12,0,7.11,0,1.53,0,111.41,0,38.16,27.94,13.56,0,1.6,1.61,0,-0.01,0,0.66,8.47,3.4,0,0.01,0,0,1.17,0,0,6097.17,84.53,469.47,0.86,43.6,0,0,0,0,0,0.93,0,0,6.13,1.78,37.82,30.87,0.03,7.55,0,0,0,0.96,0,0,13.55,0,0,37.04,1.21,0,0,0,0,961.51,1.05,0.07,13.32,0,0.28,3.7,0.09,0,3,0,0,0,5.3,1.25,3.61,0,58.07,-0.18,0.94,0,-0.14,-6.8,0,0,27.87,0,2.33,0.31,0.91,0,-0.36,-0.68,0.45,0,1.21,0,2.3,2.32,0,0.18,2.86,1.85,0.02,0,1.23,0.5,16.66,0,-0.18,-0.18,0,0,0,1.68,5.12,0,5.24,0,2.05,2.6,5.24,0,-145.74,1994.67,4.78,0.33,-3.72,139.71,0,5.74,0,2,1.06,0.18,0.64,1.21,3.89,3.35,0,-0.02,0,0,26.27,110.81,0.79,7,4.9,0,4623.72,0.77,0,0.16,4.71,0,18.56,104.21,24.82,2.26,0.07,-2.36,-0.04,0,0.86,0.12,0,1,0.9,5.97,0,0,0,38.14,0,0.09,0,0,0,0,0,0,931.15,0,1.35,5,0,0.82,130.1,0.98,0,0,0.14,0,36.16,5.33,14.89,0,-12.78,0,0,0,0.18,0.63,0,7.94,898.91,0,0,0,0,1290.3,0,1.15,0.07,0.48,0,5.27,1.68,0,0,0.79,0.19,-0.14,3.31,0.21,0,65.17,32,1.79,1.13,5.84,1.36,-0.16,0,1.37,0.32,0,0,0,11.13,2.46,2.86,1.98,35.23,4,0.88,0,0.69,0.08,-9.68,10.45,0.19,0,0,0.68,1.4,0,0,0.14,2.72,0.28,-1.69,0,0,5,0.79,0,0.08,0,0,1.01,0,0,0.46,6.1,0.1,799.11,23.07,0.18,2.07,3.51,5236.19,0,0.19,-0.32,0,0,3.12,0,0.82,0,0.78,0.85,0,106.23,7.39,0,42.49,0,0,0,0,3.23,0,0,0,-0.22,9,0.14,0.75,8.6,0,0,0,26.2,3832.57,2,4.71,0,6.98,32.47,-0.06,0,0,6.07,1.79,-2.82,0.07,0,0,0.94,2,4.11,1.67,0,0.02,0,17.35,3.38,0,5.11,8.01,0,118.89,3847.31,41.81,0,0,0.51,5.34,3.5,9.49,6.33,0.12,2.19,0,109.25,8.77,2.41,1.83,0,0.11,0,-0.03,4.13,12.83,161.87,0.02,0,1.16,0,0,1.3,-198.45,0.03,3.18,-0.07,5.82,-0.02,1.04,0,0,0,0.44,27.33,35.26,8.63,1.61,3.46,9.28,0.09,611.4,0.89,0.07,0,0,-0.04,36.78,1694.07,0,0,0,7.46,0,0.68,0,0.99,0,5.57,8.57,9.87,-5.37,0,0,0.59,0.98,0,0,-0.88,2.27,0,0,1.65,26.27,-152.22,0,5.83,0,0,74.73,1.98,1.66,3.86,0,0.87,0.79,0,12.59,1.4,8.81,0,-0.03,-0.1,0,0,0,4,0.01,12.22,0,7920.69,0.04,0,-153.96,0.84,7,0,0,0,0,5,0.04,0.6,0.22,7.52,0,0.25,0,1,0.51,0,0,0.1,36.78,0,24.61,0.43,2984.99,0,10.18,0.98,0.74,0,0.63,0,0,0,26.27,5.19,10.46,0,0.52,6,3.45,0,0,0,4.68,0.29,1.16,8.02,0.74,7.4,-3.95,0,3,0,0.88,0.53,3.18,0,0,-0.23,7.88,0,37.29,1.29,4.27,3.35,0,0,12.68,0.01,0,0,26.87,1.05,0,3.41,1.95,0,0,0.5,0,0.38,0.26,-0.16,2.92,148.92,0,6.89,0,0,0,2.37,3.24,0,0.76,177.51,-0.24,1054.29,0,1.7,0.29,0,0.25,0,0,9.7,7.43,-0.02,51.5,-1.53,3.86,0,-0.01,0,46.03,0,0,3.07,2.19,1.17,1.78,1,0,0,0,2.36,0,4.09,0,956.16,0,0.46,0,-0.02,0.82,0.09,23.26,0,1.01,0.79,2,0,6.45,0.53,0.42,0.3,1.07,4.27,0.23,0,9,21.78,28.95,23.07,0,0,1306.89,0,0,2.83,5.14,-81.88,26.68,0.87,2.75,0,0.82,5,93.39,0.45,0.28,0.46,0.59,0,0,3.21,0,0,2.42,66.78,0,47.03,7.55,0,0.57,11.81,0,0.04,0,14.64,111.43,3,0.01,0,0,0.08,0,3.22,0,8.12,1.84,26.3,46.02,0,0,1.55,4.14,0,0.02,-0.02,16.77,0.01,0,-0.25,7.72,22.72,0,37.23,513.26,0,0.11,5588.24,0.81,22,1.23,-0.53,5.63,0,0.15,0.67,0,0.03,0,0,1111.54,0,0,0,2.08,0,0.48,0,0,8.05,0,-0.3,-0.05,-17.98,-0.08,2,0,3.14,0.99,4.09,0,0,1.67,0.55,0.88,0.5,0.4,11.89,1.44,0.21,3.13,0.01,0,44.11,0.54,0,-0.21,16.16,0,1120.96,0.42,0,0,0,0,0,4.39,0,17.31,-0.01,-0.01,0,0,0,0,1.75,8.86,127.12,803.22,2.26,-3.25,-0.08,0,6.12,1.73,0,0,0,8.7,-0.56,5.41,59.83,0,28.03,0.53,1467.31,0,0,0,2.26,1.5,0,0.37,0.4,0,0.4,0,-0.08,1.86,0,0,0.32,-1.53,10.17,0.07,6434.65,0.37,2.84,0,0.81,0,-0.28,1.13,0,-0.01,0.02,-0.68,0,0,23,0,45.66,0,482.79,0,5.84,9.05,27.64,126.82,0,0,0,3.26,0,3.99,-0.62,-0.21,4.86,0,0.08,0.74,1.66,0.25,0,5.11,-0.17,0,0,7.1,7,-0.14,0,6.1,0.02,0,0.95,0.6,0,0,41.81,0,0.09,0.02,0,0,0,5,0.91,8.02,0,-0.2,0,0.86,2.07,4.13,0.76,5.79,4.17,0,-0.37,0.01,33.55,1.76,2.94,2.89,0.32,0.23,595.51,0,2.73,2.48,0.89,0.82,0,0,202.92,-1.07,0,21,0,0,2.78,598.19,1.2,2583.79,0,-0.14,0.56,0,1.1,0.07,0.79,0.39,95.03,0,1.21,1.17,0,8.43,-0.15,0,0,-41.26,167.45,8.93,0,0.81,1.81,0,1.04,0.1,0,0.89,0,0.2,0.69,281.58,-0.09,1.33,0,-149.6,0,0,0.82,0,0,185.08,17.47,0,0,1.39,11.34,0.44,0,0,-0.18,1.98,3.01,1081.8,20.77,34.74,0,0,-109.8,353.7,4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-UMLKV0205,L,DIETHYL ETHER,C4H10O,Ether (has a C-O-C 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-UMLKV0206,L,METHYL-TERT-BUTYL ETHER,C5H12O,Ether (has a C-O-C bond),Ethers,1634-04-4,15413,CC(C)(C)OC,0.4065,0,0,0.57,-1.92,-6.84,0,0.4,0,0,0,0.27,0,12.96,0,0,0.13,0,0.04,0,0,0.1,0,0.54,0.45,0,0,1.56,0.32,-1.92,0.42,0,0,0,0,2.65,0,0,0,17.16,4.52,65.41,-0.03,337.58,0,0,0,0,0.94,1.43,0,0,0,0,1.8,11.79,0.48,0,0.5,0,38.34,3,0,0,1,0,2.99,0.27,19.34,0,0,0,4.96,0.08,0,1,0,0,0,0,0.91,0.49,0.68,1.25,0,0,1.57,0,0,-8.37,-0.06,0,2.56,134.62,0,0,0,0,0,0,23.32,0,0,0,0.03,14.94,16.75,0,0.94,232.8,0,0,0,0,6.37,0,0,0,8.91,0,3.37,-0.06,7.8,0,0,191.34,0,1.78,7.99,0,0,0,0,0,0,0,0,0.18,-0.98,0.93,0,0,4.8,4.89,0.14,-0.93,0,0,6,0.94,-881.71,0,3.36,0,0,0,5,0,0.36,0.27,0,150.39,0,2.02,0,5.89,-1.08,0,0,24,3.61,8.46,0,0,1.28,0.27,1.21,0.08,0,0.5,0,0,0,0,0,172.2,131.68,0,-0.51,1,-0.07,0,0,0,0,10.65,0,4,0,0.08,0,0,0.22,0.54,0,0.47,0,0,0,0,-0.19,0,0,17,148.5,0,9.87,17.65,0,3,0.33,0,1.13,0,3.09,0,0,0,0,14.95,0,0,0,3.4,4.94,0,-0.02,0.49,0.96,3,0,16.91,0,0,1.21,0,5.9,6.39,0,21.93,1.9,0,0.87,0.27,26.82,0.09,0.04,10.26,0,1.16,0,0.86,0,14.93,0,1.59,1.79,0,0,330.07,0,0.94,0,0,309.52,0,0,0,0,5.21,0,1.32,0,133.88,0,7.78,5.45,0,0,1.39,1.59,0,0.01,0,0.79,0,2.11,0,0,0,0,0,0,0,4992.78,37.02,230.73,0.44,32.14,0,0,0,0,0,0,0,0,1.63,2.48,13.5,12,0,7.53,0,0,0,1.06,0,0,10.27,0,0,11.8,0,0,0,0,0,187.67,0.96,0.11,6.82,0,0,4.64,0.31,0,0,0,0,0,12.49,0,2.49,0,23.05,0,0,0,0,-9.84,0,0,22.18,0,2.33,0,1.11,0,-0.5,0,0.31,0,1.21,0,1.79,9.63,0,0,0,1.74,0,0,0.08,0.25,10.47,0,0,0,0,0,0,0.27,2.85,0,2.59,0,2.32,0,2.59,0,-817.79,0,4,0.12,0,137.22,0,4.11,0,1,0.63,0,-2.38,0,3.66,2.06,0,-0.04,0,0,9.67,0,2.94,5,2.95,0,0,0,0,0.04,4.94,0,0,0,0.94,0,-0.36,0,0.03,0,0.5,0.09,0,0.89,0.53,10.06,0,0,0,12.4,0,0,0,0,0,0,0,0,186.79,0,0,0,0,0.27,88.09,0.61,0,0,0,0,26.76,3.51,4.94,0,0,0,0.35,0,0.57,0.2,0,8.26,27.43,0,0,0,0,832.18,0,4.91,0,0.37,0,2.96,0.02,0,0,0.25,0.69,0,2.73,0.38,0,0,24,1.78,2.22,4.25,1.06,0,0,0,0.19,0,0,0,3.39,2.13,2.56,1.19,14.6,2,1.51,0,0.02,1.11,-10.08,0,0.6,0,0,0.02,0,0,0,2.45,2.52,0.28,1,0,0,3,0.39,0,0.02,0,0,0,0,0,0,2.42,0,557.79,8.58,0,1.36,3.5,4418.14,0,0.25,-0.41,0,0,2.7,0,0,0,0.25,2.11,0,114.58,6.72,0,0,0,0,0,0,2.7,0,0,0,0,6,0.35,0.5,7.19,0,0,0,0,2706.98,1.52,4.94,0,5.24,24.61,0.33,0,0,3.87,0,-1.99,0,0,0,0.94,1,3.81,0.12,0,0,0,18.18,0,0,2.85,0,0,19.7,3038.43,13.81,0,0,0,5.32,3.22,0,6.53,0,0,0,69.25,1.63,0,7.62,0,0,0,0.02,3.17,6.24,88.3,0.01,0,0.02,0,0,0.91,0,0.03,1.44,0.07,0,0,0.94,0,0,0,0.67,24.15,26.85,2.28,0,3.46,3.95,0.94,0,0.51,0,0,0,0,21.61,1323.09,0,0,0,7.54,0,0.82,0,0,0,3.86,2.25,0.68,0,0,0,0,0.49,0,0,0.98,2.52,0,0,0.54,9.67,0,0,4.25,0,0,0,1.84,0.43,2.22,0,0.83,0.25,0,6.36,0,9,0,-0.12,0.14,0,0,0,0.31,0.02,8.97,0,5262.62,0,0,-279.05,0,5,0,0,0,0,3,0,0.54,0.36,0,0,0.31,0,0,0,0,0,0,21.66,0,8.89,0.42,0,0,0,0,0.44,0,0.45,0,0,0,9.67,2.65,4,0,0.45,3,2.19,0,0,0,4.53,0.4,1.1,2.82,0.49,6.88,-6.2,0,0,0,1,2.01,1.44,0,0,-0.34,4.93,0,19.83,0.87,2.56,2.67,0,0,6.51,0.01,0,0,14.04,0.61,0,1.72,0,0,0,0.25,0,0,0.33,-0.05,2.41,0,0,0,0,0.2,0,2.46,1.84,0,3.24,139.58,0.15,605.74,0,0.06,0.23,0,0,0,0,5.38,0,0,0,0,0,0,0.41,0,17.08,0,0,0.21,1.4,0.29,0.94,1,0,0,0,1.68,0,9.58,0,0,0,0.47,0,-0.27,0,0,17.6,0,0.74,0,0,0,3.84,0.51,0.42,0.66,2.11,2.56,-0.03,0,6,16.7,11.46,8.58,0,0,0,0,0,2.4,3.24,-21.17,19.77,0.83,2.84,0,1.23,0,80.7,0.42,0.27,0.4,1.03,0,0,2.71,0,0,0.17,54.97,0,45.31,7.32,0,1.04,8.92,0,0.2,0,9.49,0,0,0.04,0,0,0,0,0,0,8.17,1.21,9.23,17.08,0,0,1.55,3.31,0,0.06,0.38,0,-0.07,0.08,0.18,7.75,0,0,32.05,124.23,0,0,4253.93,0.5,17,0.94,0,0,0,0.54,0,0,0,0,0,0,0,0,0,1.39,0,0.41,0,0,4.01,1,-0.4,0,-6.01,2.21,1,0,2.22,0,3.61,0,0,0,2.05,0,0.25,0.78,12,1.71,0.2,1.62,-0.59,0,17.71,0.63,0,0,5.79,0,0,0.87,0,0,0,0,0,0,0,590.19,0,0,0,0,0,0,1.94,2.07,0,739.02,0,-3,0,0,6.08,1.71,0,0,0,2.32,-1.98,2.85,42.88,0,14.66,0.5,962.41,0,0,0,1.95,1.7,0,0.7,0.81,0,0.53,0,-0.17,1.82,0,0,0.71,-3.34,4.67,0.11,5119.87,0.42,0,0,0.89,0,0,0,0,0,0,-1.31,0.25,0,18,0,16.93,0,476.4,0,3.22,1.64,12.28,43.03,0,0,0,3.03,0,0,-0.29,-0.31,6.11,0,0.08,0.5,0,0,0,2.85,0,0,0,3.38,3,-0.22,0,4.99,0.04,0,0.93,1.07,0,0,13.81,0,0.06,0.06,0,0,0,1,0,5.01,0,0.16,0,1,0.54,2.32,0,0,2.83,0,0,0.05,24.41,0.93,2.46,2.99,15.13,0.14,0,0,2.23,0,0.56,1.5,0,0,0,-1.14,0,17,0,1,3.37,602.6,0,0,0,7.82,0.23,0,0,0.24,0.38,0.31,41.81,0,1.21,2.11,0,4.63,0.23,0,0,0,128.1,4.92,0,0.49,0,0,0.94,0,0,0.04,0,0.35,0.51,254.2,0,0,0,-167.31,0,0,1.53,0,0,0,18.18,0,0,1.54,408.4,0.37,0,0,0,1.06,0,815.63,14.83,30.99,0,0,-89.6,257.33,0,0,1.06,0,1.84,0,0,0.01,0,0,3.6,8.91,0,0.54,0,0.71,0,0.04,0,13.73,0,0.88,17.66,3.46,8.59,2.08,0,0.5,0,0,0,1.29,0,0,20.18,0,63,0,0,0,0,1.08,0,0,0,0,0,0,0,8.58,3.08,5.33,317.45,306.7,6.71,0.4,0,233.36,0.97,0,15.03,1.25,0.06,0,0,0,11.46,10.66,-22.24,3,0.27,0,0.48,0,3.58,0,37.02,0,0,0,42.68,0.27,0,165.16,0.15,1.41,0,0,78.27,2.46,0,5.26,0,-0.14,0.44,0.12,-24.78,0,15.9,0,-6.77,0,0.17,0,0,0,0.27,0,0,0,20.38,0,3.59,0,19.92,7.79,0,0,0,4.84,3,28.68,0,0,1.32,23.07,1.47,20.43,0.5,0,2.95,0,0,9.02,0.19,0,0,3.6,3.34,2.86,3.58,0,0,0,0,0,0,14.6,0.94,3,0,2.02,28,0,16.96,1.48,0,0,1.33,5.21,0,0,0.94,0,1.85,0,0,0.28,0,0,-0.8,0,10.26,0,23.32,0,0,989.48,0,0.5,492.01,0,0,0,0,0,0,0,0,0.17,0,0,0,36.56,181.4,1,0,0,3.8,0,0,0,0,0,0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-UMLKV0207,L,TETRAHYDROFURAN,C4H8O,Ether (has a C-O-C bond),Cyclic 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KETONE,C6H12O,Ketone,Ketones,108-10-1,7909,CC(C)CC(=O)C,0.6432,0,2.84,0.39,-3.93,-2.56,0,0.4,0,0,0,0.15,0,39.53,0,0,-0.08,0.49,0,0,0,0.06,0,0.35,0.47,0,0,0.82,0.3,-1.91,0.43,0,0,0,0,2.37,0,0,0,21,-3.06,67.03,0.03,352.87,0,0,0,0,0.82,1.62,0,0,0,0,1.83,20.33,0.49,0,0.77,0,21.31,4,0,0,1,0,3.28,0.27,28.35,0.06,1.83,0,8.19,0.2,0,1.21,0,0,0,0,0.52,0.04,0.74,0.97,0,0,0.52,0,0,6.14,-0.07,0,2.81,122.72,0,0,0,1.02,0,0,22.87,0,0,0,0.81,15.24,37.21,0,0.94,204.37,1.25,0,0,0,7.48,0,0.29,0,13.16,0,4.04,0.29,7.44,0,0,210.95,0,4.39,7.66,0,0,0,0,0,0,0,0,-0.54,-0.47,1.96,0,0,5.5,5.27,0.13,-2.19,1,0,7,0.95,-682.23,0,0,0,0,0,6,0,0.44,0.15,0,164.76,0,2.04,0,9.82,-1.08,0,0,38,4.37,8.82,0,0,1.49,0.27,1.8,0.41,0,0.52,0,0,0,0,0,173.08,139.22,0,-0.22,3.29,-0.03,0,0,0,0,0.32,0,3,0,0.08,0,0,0.46,0.57,0,0.56,0,0,0,0,0.15,0,0,17,145.82,0,14.25,26.15,0,4.75,0.5,0,1,0,3.56,0.01,0,0,0,44.58,0,0,0,4.52,10.25,184.92,0.14,-0.84,0.13,6.68,0,25.96,0,0,1.38,0,5.88,3.04,0,25.72,2.01,0,0.8,0.27,29.59,0.81,0.12,10.3,0,2.25,0,0.82,0,20.05,0.01,2.75,2.41,0,0,10.67,1,1.6,0,0,297.19,0,0,0.3,0,5.86,0,1.32,0,121.95,0,34,19.94,5.59,0,1.56,1.66,0,0.06,0,0.77,0,2.62,0,0,0,0,0.72,0,0,3503.33,56.45,355.06,0.85,38.89,0,0,0,0,0,0,0,0,3.06,1.82,25.2,17.9,0.08,7.24,0,0,0,0.93,0,0,11.27,0,0,20.33,2,0,0,0,0,482.46,0.61,0,8.62,0,0.15,4.12,0.01,0,1,0,0,0,4.09,0,6.37,0,27.24,0,0,0,0,-5.32,0,0,22.59,0,2.23,0,1.04,0,-0.25,0,0.46,0,1.21,0,2.08,8.35,0,0.07,0,1.79,0.01,0,0.08,0.25,12.51,0,0,0,0,0,0,1.12,3.73,0,2.35,0,2.3,0,2.35,0,-506.86,0,5.15,0.28,0,147.57,0,4.75,0,1,0.63,0.07,-2.44,0.57,3.71,2.97,0,-0.08,0,0.53,14.18,0,2.27,5,285715.79,0,3328.52,0,0,0.07,0,0,0,490.28,11.54,0,-0.29,0,-0.01,0,0.77,0.11,0,0.89,0.83,25.18,0,0,0,20.41,0,0,0,0,0,0,0,0,432.75,0,0.56,4,0,0.71,100.09,0.88,0,0,0.24,0,30.14,4.75,10.25,0,0,0,0,0,0.09,0.33,0,7.96,245.1,0,0,0,0,980.08,0,3.46,0,0.49,0,3.75,1.4,0,0,0.66,0.44,0.17,3.12,0.18,0,18,26,1.81,1.13,4.75,1.06,0,0,0,0.27,0,0,0,1.93,2.5,2.61,1.69,14.06,2,0.7,0,0.41,0.55,-16.57,0.71,0.42,0,0,0.44,0,0,0,0.94,2.62,0.27,-0.42,0,0,5,0.65,0,0.01,0,0,0,0,0,0,4.05,0,605.73,13.11,0.07,1.9,3.56,4756.22,0,0.29,-0.3,0,0,2.7,0,0.52,0,0.65,1.28,0,84.57,7.73,0,37.56,0,0,0,0,3.09,0,0,0,0,7,0.29,1,7.35,0,0,0,0,3130.5,1.88,0,0,5.61,26.17,-0.54,0,0,4.4,0,9.36,0,0,0,0.94,1,3.89,1.01,0,0.01,0,16.58,0,0,3.73,0,0,86.4,3165.23,21.64,0,0,0.4,4.22,3.3,2.96,6.3,0,0,0,74.22,5.12,1,6.15,0,0.14,0,0.23,2.48,11.03,82.96,0.01,0,0.58,0,0,1.2,0,0.02,3.25,0.1,0,0,0.63,0,0,0,0.44,26.52,39.24,5.12,0,3.53,5.9,0.34,173.76,0.81,0,0,0,0,30.6,1309.52,0,0,0,7.42,0,0.74,0,2.87,0,4.75,5.09,2.7,0,0,0,0.72,0.8,0,0,0.35,2.59,0,0,0.57,14.18,0,0,4.75,0,0,0,2.31,1.79,3.16,0,0.81,0.66,0,8.18,0,8.8,0,-0.09,-0.96,0,0,0,3.5,0,9.97,0,6307.69,0,0,472.43,0.44,5,0,0,0,0,4,0.13,0.57,0.09,6.72,0.53,0.27,0,1,0.4,0,0,0,30.58,0,17.25,0.44,0,0,10.25,0.94,0.54,0,0.54,0,0,0,14.18,6.06,15.69,0,0.56,4,2.14,0,0,0,1.77,0.4,1.18,5.21,0.7,7.08,11.25,0.29,1,0,0.83,0.37,3.25,0,0,-0.12,4.06,0,31.27,1.18,3.13,1.92,0,0,8.15,0.01,0,0,17.35,0.7,0,10.16,1.95,0,0,0.25,0,0,0.33,-0.04,2.41,5.68,0,2.05,0,0,0,2.34,2.39,0,2.29,146.32,-0.09,684.98,0,1.24,0.17,0,0.5,0,0,7.4,0,0,0,18.18,27.24,0,-0.44,0,26.14,0,0,2.6,2.05,0.6,0.94,0,0,0,0,2.15,0,3.15,0,1033.7,0,0.48,0,-0.05,3.46,0,19.36,0,0.52,1.89,0,0,3.89,0.52,0.42,0.18,1.45,3.13,0.07,0,7,17.7,13.57,13.11,1,0,0,0,0,2.56,4.75,-26.65,22.47,0.81,2.71,0,1,2.49,92.04,0.49,0.27,0.4,0.51,0,0,3.1,0,0,0.44,59.67,0,48.25,7.33,0,0.52,7.67,0,0.45,0,10.43,0,0,0,0,0,0.56,0,0,0,8.03,1.38,17.07,26.14,0,0.53,1.61,4.47,0,0.04,-0.37,0,-0.06,-0.09,0.24,7.7,8,0,31.93,472.4,0,0,4869.67,0.7,18,0.94,0,5.59,0,0.43,0,0,0,0,0,0,0,0,0,1.79,0,0.41,0,0,5.15,1,-0.14,0.11,-12.38,-1.96,1,0,2.04,0.34,4.37,0,0,0.18,1.49,1.29,0.25,0.64,11.89,1.63,0.21,2.66,-0.36,0,2000010.53,0.51,0,0,11.87,0,0,0.37,0,0,0,0,0,0,0,-653.74,0,0.01,0,0,0,0,1.58,1.62,0,857.93,0,-1.75,0,0,6.03,1.76,0,0,0,5.18,-1.56,2.44,47.17,0,18.22,0.46,1058.77,0,0,0,1.94,1.49,0,0.61,0.31,0,0.34,0,0.12,1.87,0,0,0.55,-1.88,6.74,0,5239.8,0.49,2.47,0,0.87,0,0,0,0,0,0,-2.52,0.09,0,19,0,25.97,0,489.94,0,4.05,5.7,19.28,39,0,0,0,3.08,0,0,-0.37,-0.42,3.96,0,0.08,0.7,0.02,0,0,3.73,0.29,0,0,4.08,4,-0.11,0,5.28,-0.05,0,0.93,0.55,0,0,21.64,0,0.06,0.04,0,0,0,2,1.98,6.01,0,-0.06,0,0.83,1.3,4.2,0,0,3.33,0,0,0,28.65,1.24,2.46,3.05,-26.89,0.18,0,0,2.25,0,0.72,1.29,0,0,120.93,-0.46,0,17,0,0,3.35,631.91,0.81,0,0,2.84,0.56,0,0,0.14,0.65,0.05,79.81,0,1.21,1.28,0,7.43,0.01,0,0,327.21,133.15,7.92,0,0.7,1.38,0,0.56,0,0,2.33,0,0.94,0.7,314.84,0,0,0,-95.75,0,0,1.31,0,0,0,16.58,0,0,1.48,-564.7,0.44,0,0,0.2,1.06,2.64,916.7,18.83,31.88,0,0,393.17,290.35,1,0,0.78,0,2.39,0,0,-0.03,0,0,4.37,13.16,0.2,0.74,0,0.76,10.25,0,0,17.36,0,1.2,18.66,3.54,13.11,2.25,0,0.77,0,0,0,1.1,0,0,31.41,0,86,9.79,0,0,0,0.97,1.5,0,0,31.08,0,0,0,13.11,3.34,6,364.1,278.24,6.65,0.11,0,238.84,1.26,0,14.08,1.25,0.19,0,0,0,13.57,13.04,-45.42,3,0.15,0,0.57,10.25,3.81,0,56.45,0,0,0,39.68,0.72,0,158.78,0.17,1.39,0,0,93.51,1.54,0,5.77,0,0.23,0.57,0.04,-13,0,42.44,0,-8.47,0,0.17,0,1,1,0.21,0,0,0,31.67,0,4.74,0,22.71,6.6,0,0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-UMLKV0213,L,FURFURAL,C5H402,Miscellaneous - Doesn't fit in other categories,Cyclic Ethers,98-01-1,7362,C1=COC(=C1)C=O,1.1596,0,1.75,0.31,-7.91,-3.02,0,1.53,0,0,0,0.28,0,74.22,0,0,-0.22,0,0,0,0,0.06,0,0.26,0.53,0,0,0.2,0.28,-1.7,0.32,0,0,0,0.14,0.91,0,0,0,19.12,-4.82,72.19,-0.08,336.64,4,0,0,0,0.1,1.02,0,0,0,0,1.62,14.35,0.59,0,0.71,0,47.25,9,0,0,2,0,3.09,1.59,45.75,0,0,0,21.05,0.54,0,2.39,0,0,0,0,0.72,0.68,0.65,1.25,0,0,1.1,0,0,-4.79,-0.16,0,2.44,144.83,0,0,0,0,0,0,26.34,0,0,0,0.25,15.72,38.05,0,1.29,97.79,0,0,0,0,6.54,0,0.38,0,9.54,0,3.31,0.03,8.2,0,0,278.29,0,2.56,8.02,0,1,0,0,0,4,0,0,-0.48,0.25,3.46,0,0,-8.13,8.73,0.22,-2.52,3,0.13,7,1.03,-114.93,0,0,0,6.26,0,5,0,0.74,0.28,0,243.15,0,0,0.49,5.11,-2.16,0,0,44,5.99,9.87,0,0,1.45,0.12,1.21,0.11,0,0.68,0,0,0,0.45,0,163.8,91.28,0,0.12,4,-0.04,0,0,0,0,-9.74,0,0,0,0.28,0,0,1,0.1,0,0.6,0.01,0,0,0,-0.53,0,-0.01,8,143.61,0,1.9,18.73,0,8.75,0.5,0,0.12,0,4.71,0.01,0,0,0,36.94,0,0,0,2.46,9.77,0,-0.15,0.05,0.14,7.78,0,17.95,0,0,1.33,0,2.29,6.75,0,24.79,1.79,2,0.34,0.12,27.12,1.35,0.22,13.89,0,1.46,0,0.65,0,42.66,0,3.46,2.59,0,0,-155.76,3,1.06,0,0,71.45,0,0,0.16,0,5.11,0,0.51,0,157.52,0,30.93,50.1,0,0.1,1.38,1.5,0,0.02,0,0.94,0,1.92,0,0,0,0,0,0,0,740.2,38.05,578.71,0.49,24.26,0,0,0,0,0,0,0,0,2.34,0.89,13.57,1.96,0.02,8.25,0,0,0,0.03,0,0,7.56,0,0,14.36,2.83,0,0,0,0,309.31,1.22,0.12,4.21,0,0,3.49,0.03,0,0,0,0,0,1.7,0,5.28,0,24.78,0,0,0,0,-3.48,0,0,25.84,0,1.86,0.2,1.12,0,0.04,0,0.4,0,2.01,0,2.4,3.11,0,0.1,0,1.94,0.01,0,0.11,0.5,13.59,0,0,0,0.1,0,0,0.42,2.62,0,5.38,0,1.13,0,5.38,0,-102.83,0,5.22,0.26,0,234.84,0,1.99,0,2,0.49,0.1,-0.06,0,3.85,3.28,0,0.03,0,0,12.65,0,1.44,4,3.39,0,0,0,0,0.09,4.61,0,0,0,30.2,0,-0.02,0,-0.05,0,0.72,0.31,-0.01,0.97,0.8,11.32,0,0,1,14.88,0,0,0,0,0,0,0,0,247.51,0,0,9,0,0.61,96.02,0.68,0,0,0.2,0,26.26,1.84,14.39,0,0,0,0,0,0.81,0.14,0,8.44,34.29,0,0,0,0,859.72,0,5.98,0,0.4,0,2.71,6.53,0,0,0.59,2.18,0,3.01,0.1,0,0,30,1.63,0.92,2.02,0.88,0,0,0,0.6,0,0.57,0,0,2.88,2.19,0.8,15.06,2,1.2,0,0.12,0.07,5.79,0,0.14,0,0,0.16,0,0,0,0,4.5,0.39,-0.8,0,0,0,0.91,0,-0.12,0,0,0,0,0,0,1.76,0,398.02,9.23,0.1,0.65,3.72,2362.78,0,0.22,-0.38,0,0,2.35,0,0,0,0.56,0,0,61.8,8.09,0,0,0,0,0,0,2.89,0,0,0.04,0,1,-0.02,1,8.56,0,0,0,0,2674.7,2.55,4.61,0,2.36,31.02,-0.77,0,0,2.09,2.94,1.07,0,0,0,1.99,2,4.17,0.54,0,0.01,0,15.99,0,0,2.62,0,0,220.65,1744.54,19.14,0,0,0,1.17,3.43,0,6.58,0.02,0,0,69.17,4.01,0,3.06,0,0.04,0,0.09,2.52,3.35,71.93,0.01,0,0.21,1,0,1.15,0,0.06,2.77,-0.1,0,0,1.22,0,0,0.11,0.44,33.14,42.52,3.07,2.56,3.65,3.51,1.06,0,0.76,0,0,0,0,41.89,1450.61,0,0,0,7.99,0,0.52,0,2.91,0,1.92,3.17,0,0,0,0,0,0.4,0,0,-0.38,4.69,0,0,0.43,12.65,0,0,2.02,0,0,0,2.34,2.81,3.18,0,0.92,0.56,0,3.83,0,9.52,0,-0.06,-2.16,0,0,0,2.02,0.02,7.51,0,2436.51,0,0,-74.45,0,1,0,0,0,0.57,0,0.06,2.19,-0.18,0,0,0,0,5,0,0,0,0.1,41.93,0,30.2,0.27,0,0,9.77,1.42,0.38,0,0.78,0,0,0,22.88,5.18,21.49,0,0.57,4,2.7,0,0,0,0.4,0.8,1.36,3.35,0.95,7.94,-8.27,1.67,7,0,0.14,1.08,2.77,0,0,-0.18,4.69,1,40.32,1.12,3.43,2.16,0,0,3.85,0.02,0,0,8.17,0.66,0,2.22,3.37,0,0,0.5,0,0,0.14,-0.07,2.14,0,0,0,0,0,0,1.53,2.61,0,0,82.59,-0.3,961.99,0,1.79,0.23,0,0.22,0,0,5.54,0,0,0,0,0,0,0.86,0,18.31,0,0,1.39,5,1.14,0.68,1,0,0,0,1.29,0,1.21,0,0,0,0.45,0,-0.02,0,0,13.07,0,1.03,0,0,0,3.54,0.49,0.43,0,1.19,3.43,-0.23,0,5.14,11.15,11.99,9.23,0,0,0,0,0,2.71,1.76,-79.16,14.99,0.92,2.01,0,1.21,0,147.42,0.55,0.43,0.03,0,0,0,2.87,0,0,0,112.48,0,45.58,8.3,0,0,18.94,0,0.1,0,2.65,0,2,-0.06,0,0,0,0,0,0,8.76,1.33,26.3,18.31,0,0,1.48,5.76,0,0.01,0.83,0,0,0.2,-0.13,7.51,0,0,8.56,300.27,0,0,3757.43,0.91,11,0.44,0,0,0,0.98,0,0,0.06,0,0,0,0,0,0,3.09,0,0.17,0,0,2.1,0,-0.27,0,-23.72,0.79,2,0,1.76,0,5.99,0,0,0,1.51,0.02,0.5,0.47,11.99,0,0.23,2.53,-0.17,0,35.74,0.63,0,0,15.72,0,0,0,0,0,0,0,0,0,0,132.76,0,-0.01,0,0,0,0,1.17,0,0,965.53,0,0.25,0,0,6.46,1.52,0,0,4.44,3.17,-0.66,6.32,49.5,0,8.71,0.61,1201.98,0,-0.01,0,0.76,0.91,0,0.32,0,0,0.29,0,-0.39,1.63,0,0,0.11,-1.65,4.5,0.11,2409.65,0.5,0,0,0.7,0,0,0,0,-0.01,0,1.19,-0.22,0,11,0,17.97,0,516.21,0.78,6.54,5.01,2.35,48.3,0,0,0,1.96,0,0,-0.25,0.39,1.5,0,1.86,0.86,0,0.08,0,2.62,5.78,0,0,2.48,4,-0.08,0,9.78,-0.03,0,1.01,0,0,0,33.16,0,0.15,0,0,0,0,1,1.41,7.02,0,-0.22,0,0,0.98,7.64,0,0,3.17,0,0,0,19.63,0,2.13,3.2,1.79,0.35,0,0,4.32,0,1.1,0.85,4,0,0,-0.45,0,8,0,0,3.7,682.13,0,0,0,-7.88,0.95,0,0,0.2,1,0.43,84.03,0,0.63,0.18,0,2.98,-0.21,0,0,0,88.73,2.58,0,1,0,0,1.17,0,0,1.33,0,0.59,0.61,370.12,0,0,0,-38.29,0,0,0.9,0,0,0,15.72,0,0,1.5,7.16,0.67,0,0,0,1.61,0,501.33,27.28,36.18,0,0,9.62,123.02,0,0,0.92,0,2.61,0,0,-0.07,0,0,5.98,9.54,0,2.15,0,0.95,9.77,0,0,8.2,0,1.21,11.44,3.63,9.23,2.24,0,0.71,0,0,0,1.02,0,0,16.76,0,45,0,0,0,0,0.78,0.42,0,0,0,0.01,2.4,0,9.23,3.1,1.19,536.21,259.3,7.22,0.42,0,131.95,1.22,0,7.25,0.8,0.25,0,0,0,11.99,5.88,13.06,0,0.29,0,0.56,9.77,3.81,0,36.05,0,0,0,90.66,0.64,0,150.6,-0.51,1.35,0,2.63,195.3,0.66,0,2.83,0,-0.18,1.62,0.02,-6.86,0,36.29,0,-26.4,0,0.35,0,1,3,0.42,0,0,0,17.25,0,4.46,0,17.01,2.58,0,0,0,2.37,4.25,38.05,0,0,1.43,24.59,1.35,16.44,0.72,0,5.11,0,0,5.49,1.56,0,0,3.39,3.29,1.03,2.53,0,0,0,0,0,0,15.06,0.81,1,0,2.48,43,0,11.32,2.69,0,0,4.18,1.03,0,0,0.43,0,2.62,3,0,-0.28,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+UMLKV0150,V,N-DECYLBENZENE,C16H26,Aromatic (single 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+UMLKV0153,V,STYRENE,C8H8,Aromatic (single ring) with attached olefin side chain,Aromatics,100-42-5,7501,C=CC1=CC=CC=C1,0.6643,0,0.88,0.28,-2.87,0,0,0.4,0,0,0,0.28,0,0,0,0,-0.17,0.25,0,0,0,0.05,0,0.24,0.49,0,0,0.2,0.28,-1.85,0.32,0,0,0,0,2.47,0,0,0,18.6,-5.47,75.04,-0.06,322.28,7,0,0,0,0.77,2.15,60.53,0,0,0,1.91,18.6,0.43,0,0.71,0,83.49,10,1,13.44,0,0,3.25,0.27,62.62,0,0.03,0,9.22,0.31,0,3.46,0,0,0,0,0.94,0.25,0.92,1.76,0,3.63,1.09,0,0,-8.2,0,0,2.67,106.04,0,0,0,5.18,0,0,22.18,0,0,0,0.62,17.5,50,0,0.52,94.12,0.88,0,0,0,8.02,0,1.17,0,12.4,0,3.79,-0.25,7.14,0,0,269.13,0,4.51,8.3,0,1,0,6.71,0,6,0,0,0.06,-0.02,3.13,0.7,0,-1.63,6.5,0,-1.85,4,0.15,8,0.94,-168.85,0,0,0,0,0,8,0,0.38,0.28,0,227.3,0,0,1.11,7.14,0,0.03,0,60,13.55,9.78,0,0,1.41,0.42,1.71,0.42,0,0.64,0,0,0,0.38,0,157.78,114.07,0,-0.1,1.88,0,0,0,0,0,-9.38,0,0,56.28,0.28,0,0,0.78,0.55,6.5444E-319,0.52,0.02,0,0,0,-0.34,0,0,12,139.96,0,11.62,25.09,0,10,0.4,0,0.86,0,5.36,0.01,0,0,0,108.41,0,0,0,3.73,0,172.99,-0.15,0.06,3.67,1.35,0,25.09,0.45,0,0.49,0,4.56,10.44,0,28,2.34,1,0.39,0.85,39.88,0.72,0,6.5,0,1.25,0,0.63,0.06,21.36,0,3.5,3.75,0,0,-225.13,6,1.51,0,0,169.7,0,0,0.13,0,5.82,0,1.02,0,171.96,0,5.75,25.85,8.86,0.1,1.51,1.83,0,-0.02,0,0.92,0,2.61,0,0,0,0,0,0,0,2831.12,50,555.4,0.9,41.13,0,0,0,0,0,0,1.300423E-317,0,3.11,1,22.03,15.25,0.12,7.26,0,0,0,0.81,0,0,11.19,0,0,18.6,3.97,0,0,0,0,418.43,1.17,0.08,9.08,0,0.02,5.48,0.1,0,0,0,0,0,4.22,0,13.55,0,25.09,1,0,0,0.01,0,0,0,25.9,0,2.43,0.35,1.38,0,0.25,0.5,0.33,0,1.17,0,2.56,6.3,0,0.1,1,1.96,0.01,0,0.72,0,15.69,0,1,1,0.07,0,0,1.04,3.14,0,0,0,1.61,0,0,0.45,-90.8,62.17,4.85,0.13,2.73,227.04,0,3.08,0,0,0.77,0.1,-0.75,0.91,3.97,2.28,0,0,0,0,16.43,31.08,2.11,4,5.6,0,1383.96,0,0,0.1,0,0,6.71,112.56,18.26,0,-0.1,0,-0.04,0,0.71,0.3,0,1.09,0.77,5.7,0,0,1,18.6,0,0,0,0,0,0,0,0,325.75,0,0.02,10,0,0.6,104.06,0.87,0,0,0.49,0,35.47,3.08,0,0,0,0,0,0,0.43,0.13,0,8.56,249.25,0,0,0,0,1209.66,0,2.31,0,0.38,0,3.14,2.33,0,0,0.57,0.48,0.06,3.12,0.1,0,12,34,1.9,0.93,3.08,0.98,0,0,0.7,0.61,0,0.45,0,4.28,2.08,2.5,1.33,12.4,3,1.05,0,0.27,0.1,0.74,0.01,0.13,0,0,0.16,0,0,0,0,3.13,0.23,-1.01,0,0,2,0.81,0,-0.02,0,0,0.7,0,0,0,2.99,0,484.26,12.4,0.1,1.15,3.76,4986.91,0,0.23,-0.21,0,0,2.8,0,0.12,0,0.56,0.88,0,98.81,6.95,0,40.42,0,0,0,0,3.15,0,0,0,0,2,-0.02,0.67,8.38,7.944655E-318,0,0,1.02,3636.81,1.53,0,0,3.14,30.58,-0.01,0,0,2.62,4.04,-7.57,0,0,0,0.94,0,4.29,0.93,0,0.01,0,23.43,0,0,3.14,0,0,112.74,2493.7,24.54,0,0,0,6.48,3.56,0.04,6.8,0.08,0,0,64.67,3.3,1.5,4.93,0,0.06,0,-0.18,2.39,1.85,77.27,0.01,0,0.39,0,0,1.09,0,0.04,0.63,-0.25,0,0,1.17,0,0,0.07,0.44,28.53,33.81,4.45,3.37,3.77,5.16,0.4,366.79,0.74,0,0,0,0,108.41,1468.89,0,0,0,8.07,0,0.58,0,1.15,0,3.08,4.42,1.41,30.27,0,0,0,0.76,0,0,1.92,2.34,0,0,1,16.43,112.56,0,3.08,0,0,0,2.56,0.36,3.81,0,0.7,0.56,0,8.1,0,9.59,0,-0.09,0,0,0,0,2.83,0.01,10.17,0,4447.03,0,0,-337.69,0.7,1,0,0,0,0.45,0,0.03,0.48,-0.19,6.87,0,0,0,8,0,0,0,0.09,108.41,0,22.76,0.33,369.84,0,0,1.6,0.51,0,0.45,0,0,0,31.31,13.55,9.47,0,0.51,7,3.54,1,0,0,1.73,0.05,1.37,4.07,0.57,7.07,-14.07,3.63,8,0,0.13,0.85,0.63,0,0,0,3.14,0,108.41,1.09,3.93,1.84,0,0,8.33,0,0,0,15.27,1.04,0,3.04,3.66,0,0,0,0,0,0.18,-0.01,2.68,30.35,0,0.03,0,0,0,2.48,3.75,0,0.88,119.08,-0.23,934.91,0,0.76,0.16,0,0.19,0,0,7.3,6.72,0,2,7.57,14.07,0,0.06,0,25.09,0,0,2.14,2.24,-0.19,1.38,0,0,0,0,1.68,0,3.48,0,1018.63,0,0.5,0,-0.24,0.5,0,19.41,0,1.17,0.5,2,0,3.14,0.49,0.43,0.03,1.03,3.93,-0.17,0.45,6.13,14.9,12.4,12.4,0,0,0,0,0,2.83,3.08,-60.98,21.87,0.7,2.67,0,1.72,4.09,107.5,0.52,0.25,0.52,0.08,0,0,3.16,0,0,0.73,72.64,0,56.28,7.13,0,0.08,13.14,0,0.17,0,6.91,0,4,0,0,0,0.25,0,0,0,8.83,0.49,0,25.09,0,0,1.81,13.55,0,0.01,0.06,0.89,-0.03,0.01,-0.04,7.44,5.56,0,27.74,475.37,0,0.06,5449.05,0.72,16,0.96,0,5.89,0,0.02,0.7,0,0.05,0,0,1240.74,0,0,0,3.37,0,0.32,0,0,4.44,0,0,0.15,-8.22,0.25,0,0,1.96,0.02,13.55,0,0,0,1.45,0.88,0,0.2,11.85,0,0.25,3.75,-0.1,0,52.85,0.56,0,1.37,22,0,0,0.06,0,0,0,0,0,0,0,56.28,0.01,0,0,0,0,0,0.94,2.98,0,801.16,0,2,0.82,0,6.56,1.93,0,0,0,4.6,-1.39,4.58,50,0,16.37,0.5,1250.97,0,0,0,1.51,0.94,0,0.31,0.05,0,0.23,0,-0.25,1.94,0,0,0.13,-1.85,6.54,0.11,3469.78,0.48,1.31,0,0.63,0,0,0,0,0,0,0,-0.17,0,16,0,25.09,0,470.8,0.45,7.83,4.23,14.16,36.99,0,0,0,3,0,0,-0.13,0.03,6.11,0,0.08,0.53,0,0.34,0,3.14,16.67,0,0,3.23,5,0,0,6.21,0,0,0.93,0.09,0,0,44.11,0,0.01,0,0,0,3.63,1,0.88,8,6.28E-320,-0.17,0,0,1.16,2.74,0.7,0,4,0,0,0.01,31.22,0,2.69,3.1,1.78,0.37,0,0,2.69,0,1.02,1.03,6,0,54.95,0,0,12,0,0,4.41,633.23,0.25,0,0,-5.04,0.59,0,0,0.23,0.88,0.09,43.78,0,1.21,1.72,0,1.5,-0.17,0,0,60.53,117.27,1.57,0,0.78,0.36,0,1.17,0.88,0,1,0,0.59,0.42,358.6,1,0.98,0,0,0,0,1.03,0,0,6.82,17,0,0,1.38,30.27,0.35,0,3.63,0.25,0.09,1.46,900.51,12.87,30.27,0,0,-181.6,206.98,0,0,1.33,0,3.75,184.92,0,0,3.22,0,13.55,12.4,0.01,2.36,0,1.16,0,0,0,14.94,0,1.23,15.55,3.78,12.4,2.25,0,0.7,0,0,0,1.08,0,0.14,29.9,0,53.67,2.73,0,0,0,0.76,0.88,1.421526E-318,0,62.45,0.02,0,0,12.4,3.31,1.8,534.28,348.85,7.31,0.04,0,174.23,1.28,0,8.75,1.1,0.09,0,0,0,12.4,10.75,0,0,0.28,0,0.52,0,4,0,36.49,0,0,1,61.2,0.61,0,144.57,-0.07,1.22,0,2.7,134.92,0.71,0,4.37,0,-0.25,1.22,0.02,-3.13,0,108.41,0,-21.27,0,0,0,0,4,0.15,0,0,0,29.8,0,3.74,0,25.87,5.23,0,0,0,5.31,4,56,0,0,1.45,18.6,1.26,16,0.71,0,6.61,0,0,9.42,1.97,0,0,4.78,3.9,1.96,4.03,0,0,0,0,0,0,12.4,1.19,1,0.34,0.96,64,0,15.04,3.12,0,0,1.83,6.96,0,0,0.98,0,3.75,4,0,0.01,0,0,-0.1,0,11.02,0,25.09,0,11.86,1162.24,0,1.25,670.81,0,0,0,0,2,0,1,0,0.25,0,0,0,40.01,118.23,0,0,0.59,-0.05,0,0,0.01,0,0,0,0.12,0,0,0,0.23,0.01,0.5,61,0,0.1,0,68,0,0,0,-0.25,0,12.4,0.25,0,0.01,0,0,-5.82,0,3.77,0,0.26,75.75,166.54,0,0,8.91674E-318,1.04,8.11,45.08,2.94,0.94,3.85,0,0,0,-2.05,0,3.55,0.23,0,9,0,0,0,0,0,0,0,0.97,0,-0.2,0,1.24,4.88,0.44,-1.85,0,32.85,113.12,3.29,3.46,0,1.85,0,2.98,0,0,1590.08,0,0,0,108.41,12.4,1.17,0,1,1.28,1.38,4306.03,0,0.06,0,0,0.73,0,1.17,0.82,-0.01,0,0,0.29,0.63,6.21,0,0.16,0,0.25,17.41,-1.32,1,3.17,0,0,1.22,0,127.37,0,7.48,1.25,1.4,24.28,7.73,0,0,0.5,0,0.1,0.75,0,-0.05,0,1.62,0.01,0,0,1.86,3.24,0,-4.1,3.13,0.16,132.42,0,0.89,208.56,-0.02,3.15,0,0,0,3.75,0,0.25,1.03,0,44.43,14.57,0,0,589.51,7.33,0,0,0,0,1.71,0,-1.79,8.3,0,0,1.43,0,1.03,1.35,221.49,14.57,0,0.49,6.29,14.94,0,5.34,0,2.3,2239.34,0,3178.1,0,0,0,8.75,0,16.35,0.03,0,25.09,0.96,0.2,0.02,0.1,0,0,4.78,0.65,0,3.63,0.07,0,0.3,0.82,0,2.05442E-318,1.73,0,1,1.02,25.09,0,0,0.11,2.12,0.69,5.04,1.95,4.4,-0.02,6.22,0,1.6,0,0,0,0,4.31,0.03,0,1.17,1.03,0.47,-1.85,16.67,0,0,0,0,0,0.02,0,0,0,0,1.32,0,0,0,1,0,0.82,1,0,0.55,0.3,41.4,0.72,9.14,0.08,0,0,0.01,0.79,0,2.86,0.56,0,0,0.11,0,0,0.07,0,0,0.07,0,0.74,0,5.8,0,0,0,0,0,0,-1.51,0,0.97,2.03,0.38,4.01,0,3786.73,0.16,93.53,-0.1,23.76,32,25.09,0,1.37,8,0,0,0,0,0,1.25,0,499.63,147.46,0.73,3.77,0,1.36,0,-1.85,0,0.08,0,0,24.49,0,0.23,0.18,25.09,0,0,0.26,-0.14,0,0,3.82,1.18,2.65,0,0,0,620.5,0.25,0.03,25.09,0,0,0.01,0,0,0,0,0,0,0,44.8,0,0,1.83,31.31,0,0,0,0.71,4.67,-1.73,153.35,3.31,0,4.03,2.02,0,0,0,0,0.94,0,3.56,2.46,2.91,78.19,0,6,0.06,0,0,0,0,-0.17,18.6,0.94,0.01,0.06,0,26.1,0.06,167.02,10,0,0,0,0,0.07,0.13,0,4.11,0.7,0,1.57,0.45,1.17,2.6,0,0,0.07,0.94,0,0,0,0,0.18,0.28,0,0,0,8,0.56,0,3.99,0.95,171.89,0.94,1.12,41.71,-121.07,0,0.6,0.59,0,3.29,552.5,1.09,12.15,1.11,1.17,2.89,14.66,155.86,0 +UMLKV0154,V,2-PROPENYLBENZENE,C9H10,Aromatic (single ring) with attached olefin side chain,Aromatics,300-57-2,9309,C=CCC1=CC=CC=C1,0.733,0,1.03,0.38,-4.69,0,0,0.05,0,0,0,0.21,0,0,0,0,-0.17,0.02,0,0,0,0.04,0,0.34,0.45,0,0,0.2,0.27,-1.47,0.33,0,0.71,0,0,1.98,0,0,0,26.72,-6.94,78.11,0,323.5,7,0,0,0,0.96,2.34,45.27,0,0,0,1.92,26.72,0.43,0,0.71,0,38.82,11,0.19,54.95,0,0,3.4,0.06,75.01,0.04,1.22,50.66,8,0.36,0,3.32,0,0,0,0,1,0.32,0.85,1.57,0,3.66,1.14,0,0,-0.88,0,0,2.74,147.5,0,0,0,14.66,0,0,21.98,0,0,0,1.03,16.44,72.71,0,0.4,117.04,1.03,0,0,0,9.46,0,1.33,0,17.29,0,4.24,-0.02,7.12,0,0,261,0,5.48,8.38,0,1,6.72,6.64,0,6,0,0,-0.1,-0.03,3.83,0.89,0,-2.22,6.21,0,-1.47,4,0.15,9,0.94,-275.64,0,0,0,0,0,9,0,0.53,0.21,0,216.97,0,0,1.31,10.8,0,0.06,0.04,81,5.71,10.19,184.92,0.89,1.55,0.87,1.77,0.79,0,0.62,0,0,0,0.32,0,160.47,135.05,0,-0.13,2.15,0,0,0,0,0,-9.52,0,0,10.52,0.74,0,2,0.9,1.03,0,0.55,0.02,0,0.71,0,-0.03,0,0,15,140.65,0.71,14.95,34.86,0,10,0.5,0,1.03,0,5.52,0.02,0,0,0,51.38,0,0,0,4.91,0,166.54,0.15,-0.1,5,1.91,0,34.86,0.42,0,0.53,0,5.48,4.31,0,32.45,2.45,1,0.49,1.04,44.64,2.2,0,6.62,0,1.61,0,0.64,0.03,25.96,0,3.83,3.55,0,0,-285.62,6,1.56,0,0.91,239.32,0,0,0.11,0,6.53,0,1.23,0,163.41,0,6.27,27.63,10.93,0.1,1.64,1.84,0,0.01,0,0.89,1.02,3.08,0,0,0,0,0.97,0,0,3850.32,67.96,544.06,1.1,48.82,0,0,0,0,0,0.22,0,0,3.92,0.24,34.64,26.4,0.19,7.23,0,0,0,0.98,0,0,12.99,0,0,26.72,4.45,0,0,0,0,585.64,0.95,0.13,12.83,0,1.07,5.32,0.2,0,1,0,0,0,6.24,0,5.71,0,34.86,0.19,0,0,0.01,0,0,0,27.4,0,2.65,0.49,1.33,0,0.11,0.38,0.41,0,0.74,0,2.64,10.75,0,0.2,1.5,1.97,0.02,0,0.93,0,17.7,0,0.19,0.19,0.07,0,0,1.08,3.87,0,0,0,1.98,1,0,0.42,-148.23,499.63,4.86,0.11,2.04,212.09,0,4.16,0,0,0.8,0.2,-1.23,1.12,4.08,3.07,0,0,0,0,21.58,62.45,3.53,5,3.92,0,2831.12,0.01,0,0.2,0,0,10.04,17.46,24.82,0,-0.13,2.45,-0.04,0,0.72,0.26,0,1.14,0.79,6.82,0,0,1,26.72,0,0,0,0,0,0,0,0,513.62,0,0.34,12,0,0.62,118.08,0.73,0,0,0.64,0,40.07,4.15,0,0,27.16,0,0,0,0.2,0.22,0,8.64,598.31,0,0,0,0,1416.49,0,4.2,0,0.44,0,3.87,2.42,0,0,0.58,1.32,-0.06,3.26,0.18,0,32,38,1.9,0.14,4.15,1.02,1.23,0,0.89,0.56,0,0.39,0,5.83,2.02,2.7,2.04,17.29,3,1.18,0,0.67,0.12,-1.43,0.66,0.11,0,0,0.6,0.32,0,0,0,2.9,0.22,-1.28,0,0,3,0.85,0,-0.03,0,0,0.89,0,0,0,4.72,0,573.47,17.29,0.2,1.93,3.76,6046.27,0,0.22,-0.21,0,0,2.83,0,1.47,0,0.56,0.67,0,128.17,7.04,0,39.08,0,0,0,0,3.29,0,0,0,0.9,3,-0.02,1,8.66,0,0,0,5.18,4122.49,2.27,0,0,4.44,32.51,-0.03,0,0,3.38,4.08,-0.57,0,0,0,0.52,0,4.39,0.96,0,0.02,0,21.16,0,0,3.87,1.07,0,119.06,2990.33,32.83,0,0,0.45,7.6,3.66,1.64,6.89,0.15,0,0,73.67,4.01,1.88,8.15,0,0.07,0,0.04,3.09,1.53,115.42,0.02,0,0.61,0,0,1.14,101.03,0.04,0.66,-0.02,3.35,0.01,0.95,0,0,0.06,0.44,27.73,34.23,5.26,3.5,3.77,6.31,0.35,548.64,0.76,0,0,3.22,0.23,51.38,1662.6,0,0,0,8.2,0,0.6,0,1.21,0,4.15,5.25,1.98,5.66,0,0,0.97,0.98,0,0,2.24,2.14,0,0,1.18,21.58,84.19,0,4.15,0,0,31.08,2.51,0.33,4.31,0,0.7,0.57,0,11.66,0,9.73,2,-0.05,-0.01,0,0,0,5.96,0.01,11.71,0,5709.27,0,0,-36.17,0.9,2,0,0,0,0.39,0,0.02,0.13,-0.22,6.95,0,0,0,8,0.45,0,0,0.08,51.38,0,24.82,0.34,1383.96,0,0,1.88,0.66,0,0.45,0,0,0,37.5,5.71,10.65,0,0.55,8,3.29,1,0,0,3.24,0.04,1.36,5.24,0.72,7.04,-1.06,3.66,6,0,0.22,0.06,0.66,0,0,0,3.87,0,51.38,1.14,4.43,2.38,0,0,11.92,0,0,0,23.72,1.22,0,3.21,3.71,0,0,0,0,0,0.2,-0.01,2.71,87.68,0,1.3,0,0,0,2.69,3.55,0,0.42,142.11,-0.23,1057.04,0,1.37,0.2,0,0.19,0,0,7.71,6.87,0.01,12,0.55,1.03,0,-0.1,0,34.86,0,0,4.33,1.97,-0.29,1.51,0,0,0,0,2.27,0,5.17,0,926.67,0,0.5,0,-0.15,0.33,0,22.51,0,0.95,0.08,4,0,3.87,0.49,0.43,0.24,1.08,4.43,-0.17,0.42,7.11,17.63,17.29,17.29,0,0,1394.4,0,0,2.94,4.15,-83.86,25.9,0.7,2.86,0,1.54,5.2,103.64,0.51,0.23,0.96,0.53,0,0,3.3,0,0,1.29,68.87,0,56.13,7.11,0,0.54,14.93,0,0.24,0,8.17,13.44,6,0,0,0,0.02,0,0,0,8.96,0.53,0,34.86,0,0,1.81,5.71,0,0.01,-0.1,5.56,-0.03,-0.03,0,7.48,15.25,0,38.21,633.04,0,0.09,6362.6,0.79,19,1.39,0.45,5.61,0,0,0.89,0,0.03,0,0,1148.14,0,0,0,3.33,0,0.38,0,0,6.81,0,0,-0.06,-11.03,-0.62,0,0,2.53,0.21,5.71,0,0,0.3,2.59,1.03,0,0.19,11.85,0,0.25,3.55,-0.13,0,74.39,0.77,0,0.26,16.44,0,62.17,0.39,0,0,0,0,0,0.59,0,-138.44,0,0,0,0,0,0,1,4.13,2.03,775.88,0,1,-0.03,0,6.67,1.94,0,0,0,5.38,-0.92,6.35,55.17,0,25.46,0.5,1419.45,0,0,0,1.81,1,0,0.28,0.34,0,0.33,0,-0.02,1.96,0,0,0.11,-1.47,7.59,0.14,4393.98,0.44,3.83,0,0.77,0,0.01,0.71,0,0,0,0,-0.17,0,19,0,34.86,0,470.73,0.44,8.33,4.57,18.55,62.76,0,0,0,3.25,0,0,-0.08,-0.04,7.05,0,0.23,0.68,0.09,0.45,0,3.87,17.19,0,0,5.21,6,0,0,5.62,-0.01,0,0.93,0.57,0,0,54.27,0,0.01,0,0,0,3.66,2,1.03,9,0,-0.17,0,0.11,1.25,2.53,0.89,0.87,4.5,0,0.9,0.02,36.24,0,2.73,3.08,-3.1,0.36,234.39,0,2.46,0,0.98,1.08,6,0,118.23,0,0,15,0,0,4.23,625.08,1.81,369.84,0,-5.12,0.59,0,0.71,0.16,0.9,0.56,48.03,0,1.61,1.18,0,0.98,-0.17,0,0,9.39,139.04,1.09,0,0.84,2.62,0,0.95,0.13,0,1.13,0,0.65,0.55,349.64,0.19,1.27,0,0,0,0,1.08,0,0,34.66,17.03,0,0,1.45,-74.45,0.5,0,3.66,0.02,0.11,4.09,1066.39,17.69,30.18,0,0,-19.45,263.54,1,0,1.21,0,3.55,172.99,0,0,3.37,0,5.71,17.29,0,2.34,0,1.12,0,0,0,23.24,0,1.37,18.44,3.78,17.29,2.23,0,0.71,0,0,0,1.07,0,0.25,44.37,0.44,67,0.42,0,0,0,0.9,1.03,0,0,93.53,0.02,0,0,17.29,3.45,2.38,498.78,425.48,7.43,0.09,0,216.96,1.42,0,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+UMLKV0155,V,DIPHENYLMETHANE,C13H12,Aromatic with multiple rings connected through other saturated carbon 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+UMLKV0159,V,2-METHYLNAPHTHALENE,C11H10,Aromatic with multiple condensed rings,Aromatics,91-57-6,7055,CC1=CC2=CC=CC=C2C=C1,1.8153,0,1.05,0.11,-2.54,1.24,0,0.04,0,0,0,0.26,0,0,0,0,0.02,-0.13,0,0,0,0.07,0,0.1,0.49,0,0,0.62,0.3,-3.14,0.3,0,0.69,0,0,2.19,0,0,0,30.39,1.15,89.58,-0.03,320.71,7,0,0,0,0.96,2.87,111.73,0,0,0,2,30.39,0.44,0,0.73,0,54.52,20,0.34,75.5,0,0,3.45,0.08,154.44,0.11,0.96,54.14,8.5,0.73,0,6.67,0,0.02,0,0,0.87,0.56,1.25,2.2,0,0,0.9,0,0,-7.67,0,0,3.01,129.07,0,0,0,14.98,0,0,22.8,0,0,0,0.59,22.84,80.73,0,0.35,114.45,1.05,0,0,0,12.97,0,1.32,0,20.94,0,4.41,-0.13,7.22,0,0,283.16,0,5.9,9.23,0,3,6.72,7.17,0,7,0,0,-0.08,-0.05,3.84,1.11,0,0.62,6.77,0,-3.14,5,0.56,11,0.94,-498.24,0,0,1,0,0,11,0,0.5,0.26,0,236.64,0,2.12,2.61,11.14,0,0.2,0.04,108,5.29,11.52,184.92,1.33,1.57,0.9,2.39,0.86,0,0.65,0,0,0,0.48,0,156.28,150.13,0,-0.2,1.86,0.01,0,0,0,0,1.32,0,1,18.89,0.77,0,3,0.88,1.09,0,0.54,0.08,0,1.04,0,-0.17,0,0,17,138.76,0.69,16.62,42.24,0,13.5,0.5,0,1.07,0,7.17,0.01,0,0,0,58.21,0,0,0,4.18,0,163.45,-0.1,-0.08,5.73,2.07,0,42.24,0,0,0.35,0,5.41,4.96,0,37.35,2.67,0,0.56,1.16,53.43,0.46,0,6.38,0,1.45,0,0.65,0.02,19.38,0,3.59,4.47,0,0,47.48,7,2.29,0,0.64,312.17,0,0,0.27,0,7.68,0,1.21,0,205.38,0,4.57,33.36,10.84,0.15,1.65,1.94,0,-0.01,0,1.07,1.02,3.82,0,0,0,0,0,0,0,4959.44,73.97,648.25,1.11,64.89,0,0,0,0,0,0.53,0,0,3.16,0.17,32.79,34.53,0.83,7.27,0,0,0,1.02,0,0,14.99,0,0,30.39,10.62,0,0,0,0,785.88,1.08,0.02,15.63,0,0.09,6.1,0.06,0,0,0,0,0,6.05,0,5.29,0,42.24,0.34,0,0,0.02,2.32,0,0,31.18,0,2.63,1.44,1.59,0,0.14,0.93,0.35,0,0.72,0,2.89,10.78,0,0.06,1.36,2.05,0.01,1,1.06,0,22.51,0,0.34,0.34,0.28,0,0,2.06,3.84,0,0,0,2.85,1,0,0,-267.94,676.53,5.2,0.12,5.05,245,0,5.14,0,0,1.04,0.06,-2.23,1.3,4.49,2.81,0,0.04,0,0,26.78,61.5,2.99,7,8.46,0,3105.57,0.21,0,0.06,0,0,9.77,-134.26,28.12,0,-0.2,4.5,0.01,0,0.73,0.26,0,0.9,0.78,2.11,0,0,2,30.39,0,0,2,0,0,0,0,0,611.04,0,0.34,25,0,0.63,142.08,0.83,0,0,2.71,0,47.59,5.14,0,0,33.22,0,0,0,0.49,0,0,9.44,793.04,0,0,0,0,2338.55,0,3.84,0.01,0.39,0,3.84,2.43,0,0,0.6,0.62,-0.17,3.36,0.03,0,32.67,56,1.99,0.16,5.14,1.22,1.5,0,1.11,0.62,0,0.42,0,8.13,1.91,2.7,2.41,20.94,3,0.97,0,0.78,0.33,-1.58,0.98,0.17,0,0,0.73,0.85,0,0,0,2.82,0.21,0.21,0,0,0,0.76,0,-0.01,0,0,1.11,0,0,0,5.47,1.6,634.16,20.94,0.06,2.36,3.89,9036.72,0,0.24,-0.21,0,0,3.06,0,0.39,0,0.59,0.87,0,178.15,7.04,0,43.47,0,0,0,0,3.37,0,0,0,1.1,0,0.05,1,9.55,0,0,0,5.05,4969.52,2.2,0,0,6.12,39.12,-0.04,0,0,4.87,4.98,-3.86,0.17,0,0,0.5,0,4.86,2.01,0,0.01,0,24.89,0,0,3.84,3.9,0,147.81,3243.91,39.18,0,0,0.39,11.16,4.04,1.01,7.58,0.43,0,0,91.44,3.43,1.72,7.97,0,0.05,0,-0.09,2.02,0.25,95.41,0.01,0,0.32,0,0,0.9,185.31,0.03,0.2,-0.13,3.58,0.01,1.08,0,0,0.07,1.11,28.89,36.7,6.23,5.04,3.89,7,0.33,638.25,0.76,0.08,0,5.52,0.28,58.21,2517.09,0,0,0,9.09,0,0.59,0,1.01,0,5.14,6.16,4.32,10.16,0,0,0,0.66,0,0,2.39,2.38,0,0,1.31,26.78,207.77,0,5.14,0,0,31.08,2.7,0.22,5.85,0,0.7,0.6,0,13.97,0,10.78,18,-0.03,-0.01,0,0,0,4.21,0,13.71,0,6495.98,0,0,-316,0.96,1,0,0,0,0.42,0,0.03,0.15,0.08,6.99,0,0,0,10,0.39,0,0,0.06,58.21,0,24.73,0.32,1906.91,0,0,3.11,0.45,0,0.44,0,0,0,77.22,5.29,9.82,0,0.54,14,4.4,3,0,0,2.59,0.07,1.36,5.6,0.64,7.09,-7.18,2.2,10,0,0.08,0.15,0.2,0,0,0.04,3.84,0,58.21,0.9,5.36,1.57,0,0,14.34,0,0,0,23.89,1.9,0,4.99,4.44,0,0,0,0,0,0.18,0,2.97,96.77,0,0.97,0,0,0,2.68,4.47,0,0.55,155.6,0.03,1530.38,0,0.95,0.14,0,0.44,0,0,8.15,6.86,0.01,15,-3.8,-7.07,0,-0.08,0,42.24,0,0,2.97,2.02,-0.07,1.57,0,0,0,0,2.53,0,5.02,0,1010.02,0,0.5,0,-0.14,1.31,0.98,26.03,0,1.08,-0.6,20,0,3.84,0.45,0.44,0.01,1.13,5.36,0.02,0,7.64,19.63,20.94,20.94,0,0,1490.27,0,1,3.22,5.14,-69.72,28.64,0.7,2.88,0,2.17,6.05,116.89,0.55,0.23,0.99,0.07,0,0,3.38,0,0,3.27,76.05,0,56.15,7.15,0,0.08,12.75,0,0.71,0,12.25,20.16,24,0.04,0,3.89,-0.13,0,0,0,9.93,0.35,0,42.24,0,0,1.92,5.29,0,0.02,-0.08,7.57,-0.05,-0.02,-0.03,7.41,18.15,0,55.04,680.69,0,0.08,8820.04,0.74,22,1.41,0.83,6.21,0,0.51,1.11,0,0.07,0,0,1242.48,0,0,0,3.95,0,0.38,0,0,7.82,0,0.06,-0.04,-6.63,-0.59,0,0,1.66,0.27,5.29,0,0,0.86,1.98,1.05,0,0.12,11.85,2.12,0.25,4.47,-0.2,0,76.76,0.76,0,0.46,18.41,0,93.25,0.04,0,0,0,0,0,1.25,0,-132.73,0,0,0,0,0,0,0.87,6.37,3.05,830.13,0,1.5,0.25,0,7.39,1.99,0,0,0,6.45,-0.66,4.89,62.11,0,25.72,0.55,1852.24,0,0,0,1.79,0.87,0,0.4,0.03,0,0.09,0,-0.13,2.03,0,0,0.09,-3.14,8.84,0.05,5186.55,0.48,2.51,0,0.61,0,0.02,0.69,0,0,0,1.25,0.02,0,21,0,42.24,0,461.95,0.44,14.04,4.41,19.27,49.48,0,0,0,3.39,0,0,-0.05,-0.04,10.73,0,0.24,0.59,0.83,0.92,0,3.84,18.88,0,0,4.69,6,0.04,0,5.9,0,0,0.93,0.08,0,0,93.6,0,0.01,0,0,0,0,0,1.05,34,0,0.02,0,0.09,2.16,2.4,1.11,2.95,5.5,0,1.1,0.01,44.6,0,2.98,3.15,-2.3,0.35,250.51,15,2.54,0,1.12,1.13,7,0,132.86,0.23,0,17,0,0,5.14,626.18,0.66,554.75,0,0.71,0.9,0,0.69,0.22,0.82,0.68,50.33,0,1.62,1.58,0,0.22,0.02,0,0,-72.2,161.66,0.23,0,0.8,0.99,0,1.08,0.22,0,1.03,0,1.95,0.43,382.37,0.34,1.2,0,51.05,0,0,1.13,0,0,36.13,22.1,0,0,1.25,-71.38,0.46,0,0,-0.13,0.12,2.76,1179.24,16.17,30.2,0,0,-169.93,317.5,0,0,1.71,0,4.47,173.36,0,0,5.28,0,5.29,20.94,-0.01,2.89,0,1.25,0,0,0,23.36,0,1.43,20.44,3.9,20.94,2.25,0,0.73,0,0,0,0.95,0,0.81,46.07,0.44,88.67,-3.26,0,0,0,0.72,1.05,0,0,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+UMLKV0163,V,INDENE,C9H8,Aromatic with attached unsaturated (but not aromatic) rings,Aromatics,95-13-6,7219,C1C=CC2=CC=CC=C12,1.3577,0,0.94,0.14,-3.18,1.21,0,0.3,1,0,0,0.34,0,0,0,0,-0.11,1.13,0,0,0,0.07,0,0.12,0.52,0,0,0.33,0.31,-3.69,0.29,0,0,0,0.12,1.71,0,0,0,20.79,-4.52,83.75,-0.06,320.8,6,0,0,0,0.76,2.07,0,0,0,0,1.88,20.79,0.44,0,0.64,0,81.85,17,0,0,0,0,3.3,0.2,110.32,0,0.04,0,8.3,0.29,0,4.41,0,0,0,0,0.84,0.1,1.15,2.09,0,0,1.01,0,0,-8.95,0,0,2.82,108.97,0,0,0,1.02,0,0,22.7,0,0,0,0.32,15.15,67.49,0,0.51,92.06,0.94,0,0,0,9.29,0,1.39,0,14.2,0,3.79,-0.23,7.16,0,0,286.28,0,4.11,8.91,0,3,0,0,0,6,0,0,0.06,-0.04,3.97,0,0,-1.06,6.83,0,-3.69,4,0.1,9,0.94,-350.54,0,0,1,6.58,0,9,0,0.58,0.34,0,238.84,0,0,1.78,7.03,0,0.15,0,70,15.63,10.6,0,0,1.58,0.7,1.7,0.62,0,0.66,0,0,0,0.53,0,157.17,121.61,0,-0.17,1.47,0.01,0,0,0,0,-6.21,0,0,0,0.57,0,0,0.97,0.88,0,0.54,0.09,0,0,0,-0.31,0,0,14,138.5,0,7.81,28.79,0,11,0.25,0,0.88,0,6.35,0,0,0,0,140.64,0,0,0,3.6,0,184.92,-0.22,0.06,3.24,1.74,0,28.79,0,0,0.38,0,4.6,9.09,0,30.32,2.45,0,0.49,0.89,43.59,0.76,0,6.34,0,1.32,0,0.61,0,21.45,0.01,3.97,4.45,0,0,-186.18,6,1.5,0,0,205.31,0,0,0.22,0,6.1,0,1.03,0,177.99,0,3.53,27.66,6.25,0.25,1.66,1.81,0,-0.02,0,0.97,0,3.21,0,0,0,0,1.12,0,0,3042.36,63.49,593.84,0.78,54.52,0,0,0,0,0,0,0,0,2.32,2.26,22.83,14.02,0.45,7.29,0,0,0,0.83,0,0,12.19,0,0,20.79,8.05,0,0,0,0,444.2,1.17,0.05,9.5,0,0.01,6.85,0.02,0,1,0,0,0,3,0,15.63,0,28.79,0,0,0,0,2.77,0,0,28.3,0,2.34,0.94,1.42,0,0.11,0,0.34,0,0.91,0,2.71,5.71,0,0.02,0,2.06,0,0,0.76,0,18.56,0,0,0,0.29,0,0,1.04,3.2,0,0,0,2.31,0,0,0,-188.51,0,5.24,0.14,0,245.75,0,4.88,0,0,0.89,0.02,-1.57,0.64,4.29,3.05,0,0.05,0,0,17.8,0,2.22,6,222224.96,0,924.59,0,0,0.02,0,0,0,315.49,27.79,0,-0.17,0,-0.03,0,0.64,0.26,0,1.01,0.7,3.56,0,0,2,20.79,0,0,0,0,0,0,0,0,312.89,0,0,21,0,0.49,116.06,0.75,0,0,1.41,0,38.12,4.88,0,0,0,0,0,0,0.03,0,0,9.23,118.11,0,0,0,0,1558.72,0,2.79,0,0.39,0,3.2,4.18,0,0,0.48,0.86,1.02,3.19,0.04,0,5,46,1.86,1.49,4.88,1.07,0,0,0,0.54,0,0.39,0,6.65,1.87,2.41,2.04,14.2,3,1.07,0,0.49,0.19,-0.38,0.01,0.1,0,0,0.41,0,0,0,0,2.74,0.22,-0.83,0,0,0,0.89,0,-0.02,0,0,0,0,0,0,3.14,0,512.75,14.2,0.02,1.94,3.87,6407.62,0,0.25,-0.2,0,0,2.89,0,0.07,0,0.48,0.35,0,134.59,6.92,0,41.97,0,0,0,0,3.21,0,0,0.06,0,0,-0.05,0.33,8.96,0,0,0,0,4060.32,2.37,0,0,4.41,34.52,-0.03,0,0,4.48,4.55,-6.83,0,0,0,0.71,0,4.67,0.93,0,0,0,19.49,0,0,3.2,0,0,121.36,2620.49,25.82,0,0,0.45,4.74,3.85,0.07,7.31,0.29,0,0,74.67,2.32,1,4.57,0,0.06,0,-0.19,1.45,8.52,100.53,0,0,0.19,0,0,1.01,0,0.03,0.2,-0.23,0,0,1.17,0,0,0.07,0.89,29.67,36.23,3.88,4.49,3.88,4.91,0.42,194.18,0.67,0,0,4.86,0,140.64,2070.16,0,0,0,8.87,0,0.57,0,1.04,0,4.88,3.84,1.65,0,0,0,1.12,0.47,0,0,1.8,2.13,0,0,1.1,17.8,0,0,4.88,0,0,0,2.73,0.21,4.69,0,0.7,0.48,0,8.45,0,10.56,11,0,-0.01,0,0,0,1.95,0.01,11.17,0,5466.23,0,0,-368.46,0.44,0,0,0,0,0.39,0,0.04,0.38,-0.17,6.72,0,0,0,8,0.45,0,0,0.06,140.64,0,27.79,0.32,0,0,0,2.69,0.32,0,0.45,0,0,0,55.16,15.63,7.75,0,0.54,9,3.96,2,0,0,1.12,0.04,1.36,3.85,0.75,7.08,-12.71,2.2,8,0,0,0.48,0.2,0,0,0.05,3.2,1,140.64,1.01,4.47,1.13,0,0,8.68,0,0,0,15.53,1.69,0,13.06,4.19,0,0,0,0,0,0.18,0,2.79,6.35,0,0.05,0,0,0,2.38,4.45,0,0.12,125.83,-0.15,1191.6,0,0.51,0.1,0,0.32,0,0,6.73,0,0,0,33.93,63.1,0,0.06,0,28.79,0,0,1.41,1.94,-0.1,1.4,0,0,0,0,2.25,0,2.33,0,1155.16,0,0.5,0,0.01,0,0,21.17,0,1.17,1.41,13,0,3.2,0.45,0.44,0.01,1.1,4.47,-0.11,0,5.76,15.9,14.2,14.2,0,0,0,0,0,3.04,4.88,-68.58,23.15,0.7,2.54,0,2.06,2.78,119.44,0.56,0.24,0.79,0.09,0,0,3.23,0,0,0.55,76.85,0,56.09,7.15,0,0.1,13.59,0,0.58,0,5.51,0,15,0.05,0,0,1.13,0,0,0,9.72,0.38,0,28.79,0,0,1.79,15.63,0,0.01,0.06,0,-0.04,0.02,-0.04,7.4,2.22,0,34.31,385.28,0,0,7372.59,0.84,18,1.2,0,6.25,0,0.1,0,0,0.02,0,0,0,0,0,0,3.71,0,0.32,0,0,4.59,0,0.07,1.04,-7.86,0.28,0,0,1.2,0,15.63,0,0,0,1.67,0.94,0,0.18,11.85,0,0.25,4.45,-0.17,0,48.31,0.6,0,0,15.15,0,0,0.05,0,0,0,0,0,0,0,63.1,0,0,0,0,0,0,0.84,4.28,0,883.48,0,1,0,0,7.19,1.85,0,0,4.6,4.02,0.04,5.5,49.28,0,16.76,0.56,1539.5,0,0,0,1.52,0.84,0,0.23,0.04,0,0.11,0,-0.23,1.91,0,0,0,-3.69,6.33,0,4283.21,0.51,0.89,0,0.61,0,0,0,0,0,0,1.49,-0.11,0,17,0,28.79,0,475.46,0.44,12.26,3.3,9.33,44.1,0,0,0,3.09,0,0,-0.03,-0.01,4.52,0,0.06,0.68,0,0.65,0,3.2,15.71,0,0,3.17,4,0.05,0,5.74,0,0,0.94,0.1,0,0,65.36,0,0.01,-0.01,0,0,0,0,0.94,28,0,-0.11,0,0.11,1.22,2.34,0,0,4.5,0,0,0,36.8,0,2.81,3.16,1.89,0.39,0,0,2.49,0,1.08,1.1,6,0,33.59,0.22,0,14,0,0,4.66,652.62,0.16,0,0,-3.34,0.78,0,0,0.3,0.97,0.34,39.81,0,1.4,1.04,0,6.21,-0.11,0,0,169.66,132.35,6.68,0,0.91,0.29,0,1.17,0,0,1.09,0,1.5,0.43,388.86,0,0,0,49.86,0,0,1.1,0,0,0,15.64,0,0,1.32,33.93,0.53,0,0,1.13,0.1,1,953.48,18.67,30.16,0,0,-198.15,257.65,1,0,1.6,0,4.45,0,0,0,4.69,0,15.63,14.2,0.03,2.35,0,1.18,0,0,0,15.17,0,1.43,16.55,3.89,14.2,2.26,0,0.64,0,0,0,0.92,0,0.56,32.44,0,56.33,7.66,0,0,0,0.73,0.94,0,0,31.08,0.02,2.4,0,14.2,3.35,1,576.84,404.72,8.03,0.02,0,218.63,1.47,0,8.75,1.17,0.1,0,0,0,14.2,10.67,26.81,0,0.34,0,0.55,0,4.17,0,51.88,0,0,1,69.01,0.51,0,142.77,-0.04,1.16,0,2.54,145.9,0.96,0,3.92,0,-0.23,1.22,0,-5.24,0,140.64,0,-27.76,0,0,0,0,4,0.13,0,0,0,32.4,0,3.89,0,28.66,4.81,0,0,0,5.48,5,67.49,0,0,1.61,20.79,1.19,16.96,0.64,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+UMLKV0164,V,FORMIC ACID,CH202,Organic 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+UMLKV0165,V,ACETIC ACID,C2H402,Organic 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+UMLKV0166,V,PROPIONIC ACID,C3H602,Organic 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+UMLKV0194,T,METHYL FORMATE,C2H4O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",,107-31-3,7865,COC=O,0.3134,0,0,0.27,-8.31,-7.24,0,3.01,0,0,0,0.2,0.01,111.65,0,0,0.6,0,0,0,0,0.11,0,0.25,0.57,0,0,0,0.35,-0.87,0.5,0,0,0,0,0.59,0,0,0,10.39,6.2,45.23,0.06,361.47,1,0,0,0,0.5,-0.21,0,0,0,0,1.52,5.61,0.69,0,0.74,0,10.15,1,0,0,2,0,2.81,3.07,10.32,0,0,0,12.52,1.1,0,1.3,0,0,0,0,0.82,1.03,0.41,0.47,0,0,1.26,0,0,2.05,-0.28,0,1.8,125.47,0,0,0,0,0,0,22.17,0,0,0,0,4.97,0,0,2.81,119.23,0,0,0,0,2.95,0,0,0,3.7,0,2.44,-0.15,7.7,0,0,195.3,0,0,5.51,0,0,0,0,0,1,0,0,0,0.07,0,0,0,-1.55,7.5,0.33,-0.85,1,0,4,1.04,-188.71,0,0,0,0,0,2,0,0.8,0.2,0,175.52,0,1.31,0,2.47,-2.16,0,0,14,2.17,7.54,0,0,1.08,1.52,1.21,0.41,0,0.56,0,0,0,0,0,185.05,68.66,0,0.07,0,-0.16,0,0,0,0,10.58,0,1,0,1.47,0,0,0,1.22,0,0.62,0,0,0,0,0.34,0,0,6,153.22,0,0.53,7.05,0,3.75,0.33,0,0.27,0,2.64,0.03,0,0,0,7.92,0,0,0,1.15,8.95,0,-0.58,0,0,4.63,0,6.3,0,0,1.63,0,1.94,2.54,0,16,1.46,0,0.27,1.09,13.34,0,0.37,14.5,0,1.78,0,0.7,0,44.28,0,1.28,0.86,0,0,105.77,0,0.94,0,0,48.57,0,0,0,0,3.41,0,0.44,0,152.34,0,30.47,8.57,0,0,1.06,1.19,0,-0.02,0,0.82,0,0.88,0,0,0,0,0,0,0,0,13,183.24,0,7.44,0,0,0,0,0,0,0,0,3,0,4.09,0,0,8.84,0,0,0,0.4,0,0,4.56,0,0,5.62,0,0,0,0,0,96.43,0.02,0,1.46,0,0,2.72,0.12,0,0,0,0,0,1.11,0,1.98,0,12.28,0,0,0,0,-19.01,0,0,19.17,0,0.41,0,1.16,0,-0.19,0,0.45,0,3.38,0,1.61,0.53,0,0.11,0,1.72,0.03,0,1.06,0.5,6.87,0,0,0,0,0,0,0.27,1.64,0,4.87,0,0.33,0,4.87,0,-78.84,0,0,0.42,0,114.32,0,0.87,0,2,1.21,0.11,-0.93,0,2.71,2.41,0,-0.01,0,0,5.16,0,0.06,2,2.11,0,0,0,0,0.11,3.86,0,0,0,0,0,-1.06,0,0.1,0,0.73,0.29,0,1.11,0.76,23.05,0,0,0,6.17,0,0,0,0,0,0,0,0,74.23,0,0,0,0,0.66,60.02,0.76,0,0,0,0,13.07,0.51,12.81,0,0,0,0,0,1.21,0.33,0,5.99,0,0,0,0,0,240.59,0,0.1,0,0.53,0,1.81,7.88,0,0,0.6,0,0,2.57,0.12,0,0,10,1.56,0,0.96,0.4,0,0,0,0.46,0,0.86,0,0,3.63,0.93,0.4,8.64,2,1.1,0,0.38,0,0.18,0,0.17,0,0,0.42,0,0,0,0,5.14,0.5,0.99,0,0,0,0.43,0,-0.03,0,0,0,0,0,0,0.62,0,353.75,3.48,0.11,0.08,3.29,761.68,0,0.46,-0.34,0,0,1.26,0,0,0,0.6,1.38,0,25.48,0,0,0,0,0,0,0,2.5,0,0,0,0,4,0,0.5,6.89,0,0,0,0,1404.15,2.41,3.86,0,1.1,20.71,0,0,0,1.26,0,-6.48,0,0,0,3.38,2,2.83,0.08,0,0.03,0,12.47,0,0,1.64,0,0,26.42,1364.16,8.58,0,0,0,0.2,2.4,0,4.55,0,0,0,52.5,2.91,0,0.33,0,0,0,-0.11,5.24,0,64.66,0.03,0,0,0,0,0,0,0.06,1.95,-0.35,0,0,0,0,0,0,0.22,27.06,0,1.91,0,3.07,2.24,1.26,0,0.76,0,0,0,0,8.66,483.92,0,0,0,5.19,0,0.6,0,0,0,0.72,1.87,0,0,0,0,0,0.69,0,0,-0.06,4.4,0,0,0.68,5.17,0,0,0.96,0,0,0,1.46,3.81,1.39,0,1.08,0.61,0,1.38,0,6.15,0,-0.08,0,0,0,0,0,0,4.51,0,765.83,0,0,53.13,0,2,0,0,0,0.86,0,0,4.36,-0.04,0,0,0,0,1,0,0,0,0,8.66,0,6.91,0.29,0,0,8.95,0,0.69,0,0.89,0,0,0,5.16,2.02,0,0,0.59,1,0.93,0,0,0,0.19,2.51,1.03,1.83,0.8,8.09,8.86,0.38,3,0,0.67,0,1.95,0,0,-0.93,4.59,0,8.52,0.02,1.91,4.49,0,0,1.38,0.03,0,0,4.14,0.1,0,0.85,0,0,0,0.5,0,0,0.17,-0.12,0.64,0,0,0,0,0,0,0.42,0.86,0,3,62.37,0.62,428.99,0,0,0.4,0,0,0,0,4.05,0,0,0,0,0,0,0,0,6.55,0,0,0,4,1.14,0.74,1,0,0,0,0.94,0,0.76,0,0,0,0.42,0,-0.02,0,0,7.79,0,1.11,0,0,0,3.07,0.64,0.41,0.03,0.99,1.91,-0.14,0,4,8.15,5.94,3.4,0,0,0,0,0,1.95,0.35,-54.93,8.25,1.08,1.21,0,0.5,0,117.5,0.42,0.5,1.56,0.19,0,0,2.51,0,0,0,100.57,0,40.72,8.58,0,0.2,17.03,0,0,0,0.62,0,0,-0.12,0,0,0,0,0,0,5.67,1.63,26.3,6.55,0,0,1.17,2.13,0,0,0,0,-0.19,0,-0.41,7.8,0,0,2.94,0,0,0,1143.23,0.54,7,1.19,0,0,0,1.8,0,0,0,0,0,0,0,0,0,1.1,0,0.14,0,0,0.83,0,-1.03,0,-27.26,0,2,0,3.59,0,2.17,0,0,0,0.03,0,0.5,0.54,11.99,1.31,0.18,0.83,-0.93,0,8.45,1.21,0,0,0,0,0,0.14,0,0,0,0,0,0,0,0,0,-0.07,0,0,0,0,2.34,0,0,0,0,-0.75,0,0,4.23,1.22,0,0,0,1.93,-0.57,5.19,36,0,4.29,0.56,624.92,0,-0.02,0,0.64,1.54,0,0.28,0.1,0,0.21,0,0.33,1.47,0,0,0.5,-0.87,2.64,0,1792.92,0.72,0,0,0.96,0,0,0,0,-0.02,0,-0.33,-0.13,0,8,0,6.31,0,443.48,0.86,2.58,3.78,0.65,38.26,0,0,0,1.5,0,0,-0.51,0.04,0.18,0,3.29,0.8,0,0,0,1.64,0.38,0,0,0,3,-0.47,0,11.42,0,0,1.02,0.21,0,0,8.58,0,0.2,0,0,0,0,1,0,3.02,0,0.57,0,0.5,0.5,9.16,0,0,1.67,0,0,0.03,8.47,0,0.47,2.9,0,0.3,0,0,5.25,0,0.5,2.33,1,0,0,-1.14,0,6,0,0,3.35,630.11,0,0,0,-5.68,0.58,0,0,0.22,0.43,0.93,73.25,0,1.17,0.59,0,0,0.26,0,0,0,58.57,0,0,0.54,0,0,0.45,0,0,0,0,0,0.6,245.02,0,0,0,-133.1,0,0,2.39,0,0,0,9.5,0,0,1.55,0,0.8,0,0,0,1.56,0,325.8,21.91,44.22,0,0,-38.87,38.5,0,0,0.36,0,0.86,0,0,0,0,0,2.16,3.76,0,1.18,0,0.49,8.95,0,0,4.11,0,0.67,8.44,3.01,3.4,2.03,0,0.73,0,0,0,1.38,0,0,4.38,0,24,0,0,0,0,1.01,0,0,0,0,0,0,0,3.4,2.88,4,249.49,193.26,4.71,0.47,0,88.4,0.74,0,7.25,0.08,0.32,0,0,0,5.95,3.26,-2.33,0,0.18,0,0.64,8.95,3,0,19.25,0,0,0,48.39,0.64,0,179.29,-0.16,1.51,0,0.86,131.61,0.67,0,0,0,0.22,2.07,0,-15.77,0,8.07,0,-16.75,0,0.35,0,1,1,0.64,0,0,0,4.58,0,4.36,0,8.64,0.37,0,0,0,0.93,2.25,10.25,0,0,1.09,15.48,1.46,12,0.73,0,2.11,0,0,2.97,0,0,0,2.07,2.3,0.82,1.4,0,0,0,0,0,0,8.64,0.41,0.5,0,3.77,10,0,8.32,1.4,0,0,0,0.23,0,0,0.5,0,0.86,1,0,0,0,0,-0.36,0,0.56,0,12.68,0,0.38,804.53,0,0.94,367.51,0,0,0,0,0.5,0,0,0,0.56,0,0,0,5.79,0,2,0,0,0,0,0,0,0,0,0,3.05,0,0,0,2.57,0,1.72,10,0,0.12,0,22,0,0,0,0.35,0,3.48,0.2,0,0.03,0,0,-37.74,0,1.74,0,0.42,0,0,0,0,0,0,1.35,0,0.01,2.24,3.38,0,0,0,0,0,1.57,0.2,0,2,0,0,0,0,0,0,0,0,0,-0.08,0,1.2,1.86,0,-0.87,0,10.32,58.09,3.05,0,0,0.49,0,0,0,0,0,0,0,0,8.66,3.49,0,0,0.63,1.3,0.12,1367.13,0,0.27,0,0,0.85,0,0,0.94,0.2,0,0,0,0.94,2.51,0,0,0,0,21.91,-13.29,0,0.85,-1,0,1.54,-0.03,92.84,0,12.23,0.55,0.5,18.1,0,0,0,0.69,0,0.1,0.38,0,-2.21,0,1.08,0.03,0,0,1.21,0,0,-5.13,1.63,0.43,56.55,0,0.58,0,-0.09,0.86,0,0,0,0.84,0,0,2.01,0,28.31,2.58,0,0,327.55,8.37,0,0,0,0,0.74,0,0,4.1,0,0,0,0,0.27,4.63,212.07,2.8,0,0,2.58,4.02,0,3.61,0,0.5,1072.52,0,339.29,0,0,0,7.16,0.5,18.16,0,0,18.35,0.46,0.18,0,0,0,2,1.65,0.64,0,8.95,0,3.86,0.01,0.49,0,0,0.51,0,1.5,1.78,19.44,0,0,0,0,0,3.3,1.21,1.82,-0.28,2.56,0,0.67,0,0,0,0,0.67,0,0,0.38,0.41,0.71,-0.87,14.5,0,0,0,0,0,0,0,0,-0.16,0,0.68,0,0,0,0,0,0,0,0,0.62,0.41,0,0,10.2,0,0,0,0,0.07,0,1.21,0.66,0,0,0.13,0,0,0.01,0,0,0,0,2.88,0,3.76,0,0,0,0,0,0,0.37,0,1.05,0,0,6.48,0,1110.31,0.42,0,-1,15.5,0,6.56,0,0,4,0,0,0,0,0,0.27,0,0,109.71,0.77,1.6,0,0,0,-0.84,0,0.18,0,0,19.25,0.03,0.5,0,7.22,0,0,0.16,-1.03,0,0,3.38,0.73,1.1,1.31,0,0,51.43,0,0,6.3,0,0,0,0,0,0,0,0,0,0,8.45,0,0,0.38,5.17,0,3.86,0,0.38,2.39,-0.8,153.17,0,0,3.41,0.38,0,0,0,0.08,0.08,0,1.52,0.38,1,89.27,0,1.5,0,0,0,0,0,-0.18,5.62,0.06,0,2.5,0,12.47,0,180.41,0,0,0,0,-0.8,0.28,0.17,0,2.58,0.57,0,0.73,0.86,0.38,1.03,0,0,0.06,0.75,0,0,0,0.01,0,0.19,0,0,0,3,0.59,0,1.59,1.08,183.61,0.84,0.4,48.12,-56.84,0,1.21,0,0,0.68,433.03,0.45,16.01,0,1.26,1.39,0,170.52,0 +UMLKV0195,T,METHYL ACETATE,C3H6O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",Esters,79-20-9,6584,CC(=O)OC,0.3511,0,0,0.4,-5.54,-6.92,0,0.47,0,0,0,0.16,0,95.91,0,0,0.09,0,0,0,0,0.11,0,0.36,0.4,0,0,0.41,0.25,-1.3,0.45,0,0,0,0,1.41,0,0,0,13.73,1.52,55.94,-0.12,347.5,0,0,0,0,0.53,0.18,0,0,0,0,1.63,8.41,0.62,0,0.79,0,36.76,2,0,0,2,0,2.95,0.63,14.92,0,0,0,12.57,0.08,0,1.27,0,0,0,0,0.76,0.94,0.68,0.56,0,0,0.93,0,0,-5.24,-0.2,0,2.68,150.12,0,0,0,0,0,0,25.34,0,0,0,0,10.95,5.25,0,0.94,195.16,0,0,0,0,4.43,0,-0.25,0,5.86,0,2.92,-0.92,8.7,0,0,202.01,0,2.04,6.83,0,0,0,0,0,0,0,0,0.35,-1.17,0.48,0,0,10.03,6.73,0.28,-0.84,1,0,5,1.01,-159.53,0,0,0,0,0,3,0,0.59,0.16,0,171.8,0,1.36,0,3.55,-2.16,0,0,19,2.79,8.3,0,0,1.24,0.27,1.21,0.08,0,0.55,0,0,0,0,0,163.81,89.64,0,-0.68,1,-0.11,0,0,0,0,8.76,0,2,0,0.08,0,0,0.14,0.53,0,0.63,0,0,0,0,-0.58,0,0,9,150.56,0,2.32,11.38,0,4.25,0.33,0,0.27,0,3,0.01,0,0,0,11.02,0,0,0,1.79,9.59,0,-0.55,0.8,0,6.4,0,10.53,0,0,1.91,0,3.02,7.35,0,19.22,1.57,1,0.43,0.27,17.41,0.12,0.3,13.77,0,1.95,0,0.81,0,35.14,0,1.78,1.28,0,0,140.14,0,0.94,0,0,71.12,0,0,0.23,0,4.28,0,0.68,0,142.05,0,33.36,13.45,0,0,1.37,1.36,0,-0.03,0,0.81,0,1.32,0,0,0,0,0,0,0,1664.26,28.54,399,0.44,13.72,0,0,0,0,0,0,0,0,2.25,0.13,7.14,4,0,8.19,0,0,0,0.4,0,0,6.36,0,0,8.42,0,0,0,0,0,164.72,1.63,0.06,3.15,0,0,3.41,0.23,0,0,0,0,0,4.54,0,2.2,0,17.33,0,0,0,0,-13.99,0,0,21.23,0,1.09,0,0.97,0,-0.25,0,0.39,0,1.21,0,1.79,0.1,0,0.04,0,1.74,0.01,0,0.08,0.5,8.7,0,0,0,0,0,0,0.27,2.17,0,4.9,0,0.7,0,4.9,0,-332.24,0,4.59,0.44,0,126.38,0,1.9,0,2,0.16,0.04,0.04,0,3.22,2.59,0,-0.02,0,0,7.46,0,0.09,3,2.48,0,0,0,0,0.07,4.11,0,0,0,0.48,0,0.02,0,0.02,0,0.77,0.24,0,0.74,0.69,11.32,0,0,0,9.01,0,0,0,0,0,0,0,0,120.66,0,0,0,0,0.73,74.04,0.63,0,0,0,0,17.69,1.53,13.7,0,0,0,0,0,1.21,0.25,0,7.18,9.14,0,0,0,0,469.51,0,0.11,1.400521E-317,0.55,0,2.32,15.25,0,0,0.66,0.09,0,2.68,0.17,0,0,16,1.66,0.13,1.99,0.66,0,0,0,0.46,0,0,0,0,3.23,1.72,0.4,11.7,2,1,0,0.27,0.08,-18.72,0,0.38,0,0,0.4,0,0,0,0.33,3.98,0.41,0.34,0,0,2,0.52,0,0.07,0,0,0,0,0,0,1.18,2.90004906E-315,451.94,5.53,0.04,0.08,3.43,1562.54,0,0.34,-0.35,0,0,2.36,0,0,0,0.68,0.86,0,50.59,6.72,0,0,0,0,0,0,2.66,0,0,0,0,5,0.14,0.5,7.31,0,0,0,0,1889.83,2.05,4.11,0,2.14,23.89,0.34,0,0,2.34,0,-37.83,3.1701223E-316,0,0,1.26,2,3.37,0.08,0,0.01,0,13.76,0,0,2.17,0,0,49.64,1860.79,11.32,0,0,0.51,0.85,2.83,0,5.61,0,0,0,70.33,2.39,0,0.1,0,0,0,-0.17,3.38,0.99,81.51,0.01,0,0,0,0,0.72,0,0.06,2.59,-0.33,0,0,1.52,0,0,0,0.44,29.17,30.84,3.27,0,3.26,3.56,0.94,0,0.79,1.45945085E-316,0,0,0,13.94,875.36,0,0,0,6.44,0,0.66,0,0,0,1.74,3.1,0,0,0,0,0,0.57,0,0,0.02,4.95,0,0,0.53,7.46,0,0,1.99,0,0,0,1.69,3.03,1.86,0,1.01,0.69,0,2.95,0,7.67,0,-0.22,1.03,0,0,0,0.04,0.01,6.06,0,1850.61,0,0,-377.7,0,3,0,0,0,0,0,0,1.72,0.21,0,0,0,0,1,0.51,0,0,0,13.97,0,11.43,0.33,0,0,9.59,0,0.5,0,0.76,0,0,0,7.46,2.25,4.59,0,0.6,2,1.8,0,0,0,2.09,0.4,1.09,2.31,0.75,7.9,-41.97,0,3,0,0.75,0.08,2.59,0,0,-0.59,4.85,0,12.93,0.69,2.27,2.83,0,0,2.96,0.02,0,0,7.63,0.29,0,1.26,0,0,0,0.5,0,0,0.17,-0.15,1.97,0,0,0,0,0,0,0.47,1.32,0,2.98,85.39,0.09,570.85,0,0.01,0.25,0,0,0,0,5.31,0,0,0,0,0,0,0.47,0,10.83,0,0,0.03,3.67,1.17,0.94,1,0,0,0,0.94,0,3.75,0,0,0,0.43,0,-0.07,1.41,1.77172301E-315,10.88,0,1.72,0,0,0,3.47,0.57,0.42,0.04,1.74,2.27,0.14,0,5,10.87,8.51,5.51,0,0,0,0,0,2.2,1.36,-35.89,11.98,1.01,1.21,0,0.62,0,106.65,0.43,0.41,0.4,0.27,0,0,2.68,0,0,0,86.44,0,43.47,8.15,0,0.29,17.72,0,0,0,4.68,0,0,-0.05,0,0,0,0,0,0,7.02,1.91,26.3,10.83,0,0,1.34,2.59,0,0.03,0.37,0,0,0.09,-0.47,7.76,0,0,8.29,142.71,0,0,2022.12,0.75,10,0.94,0,0,0,0.53,0,0,0,0,0,0,0,0,0,1.39,0,0.22,0,0,1.69,0,-0.69,0,-17.42,0.8,2,0,2.41,0,2.79,0,0,0,0.09,0,0.5,0.55,12,1.35,0.19,1.2,-0.33,0,12.38,1.21,0,0,2.86,0,0,0.2,0,0,0,0,0,0,0,297.87,0,-0.05,0,0,0,0,2.07,0,0,848.96,0,-1.25,0,0,5.22,1.34,0,0,0,3.32,-2.18,5.63,39.83,0,7.96,0.55,793.4,0,-0.01,0,1,1.52,0,0.49,0.14,0,0.32,0,-0.53,1.6,0,0,0.62,-1.61,4.21,0.06,2743.36,0.48,0,0,0.82,0,0,0,0,-0.02,0,-0.68,0.24,0,11,0,10.54,0,489.06,0,2.98,3.26,3.14,47.71,0,0,0,2.02,0,0,-0.65,-1.7,1.07,0,1.09,0.75,0,0,0,2.17,-0.25,0,0,3.58,3,-0.32,0,9.84,0.02,0,0.99,0.31,0,0,11.32,0,0.16,0.03,0,0,0,1,0,4.02,0,0.11,0,0.67,0.53,7.09,0,0,2.17,0,0,0.05,13.49,0,1.95,2.92,32.79,0.19,0,0,4.4,0,0.87,0.83,0,0,0,-1.11,0,9,0,0,2.96,608.89,0,0,0,9.9,0.56,0,0,0.3,0.52,0.53,78.03,0,1.21,0.86,0,0.85,0.2,0,0,0,80.35,0.68,0,0.75,0,0,1.86,0,0,0.01,0,0,0.73,260.19,0,0,0,-139.88,0,0,0.85,0,0,0,13.76,0,0,1.55,295.13,0.59,0,0,0,1.72,0,478.21,21.86,41.09,0,0,-340.45,95.75,0,0,0.44,0,1.32,0,0,0.06,0,0,2.79,5.87,0,1.18,0,0.92,9.59,0,0,7.47,0,0.85,11.32,3.23,5.52,2.04,0,0.79,0,0,0,1.57,0,0,8.61,0,33,0,0,0,0,0.98,0,0,0,0,0,0,0,5.52,3.04,4,281.42,221.88,5.8,0.4,0,131.04,0.94,0,9.43,0.48,0.26,0,0,0,8.51,5.81,-6.8,1,0.14,0,0.7,9.59,3.32,0,28.54,0,0,0,54.71,0.68,0,171.46,0.63,1.39,0,0,129.32,2.09,0,5.47,0,-0.97,1.9,0.01,-30.2,0,11.23,0,-11.41,0,0.35,0,1,1,0.27,0,0,0,8.94,0,4.52,0,12.32,0.1,0,0,0,1.98,2.75,19.63,0,0,1.29,19.55,1.46,15.79,0.78,0,2.48,0,0,4.99,0.02,0,0,3.12,3.25,1.42,2.08,0,0,0,0,0,0,11.7,0.51,1.5,0,2.04,18,0,11.08,1.59,0,0,1.43,0.74,0,0,0,0,1.32,1,0,0.5,0,0,-0.74,0,2.87,0,17.81,0,0,950.82,0,0.85,450.54,0,0,0,0,0,0,1,0,0.48,0,0,0,10.68,60.47,2,0,0,9.27,0,0,0,0,0,0,0.53,0,0,0,0.08,0.01,1.68,15,0,0.19,0,54.5,0,0,0,-0.66,0,5.52,0.16,0,0.04,0,0,-14.5,0,2.91,0,0.17,4.66,184.92,0,0,0,0,2.86,0,0.24,2,3.51,0,0,0,-1.4,0,2.46,0.31,0,4,0,0,0,0,0,0,0,0.47,0,0.19,0,1.21,2.3,0,-1.6,0,14.92,75.39,3.13,3.95,0,0.59,0,0,0,0,279.75,0,0,0,13.96,5.53,-0.25,0,0.7,1.37,1.49,2020.13,0,0.25,0,0,0.86,0,0,0.21,-0.11,0,0,0,0.94,3.93,0,0,0,0,22.41,-15.09,0,1.26,-0.64,0,1.43,0.02,61.31,0,14.31,0.6,0.53,19.76,0,0,0,0.62,0,0.14,0.3,0,-1.68,0,1.12,0.03,0,0,1.21,0,0,1.04,2.59,0.42,103.83,0,1.55,0,-0.05,0,0,0,0,1.21,1,0,1.15,0,19.49,4.7,0,0,390.35,8.03,0,0,0,0,0.86,0,-1.4,4.97,0,0,0.91,0,0.63,6.4,256.48,4.73,0,0.41,4.13,7.29,0,4.39,0,0.82,1505.56,0,934.46,0,0,0,7.67,0.5,17.02,0.08,0,24.27,0.61,0.22,0,0,0,2,3.61,0.53,5.5733212E-316,9.59,0,4.11,0.31,0.53,0,0,0.61,0,1.44,1.95,25.57,0,0,0,0,0,4.01,1.35,3.04,0.36,3.99,0,1.21,0,0,0,0,1.21,0,0,-0.25,2.03,0.49,-1.61,16.17,0,0,0,0,0,0,0,0,-0.08,0,1.09,0,0,0,0,0.51,0,0,0,0.43,0.47,0,0.14,9.83,0.4,0,0,0,0.08,0,2.42,0.72,0,0,0.13,0,0,-0.56,0,0,0.14,0,1.21,0,4.57,0,0,0,0,0,0,-1.12,0,1.03,0,0,5.03,0,1474.29,0.41,31.08,0.09,22.41,9,10.84,0,3.62,6,0,0,0,0,0,0.27,0,0,126.74,0.82,2.5,0,1.33,0,-0.74,0,0.27,0,1.98850596E-315,22.54,-0.03,0.41,0,11.59,0,0,0.12,0.09,0,0,3.51,0.68,2.08,2.71,0,0,121.02,0,0,10.53,0,0,0,0,0,0,0,0,0,0,12.38,0,0,0,7.46,0,4.11,0,0.43,3.32,-1.02,168.24,33.1,0,3.77,0,0,0,0,0.07,0.08,0,2.36,0.63,1.8,79.34,0,1.5,0,0,0,0,0,-0.11,8.42,1.01,0,0.27,0,13.55,0.76,186.01,0,0,0,0,-0.8,0.2,0.55,0,2.98,0.58,0,1.09,0,-0.25,1.26,0,0,0.09,0.86,0,0,0,-0.11,0.08,0.14,0,0,0,4,0.66,0,1.85,0.4,181,0.56,0.4,42.68,158.39,0,1.21,0,0,3.54,432.11,0.65,16,0.52,1.14,1.95,1.02,169.16,0 +UMLKV0196,T,ETHYL FORMATE,C3H6O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",,109-94-4,8025,CCOC=O,0.3716,0,1.64,0.48,-7.05,-6.92,0,0.46,0,0,0,0.2,0,88.39,0,0,0,0,0,0,0,0.07,0,0.44,0.41,0,0,0,0.27,-1.03,0.45,0,0,0,0,1.06,0,0,0,16.22,0.08,52.65,-0.08,348.85,1,0,0,0,0.55,0.18,0,0,0,0,1.64,9.98,0.62,0,0.66,0,13.82,2,0,0,2,0,3.06,0.61,16.58,0,0,0,13.99,0.08,0,1.27,0,0,0,0,0.76,0.94,0.52,0.68,0,0,0.99,0,0,-3.8,-0.2,0,2.47,138.09,0,0,0,0,0,0,21.93,0,0,0,0,9.03,12.54,0,1.03,117.37,0,0,0,0,4.09,0,0,0,6.52,0,2.95,-0.3,7.69,0,0,202.01,0,1.93,6.19,0,0,0,0,0,1,0,0,-0.45,-0.25,1.14,0,0,3.5,6.73,0.28,-1.49,1,0,5,1.01,97.42,0,0,0,0,0,3,0,0.69,0.2,0,171.8,0,1.76,0,4.24,-2.16,0,0,24,2.95,8.21,0,0,1.27,0.27,1.21,0.08,0,0.55,0,0,0,0,0,167.34,89.64,0,-0.12,4,-0.11,0,0,0,0,-5.2,0,1,0,0.08,0,0,0.33,0.55,0,0.53,0,0,0,0,-0.42,0,0,9,150.56,0,6.44,12.69,0,4.25,0.5,0,0.27,0,3,0.03,0,0,0,27.85,0,0,0,2.01,9.18,0,-0.29,-0.25,0.04,5.67,0,11.73,0,0,1.57,0,2.9,2.76,0,19.22,1.57,0,0.41,0.27,17.63,0,0.28,13.77,0,1.25,0,0.68,0,37.37,0,2.22,1.36,0,0,-83.24,0,0.94,0,0,70.88,0,0,0,0,4.12,0,0.65,0,107.36,0,33.5,30.54,0,0,1.16,1.37,0,0.01,0,0.62,0,1.47,0,0,0,0,0.48,0,0,1110.31,31.3,378.04,0.49,14.26,0,0,0,0,0,0,0,0,4,0.66,8.38,2.94,0,8.2,0,0,0,0.4,0,0,6.36,0,0,10,0,0,0,0,0,158.38,1.29,0,3.04,0,0,2.88,0.02,0,0,0,0,0,5.53,0,5.57,0,19.34,0,0,0,0,-13.99,0,0,21.19,0,0.99,0,0.84,0,-0.25,0,0.43,0,1.21,0,1.79,2.22,0,0.15,0,1.77,0.03,0,0.08,0.5,8.85,0,0,0,0,0,0,0.27,2.41,0,5.07,0,0.55,0,5.07,0,23.67,0,3.98,0.39,0,123.04,0,1.93,0,2,0.12,0.15,0.43,0,3.04,2.85,0,-0.02,0,0,8.29,0,0.5,3,400000.85,0,0,0,0,0.13,4.15,0,0,0,5.86,0,0.16,0,-0.01,0,0.66,0.23,0,1.05,0.74,12.84,0,0,0,10.71,0,0,0,0,0,0,0,0,133.08,0,0,1,0,0.55,74.04,0.53,0,0,0,0,17.69,1.53,13.34,0,0,0,0,0,1.21,0.5,0,6.61,51.43,0,0,0,0,427.23,0,0.95,0,0.45,0,2.58,6.37,0,0,0.5,0.11,0,2.89,0.24,0,0,14,1.65,0.5,2.02,0.64,0,0,0,0.41,0,0.84,0,1.16,3.2,1.63,0.42,13.11,2,0.93,0,0.27,0,-0.5,0,0.13,0,0,0.4,0,0,0,0,4.03,0.41,-0.09,0,0,2,0.64,0,0,0,0,0,0,0,0,1.43,0,451.94,6.13,0.15,0.4,3.36,1503,0,0.24,-0.34,0,0,2.26,0,0,0,0.49,0.61,0,50.99,8.09,0,0,0,0,0,0,2.79,0,0,0,0,5,0,1,7.3,0,0,0,0,1889.83,2.4,4.15,0,2.05,23.55,-0.66,0,0,2.16,0,-12.5,0,0,0,1.23,2,3.22,0.08,0,0.03,0,13.44,0,0,2.41,0,0,101.23,1860.79,13.52,0,0,0,1.28,2.71,0,5.11,0,0,0,64.5,2.61,0,1.63,0,0.07,0,0.04,4.8,2.57,70.48,0.03,0,0,0,0,0.86,0,0.05,2.18,-0.19,0,0,1.27,0,0,0,0.22,27.36,31.68,2.25,0,3.21,2.98,0.94,0,0.71,0,0,0,0,14.76,721.5,0,0,0,5.94,0,0.62,0,2.69,0,1.76,2.26,0.24,0,0,0,0.48,0.72,0,0,0.19,2.61,0,0,0.55,8.29,0,0,2.02,0,0,0,1.69,3.05,1.88,0,1.01,0.49,0,2.88,0,7.03,0,0.03,-2,0,0,0,0,0,6.06,0,2404.56,0,0,-154.32,0,3,0,0,0,0.84,2,0.06,1.63,0.07,0,0,0.38,0,1,0,0,0,0,14.75,0,13.86,0.37,0,0,9.18,0.35,0.68,0,0.84,0,0,0,8.29,5.17,14.76,0,0.51,2,1.31,0,0,0,4.4,0.42,1.09,2.63,0.82,7.88,-17.15,0.43,3,0,0.75,0.33,2.18,0,0,-0.59,5.42,0,15.25,0.88,2.41,4.09,0,0,2.89,0.02,0,0,6.99,0.23,0,7.25,1.1,0,0,0.5,0,0,0.18,-0.13,1.86,0,0,0,0,0,0,0.46,1.35,0,2.32,85.39,0.01,554.39,0,0,0.36,0,0.13,0,0,5.05,0,0,0,0,0,0,0.36,0,12.04,0,0,0,4.22,1.16,0.94,1,0,0,0,1.03,0,4.05,0,0,0,0.43,0,0.01,0,0,10.88,0,1.17,0,0,0,3.87,0.6,0.42,0.17,0.83,2.41,0.06,0,5,10.87,9.51,6.12,0,0,0,0,0,2.2,1.35,-64.2,11.98,1.01,1.21,0,0.66,0,106.95,0.44,0.41,0.4,0.47,0,0,2.75,0,0,0.06,86.44,0,43.47,8.15,0,0.46,15.42,0,0,0,5.21,0,0,-0.05,0,0,0,0,0,0,6.48,1.57,26.3,12.03,0,0,1.32,3.05,0,0,0.37,0,0.03,0.07,-0.27,7.76,0,0,7.75,215.19,0,0,1968.71,0.82,10,0.94,0,0,0,0.55,0,0,0,0,0,0,0,0,0,1.39,0,0.21,0,0,1.81,0,-0.69,0,-21.95,0.41,2,0,3.35,0,2.95,0,0,0,0.34,0.02,0.5,0.51,11.99,1.76,0.19,1.66,0.16,0,2000004.23,1.21,0,0,4.36,0,0,0.34,0,0,0,0,0,0,0,40.92,0,-0.03,0,0,0,0,2.07,0.71,0,736.27,0,-1.25,0,0,4.84,1.47,0,0,0,2.27,0.25,4.96,40.25,0,7.28,0.55,793.4,0,-0.01,0,0.96,1.52,0,0.26,0.32,0,0.41,0,-0.39,1.66,0,0,0.38,-0.96,3.46,0,2711.61,0.38,0,0,0.82,0,0,0,0,-0.01,0,-0.68,-0.11,0,11,0,11.75,0,486.93,0.84,3.32,3.11,8.97,44.37,0,0,0,2.02,0,0,-0.53,-0.04,1.16,0,0.99,0.82,0,0,0,2.41,0.43,0,0,0,4,-0.32,0,8.87,-0.01,0,0.99,0.49,0,0,13.52,0,0.16,0,0,0,0,2,1.24,4.02,0,-0.03,0,0.67,0.55,7.05,0,0,2.17,0,0,0,13.49,0.93,1.9,2.85,-10.13,0.32,0,0,4.03,0,0.79,0.65,1,0,0,-1.11,0,9,0,0,2.45,587.16,0,0,0,-4.35,0.58,0,0,0.2,0.64,0.55,77.5,0,1.21,0.61,0,1.78,-0.12,0,0,0,80.35,1.93,0,0.82,0,0,1.28,0,0,0.93,0,0,0.84,261.18,0,0,0,-139.88,0,0,0.66,0,0,0,13.44,0,0,1.45,-60.78,0.69,0,0,0,1.72,0,478.21,22.22,41.09,0,0,-112.5,107.65,1,0,0.55,0,1.35,0,0,-0.07,0,0,2.95,6.52,0,1.13,0,0.86,9.18,0,0,6.98,0,0.9,11.32,3.19,6.12,2.07,0,0.66,0,0,0,1.42,0,0,9.8,0,38,0,0,0,0,0.96,0.44,0,0,0,0,0,0,6.12,3.09,4,272.89,232.93,5.38,0.4,0,131.27,0.92,0,9.43,0.81,0.32,0,0,0,9.51,5.43,-6.8,2,0.2,0,0.52,9.18,3.32,0,31.3,0,0,0,45.09,0.56,0,169.48,0.22,1.28,0,0.84,88.6,0.55,0,0,0,-0.39,1.67,0.04,1.69,0,25.83,0,-20.63,0,0.35,0,1,1,0.27,0,0,0,10.04,0,4.62,0,12.32,1.68,0,0,0,2.05,2.75,24.38,0,0,1.25,22.94,1.38,15.79,0.67,0,400000.85,0,0,4.96,0,0,0,2.83,3.3,1.34,2.08,0,0,0,0,0,0,13.11,0.51,0.5,0,4.07,20,0,11.08,1.94,0,0,0,1.58,0,0,0.46,0,1.35,1,0,-0.42,0,0,0.04,0,6.44,0,19.82,0,0.43,950.82,0,0.85,448.98,0,0,0,0,1.15,0,0,0,0.38,0,0,0,11.74,48.57,2,0,0,-12,0,0,0,0,0,0,1,0,0,0,0.4,0,1.24,15,0,0.05,0,36.5,0,0,0,-0.4,0,6.12,0.18,0,0.01,0,0,6.96,0,2.08,0,0.43,31.19,185.05,0,0,0,0.13,2.82,0,0.43,2,3.49,0,0,0,-18.02,0,2.01,0.38,0,3,0,0,0,0,0,0,0,0.59,0,0,0,1.21,2.04,0,-0.96,0,16.58,75.39,3.28,0,0,0.7,0,0,0,0,339.29,0,0,0,14.75,6.13,0,0,0.72,1.19,1.06,2020.13,0,0.27,0,0,0.82,0,0,0.26,-0.01,0,0,0,0.94,3.35,0,0.35,0,0,22.67,-8,0,7.25,-0.64,0,1.32,0.01,101.97,0,7.46,0.54,1,19.72,0.5,0,0,0.62,0,0.12,0.3,0,-0.89,0,1.12,0.06,0,0,1.21,0.8,0,2.2,2.85,0.43,109.76,0,0.84,0,-0.07,0.84,0,0,0,1.63,0,0,0.72,0,32.77,5.19,0,0,389.03,8.03,0,0,0,0,0.89,0,-18.02,5.04,0,0,0,0,0.71,5.67,219.35,5.21,0,0,3.39,6.86,0,4.04,0,0.71,1505.56,0,987.87,0,0,0,7.66,0.5,17.19,-0.07,0,27.09,0.61,0.26,0,0,0,2,3.03,0.6,0,9.18,0,4.15,0.31,0.53,0,0,0.66,0,1.44,1.03,28.38,0,0,0,0,0,3.76,1.35,2.22,0.16,3.39,0,1.21,0,0.48,0,0,1.11,0,0,0.43,0.89,0.39,-0.96,16,0,0,0,0,0,0,0,0,-0.08,0,0.71,0,0,0,0,0,0,0,0,0.44,0.43,0,0.33,9.85,0.41,0,0,0,0.07,0,2.38,0.53,0,0,0.29,0,0,-0.01,0,0,0,0,1.21,0,4.29,0,0,0,0,0,0,-0.68,0,1.03,0,0.01,5.07,0,1506.04,0.42,56.55,0.14,22.67,24,12.05,0,2.45,6,0,0,0,0,0,0.38,0,0,104.19,0.7,2.4,0,0.99,0,-2.07,0,0.47,0,0,26.44,0,0.35,0,12.89,0,0,0.19,0.16,0,0,3.46,0.95,1.91,1.76,0,0,274.88,0,0,11.74,0,0,0,0,0,0,0,0,0,0,2000004.23,0,0,0.43,8.29,0,4.15,0,0.43,3.1,-0.62,171.75,6.82,0,3.51,0.43,0,0,0,0.07,0.08,0,2.27,0.61,1.35,79.34,0.56,1.5,0,0,0,0,0,-0.2,9.99,0.78,0,0.38,0,13.59,0.16,202.28,0,0,0,0,-0.8,0.2,0.36,0,3.32,0.58,0,1.28,0.84,0.43,1.23,0,0,0.16,0.86,0,0,0,-0.02,0,0.2,0,0,0,4,0.49,0,1.93,0.4,181.45,0.67,0.4,30.52,-69.56,0,1.21,0.07,0,4.25,314.67,0.98,16.01,0,1.03,1.61,8.57,169.16,0 +UMLKV0197,T,ETHYL ACETATE,C4H8O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",oxygen compounds,141-78-6,8857,CCOC(=O)C,0.4238,0,0.84,0.4,-7.87,-6.74,0,0.4,0,0,0,0.13,0,76.63,0,0,-0.21,0.48,0,0,0,0.09,0,0.37,0.46,0,0,0.41,0.29,-1.19,0.44,0,0,0,0,1.71,0,0,0,20.75,-5.06,60.96,-0.1,342.12,0,0,0,0,0.07,0.57,0,0,0,0,1.69,13.5,0.58,0,0.76,0,26.36,3,0,0,2,0,3.19,0.27,22.12,0,0,0,13.27,0.08,0,1.24,0,0,0,0,0.73,0.94,0.58,0.66,0,0,0.8,0,0,-6.34,-0.16,0,2.78,172.78,0,0,0,1.02,0,0,23.75,0,0,0,0.39,12.65,28.37,0,0.94,185.56,0.91,0,0,0,5.7,0,-0.21,0,9.14,0,3.32,-0.55,8.25,0,0,205.62,0,3.33,7.13,0,0,0,0,0,0,0,0,-0.12,-1.31,2.03,0,0,13.14,6.29,0.25,-1.2,1,0,6,0.99,114.57,0,0,0,0,0,4,0,0.55,0.13,0,169.68,0,1.78,0,5.45,-2.16,0,0,31,5.57,8.9,0,0,1.43,0.27,1.21,0.08,0,0.54,0,0,0,0,0,156.29,110.61,0,-0.51,2.6,-0.08,0,0,0,0,-1.85,0,2,0,0.08,0,0,0.53,0.56,0,0.58,0,0,0,0,-0.53,0,0,12,149.12,0,7.05,17.94,0,4.75,0.5,0,0.56,0,3.3,0.02,0,0,0,19.25,0,0,0,2.47,9.82,184.92,-0.22,-0.29,0.07,7.45,0,16.85,0,0,1.88,0,3.98,4.39,0,22.5,1.68,1,0.55,0.27,21.71,0.42,0.21,13.08,0,1.33,0,0.75,0,33.01,0.04,2.28,2.04,0,0,-40.61,0,0.94,0,0,93.46,0,0,0.19,0,4.99,0,0.9,0,115.19,0,35.22,38.79,5.12,0,1.52,1.43,0,0.01,0,0.68,0,1.9,0,0,0,0,0.48,0,0,2583.79,39.79,578.39,0.73,20.54,0,0,0,0,0,0,0,0,3.2,0.86,11.57,10.95,0,7.9,0,0,0,0.55,0,0,8.15,0,0,13.52,0.5,0,0,0,0,245.24,1.74,0.08,5.36,0,0,3.56,0.13,0,0,0,0,0,4.49,0,3.21,0,25.63,0,0,0,0,-11.06,0,0,23.07,0,1.87,0,0.83,0,-0.29,0,0.41,0,1.21,0,1.95,1.42,0,0.14,0,1.78,0.02,0,0.08,0.5,10.68,0,0,0,0,0,0,0.27,2.87,0,5.08,0,0.92,0,5.08,0,-233.63,0,4.47,0.41,0,129.44,0,2.94,0,2,0.3,0.14,1.46,0.52,3.43,2.99,0,-0.02,0,0,11.06,0,0.43,4,3.56,0,1664.26,0,0,0.14,4.4,0,0,281.43,10.53,0,0.37,0,-0.04,0,0.75,0.19,0,0.8,0.73,14.86,0,0,0,14.34,0,0,0,0,0,0,0,0,216.25,0,0,2,0,0.69,88.05,0.84,0,0,0,0,22.31,2.54,14.22,0,0,0,0,0,1.21,0.4,0,7.47,127.12,0,0,0,0,656.15,0,0.75,0,0.53,0,3.03,2.1,0,0,0.63,0.13,0.28,2.99,0.22,0,9,20,1.7,0.7,3.04,0.81,0,0,0,0.4,0,0,0,3.52,2.94,2.41,0.46,16.94,2,0.89,0,0.27,0.08,-18.61,0,0.3,0,0,0.4,0,0,0,0.25,3.39,0.36,-0.79,0,0,2,0.6,0,0.1,0,0,0,0,0,0,2.02,0,542.64,8.68,0.14,0.98,3.46,2303.86,0,0.26,-0.32,0,0,2.47,0,0,0,0.64,0.96,0,69.86,7.43,0,34.39,0,0,0,0,2.99,0,0,0,0,6,0.14,1,7.67,0,0,0,0,2375.52,2.09,4.4,0,3.27,26.53,-0.25,0,0,3.28,0,-21.35,0,0,0,0.94,2,3.61,0.08,0,0.02,0,14.54,0,0,2.86,0,0,144.6,2357.42,17.23,0,0,0.51,1.67,3.04,0,5.86,0,0,0,82.5,3.1,1,1.14,0,0.1,0,0.03,2.91,4.21,102.29,0.02,0,0.22,0,0,1.14,0,0.03,2.82,-0.2,0,0,1.7,0,0,0,0.44,28.93,32.76,3.9,0,3.31,4.51,0.94,159.1,0.78,0,0,0,0,33.3,1112.95,0,0,0,6.85,0,0.67,0,1.4,0,2.77,3.75,0.75,0,0,0,0.48,0.59,0,0,0.27,3.41,0,0,0.56,11.06,0,0,3.03,0,0,0,1.81,2.52,2.36,0,0.96,0.64,0,4.97,0,8.13,0,-0.16,-0.64,0,0,0,2.33,0.01,7.6,0,3489.34,0,0,-338.75,0.44,4,0,0,0,0,2,0.08,0.56,0.24,6.72,0,0.38,0,1,0.51,0,0,0,33.4,0,18.34,0.38,0,0,9.82,0.58,0.48,0,0.71,0,0,0,11.06,3.57,10.67,0,0.56,3,1.96,0,0,0,4.59,0.4,1.12,3.1,0.78,7.79,-28.23,0,3,0,0.8,0.45,2.82,0,0,-0.43,5.77,0,29.74,1.11,2.77,2.4,0,0,5.09,0.02,0,0,11.62,0.35,0,1.84,1.39,0,0,0.5,0,0,0.18,-0.16,2.09,5.2,0,0,0,0,0,1.81,2.1,0,1.78,108.42,-0.23,704.1,0,0.68,0.21,0,0.25,0,0,6.19,0,0,0,27.93,31.27,0,-0.19,0,17.19,0,0,1.68,3.79,1.17,0.94,1,0,0,0,1.23,0,3.37,0,946.48,0,0.44,0,-0.06,1.15,0,13.98,0,1.43,0.84,0,0,4.27,0.55,0.42,0.25,1.37,2.77,0.22,0,6,13.6,12.68,8.67,0,0,0,0,0,2.4,2.36,-57.14,15.67,0.96,2.29,0,0.63,2.28,101.02,0.44,0.36,0.4,0.59,0,0,3,0,0,0.18,78.37,0,44.97,7.9,0,0.55,11.67,0,0.06,0,7.35,0,0,-0.02,0,0,0.7,0,0,0,7.44,1.88,26.3,17.18,0,0,1.4,4.96,0,0.02,-0.16,0,0.07,-0.04,-0.31,7.74,4,0,14.11,334.71,0,0,2847.6,0.75,13,0.94,0,5.12,0,0.56,0,0,0,0,0,0,0,0,0,1.61,0,0.29,0,0,2.99,0,-0.52,0.05,-21.34,-0.56,2,0,2.15,0,5.56,0,0,0,0.32,0.96,0.5,0.51,11.89,1.39,0.2,1.77,0.13,0,21.34,0.02,0,0,10.65,0,0,0.42,0,0,0,0,0,0,0,-187.62,0,-0.03,0,0,0,0,1.93,2.15,0,766.15,0,-1.75,0,0,5.56,1.47,0,0,0,3.95,-2.06,4.31,44.08,0,12.12,0.54,961.88,0,0,0,1.32,1.51,0,0.47,0.42,0,0.4,0,-0.47,1.68,0,0,0.5,-1.19,5.2,0.08,3662.05,0.4,0.03,0,0.87,0,0,0,0,-0.01,0,-0.76,0.17,0,14,0,16.87,0,498.94,0,3.69,3.51,9.74,63.75,0,0,0,2.43,0,0,-0.67,-0.93,1.85,0,0.08,0.78,0,0,0,2.86,-0.21,0,0,3.85,4,-0.25,0,8.42,-0.01,0,0.97,0.58,0,0,17.23,0,0.13,0.02,0,0,0,2,1.12,5.02,0,-0.18,0,0.75,0.56,5.88,0,0,2.67,0,0,0.02,18.5,0.93,2.09,2.88,-11.17,0.25,0,0,3.75,0,1.07,0.34,0,0,60.47,-1.09,0,12,0,0,2.51,582.97,0,0,0,6.57,0.56,0,0,0.19,0.6,0.56,82.28,0,1.21,0.82,0,3.2,-0.04,0,0,251.41,102.12,3.04,0,0.75,0.01,0,1.72,0,0,0.47,0,0.29,0.65,269.09,0,0,0,-143.84,0,0,0.35,0,0,0,16.09,0,0,1.54,-167.61,0.55,0,0,0.3,1.81,0.03,629.63,22.22,38.76,0,0,-256.17,164.9,1,0,0.52,0,2.1,0,0,-0.02,0,0,5.55,9.14,0.34,1.14,0,1.18,9.82,0,0,11.36,0,1.12,14.21,3.28,8.68,2.07,0,0.76,0,0,0,1.61,0,0,14.42,0,45.5,3.98,0,0,0,1.03,1.1,0,0,31.08,0,0,0,8.68,3.27,5.33,289.7,292.32,6.15,0.4,0,173.91,1.19,0,11.62,0.88,0.3,0,0,0,12.68,8.88,-9.89,3,0.13,0,0.63,9.82,3.58,0,41.79,0,0,0,50.59,0.67,0,166.46,0.6,1.35,0,0,100.39,1.63,0,5.57,0,-0.63,1.55,0.07,-11.68,0,21.44,0,-21.08,0,0.35,0,1,1,0.27,0,0,0,14.81,0,4.68,0,16,1.14,0,0,0,3.58,3.25,31.99,0,0,1.46,28.54,1.46,19.3,0.75,0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+UMLKV0198,T,N-PROPYL FORMATE,C4H8O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",,110-74-7,8073,CCCOC=O,0.4763,0,1.26,0.36,-8.31,-6.74,0,0.4,0,0,0,0.14,0,80.31,0,0,-0.04,0.37,0,0,0,0.06,0,0.33,0.39,0,0,0,0.25,-1.23,0.43,0,0,0,0,1.4,0,0,0,22.85,-1.06,58.25,0.04,343.1,1,0,0,0,0.28,0.57,0,0,0,0,1.72,15.7,0.58,0,0.74,0,15.79,3,0,0,2,0,3.19,0.27,24.22,0,0,0,10.32,0.08,0,1.24,0,0,0,0,0.73,0.94,0.56,0.66,0,0,0.9,0,0,4.13,-0.16,0,2.85,164.89,0,0,0,8.57,0,0,21.35,0,0,0,0.32,12.55,27.51,0,0.94,106.29,1.26,0,0,0,5.31,0,0,0,10.11,0,3.46,-0.05,7.42,0,0,205.62,0,3.94,6.61,0,0,0,0,0,1,0,0,-0.23,0.04,1.97,0,0,4.58,6.29,0.25,-3.37,1,0.08,6,0.99,7.3,0,0,0,0,0,4,0,0.63,0.15,0,169.68,0,1.95,0.25,6.66,-2.16,0,0,38,4.87,8.75,0,0,1.38,0.27,1.21,0.08,0,0.54,0,0,0,0,0,174.71,110.61,0,0.01,4.22,-0.08,0,0,0,0,-7.89,0,1,0,0.08,0,0,0.52,0.57,0,0.51,0,0,0,0,0.23,0,0,12,149.12,0,10.04,19.88,0,4.75,0.4,0,0.51,0,3.3,0.03,0,0,0,18.2,0,0,0,3,9.34,185.05,-0.2,-0.32,0.15,6.29,0,18.78,0,0,1.54,0,3.84,2.63,0,22.5,1.68,0,0.51,0.27,21.17,1.15,0.21,13.08,0,1.82,0,0.64,0,36.22,-0.07,2.91,1.87,0,0,-173.51,0,1.03,0,0,140.03,0,0,0,0,4.83,0,0.87,0,105.29,0,35.3,25.64,19.69,0,1.28,1.48,0,-0.03,0,0.63,0,1.97,0,0,0,0,0.9,0,0,1506.04,44.55,358.4,0.86,21.94,0,0,0,0,0,0,0,0,5,0.83,15.09,7.75,0,7.91,0,0,0,0.42,0,0,8.15,0,0,15.72,0,0,0,0,0,288.08,0.51,0,4.56,0,0.01,2.97,0.08,0,1,0,0,0,4.47,0,3.03,0,27.58,0,0,0,0,-11.06,0,0,23.04,0,1.52,0,0.86,0,-0.29,0,0.43,0,1.21,0,1.95,3.09,0,0.16,0,1.81,0.03,0,0.08,0.5,10.84,0,0,0,0,0,0,0.38,3.19,0,5.17,0,0.97,0,5.17,0,78.67,0,4.36,0.36,0,131.01,0,2.88,0,2,0.54,0.16,-0.42,0.79,3.3,3.18,0,-0.02,0,0,12.11,0,0.85,4,3.16,0,1110.31,0,0,0.13,4.3,0,0,34.37,12.03,0,-0.09,0,-0.02,0,0.74,0.19,0,1.09,0.81,9.75,0,0,0,16.51,0,0,0,0,0,0,0,0,253.37,0,0,2,0,0.66,88.05,0.76,0,0,0,0,22.31,2.48,13.64,0,0,0,0,0,1.21,0.6,0,7,274.88,0,0,0,0,667.86,0,1.28,0,0.44,0,3.35,5.8,0,0,0.61,0.17,-0.71,3.05,0.19,0,24,18,1.71,0.57,2.97,0.95,0,0,2.02,0.37,0,0.83,0,3.21,2.92,2.05,0.46,17.93,3,0.91,0,0.27,0,3.04,0,0.1,0,0,0.4,0,0,0,0,3.5,0.36,-0.36,0,0,3,0.76,0,-0.01,0,0,1.35,0,0,0,2.44,0,542.64,9.65,0.16,0.97,3.41,2421.73,0,0.25,-0.34,0,0,2.65,0,0.09,0,0.6,0.63,0,64.8,7.88,0,42.48,0,0,0,0,2.91,0,0,0,0,6,0,0.67,7.67,0,0,0,0,2375.52,2.4,4.3,0,3.09,25.88,-0.3,0,0,3.08,1.1,-1.97,0,0,0,0.94,2,3.5,0.4,0,0.03,0,14.18,0,0,3.19,0,0,95.95,2357.42,19.57,0,0,0,2.46,2.94,0,5.46,0,0,0,72.75,3.91,4,2.28,0,0.08,0,-0.08,5.24,4.5,90.82,0.02,0,0.21,0,0,1.03,0,0.04,2.34,-0.24,0,0,0.51,0,0,0,0.22,27.74,33.82,3.37,0,3.32,4.07,0.94,287.88,0.79,0,0,0,0,28.97,915.21,0,0,0,6.42,0,0.63,0,2.07,0,2.71,3.41,3.73,0,0,0,0.55,0.85,0,0,-0.39,2.24,0,0,0.57,12.11,0,0,2.97,0,0,0,1.82,2.52,2.38,0,0.96,0.61,0,4.37,0,7.59,0,0.09,-0.76,0,0,0,1.09,0,7.6,0,3878.01,0,0,115.14,0.49,4,0,0,0,0.83,3,0.04,0.57,0.08,8.09,0,0.31,0,1,0,0,0,0,29.22,0,20.05,0.39,0,0,9.34,0.5,0.77,0,0.83,0,0,0,12.11,2.89,17.36,0,0.5,3,1.66,0,0,0,2.99,0.4,1.12,3.92,0.84,7.78,6.4,0.46,3,0,0.8,0.36,2.34,0,0,-0.43,6.1,0,22.65,1.06,2.91,4.43,0,0,4.32,0.02,0,0,10.03,0.39,0,1.77,1.39,0,0,0.5,0,0,0.24,-0.13,2.35,41.56,0,0,0,0,0,1.59,2.02,0,1.84,108.42,-0.05,669.62,0,0.53,0.39,0,0.13,0,0,6.1,0,0,0,-11.68,5.73,0,-0.38,0,19.12,0,0,0.88,2.92,1.17,0.94,1,0,0,0,1.23,0,3.23,0,988.71,0,0.44,0,0.04,0,0,13.98,0,1,0.44,0,0,4.6,0.58,0.42,0.17,0.76,2.91,0.11,0,6,13.6,13.66,9.64,0,0,0,0,0,2.4,2.29,-92.26,15.67,0.96,2.13,0,0.67,2.59,101.26,0.44,0.36,0.4,0.52,0,0,2.86,0,0,0.54,78.37,0,44.97,7.9,0,0.52,14.14,0,0,0,7.33,0,0,-0.02,0,0,0.13,0,0,0,7,1.54,26.3,19.11,0,0,1.43,3.77,0,0,-0.38,0,-0.02,-0.08,-0.55,7.74,2.94,0,13.7,492.71,0,0,2882.26,0.84,13,0.94,0,5.34,0,0.57,0.02,0,0.04,0,0,0,0,0,0,1.61,0,0.28,0,0,2.8,0,-0.52,-0.08,-22.09,-0.68,2,0,3.71,0,4.85,0,0,0,0.56,1.26,0.5,0.47,11.99,1.95,0.2,1.74,0.01,0,18.98,0.16,0,0,7.94,0,0,0.39,0,0,0,0,0,0,0,-154.27,0,-0.03,0,0,0,0,1.93,2.66,0,719.21,0,-1.75,0,0,5.24,1.61,0,0,0,3.41,1.2,5.32,45.5,0,10.46,0.54,961.88,0,0,0,1.27,1.51,0,0.24,0.33,0,0.34,0,0.21,1.76,0,0,0.31,-1.11,4.64,0,3635.81,0.4,1.14,0,0.83,0,0,0,0,-0.01,0,-0.76,-0.14,0,14,0,18.8,0,480.57,0.83,4.04,4.45,13.77,62.06,0,0,0,2.43,0,0,-0.51,0.13,2.19,0,0.08,0.84,0,0.05,0,3.19,0.46,0,0,2.29,5,-0.25,0,7.27,0.02,0,0.97,0.54,0,0,19.57,0,0.13,0,0,0,0,3,1.26,5.02,0,-0.08,0,0.75,1.04,5.84,0.43,0,2.67,0,0,0.01,18.5,1.24,2.37,2.87,-12.46,0.36,0,0,3.31,0,0.73,0.99,1,0,48.57,-1.09,0,12,0,0,2.55,616.79,0.2,0,0,-5.56,0.58,0,0,0.14,0.76,0.57,81.75,0,1.21,0.63,0,2.92,-0.18,0,0,-70.09,102.12,3.22,0,0.84,0.42,0,0.65,0,0,1.16,0,0,0.88,269.98,0,3.31,0,-143.84,0,0,0.99,0,0,0,14.18,0,0,1.29,-112.11,0.63,0,0,-0.51,1.81,1.27,629.63,22.53,38.76,0,0,-35.49,170.68,2,0,0.52,0,2.02,0,0,-0.03,0,0,4.83,10.11,-0.39,1.11,0,0.76,9.34,0,0,10.14,0,1.01,14.21,3.33,9.65,2.1,0,0.74,0,0,0,1.43,0,0,17.64,0,52.5,2.69,0,0,0,0.87,1.26,0,0,56.55,0,0,0,9.65,3.2,5.33,294.56,296.04,5.83,0.4,0,174,1.02,0,11.62,1.04,0.32,0,0,0,13.66,7.79,-9.89,2,0.15,0,0.5,9.34,3.58,0,44.55,0,0,0,41.6,0.68,0,165.26,0.21,1.23,0,0.83,91.24,0.4,0,2.54,0,0.14,1.26,0.04,3.42,0,17.34,0,-34.72,0,0.35,0,1,1,0.27,0,0,0,18.02,0,4.77,0,16,2.45,0,0,0,3.08,3.25,40.74,0,0,1.35,30.77,1.22,19.3,0.74,0,3.16,0,0,7.31,0.82,0,0,3.98,3.47,1.85,2.75,0,0,0,0,0,0,17.93,0.51,0.5,0.45,4.67,35,0,13.84,3.18,0,0,2.85,2.97,0,0,0.56,0,2.02,1,0,-0.27,0,0,0.09,0,9.8,0,28.11,0,0.46,1097.12,0,0.79,530.63,0,0,0,0,1.5,0,0,0,0.31,0,0,0,19.89,70.88,2,0,0,-6.82,0,0,0,0,0,0,0.57,0,0,0,0.08,0,0.9,21,0,0,0,51.5,0,0,0,0.21,0,9.64,0.13,0,0,0,0,0.32,0,3.16,0,0.46,133.26,167.34,0,0,0,0.67,4.31,0,0.79,1.87,3.57,0,0,0,-21.63,0,3.14,0.33,0,4,0,0,0,0,0,0,0,1.01,0,-0.03,0,1.22,2.23,0,-1.11,0,24.22,92.68,3.4,2.13,0,0.68,0,0,0,0,987.87,0,0,0,29.1,9.65,0,0,0.79,1.14,0.79,2673.12,0,0.27,0,0,0.8,0,0,0.63,0.05,0,0,0,0.01,4.56,0,0.25,0,0.4,23.32,-8.91,0,1.77,-0.46,0,1.25,0.01,135.03,0,6.59,0.52,1.55,21.23,1.65,0,0,0.58,0,0.13,0.25,0,-0.49,0,1.14,0.05,0,0,1.21,2.38,0,-3.06,3.18,0.43,96.07,0,0.63,0,-0.06,0.83,-0.01,0,0,1.71,0,0,0.91,0,50.82,9.06,0,0,450.73,7.86,0,0,0,0,1,0,-21.63,5.71,0,0,1.24,0,1,6.29,241.32,9.06,0,0,4.55,10.01,0,4.34,0,0.96,1938.6,0,1729.19,0,0,0,8.1,0.5,16.7,0.1,0,36.58,0.75,0.3,-1.79,0.06,0,2,2.8,0.72,0,9.34,0,4.3,0.24,0.55,0,0,0.66,0,1.38,1.82,38.03,0,0,0.25,1.86,0,4.08,1.42,3.38,0.3,4.59,0,1.21,0,1.45,0,0,1.67,0.05,0,0.46,0.64,0.4,-1.11,17.5,0,0,0,0,0,0,0,0,-0.04,0,0.93,0,0,0,0,0,1.18,0,0,0.42,0.44,51.43,0.52,9.66,-0.42,0,0,0,0.07,0,2.74,0.51,0,0,0.31,0,0,0.05,0,0,0,0,1.21,0,4.65,0,0,0,0,0,0,0.74,0,1.02,0,0.24,4.42,0,3144.77,0.42,109.76,-0.12,23.32,38,19.13,0,-3.8,8,0,0,0,0,0,0.61,0,339.29,97.17,0.78,3.18,0,1.33,0,-1.54,0,0.51,0,0,33.65,0.02,0.32,-10.74,20.11,0,0,0.13,-0.13,0,0,3.53,1.14,2.37,1.95,0,0,461.51,-0.3,0,18.79,0,0,0,0,0,0,0,0,0,0,18.98,0,0,0.46,12.11,0,4.3,0,0.47,3.81,-0.71,168.61,-17.14,0,3.54,0.46,0,0,0,0.06,0.64,0,3.01,1.53,1.71,73.99,0.56,1.5,0.07,0,0,0,0,-0.25,15.71,0.59,0,0.27,0,14.65,-0.38,257.15,1,0,0,0,-0.8,0.16,0.38,0,4.04,0.58,0,1.8,0.83,0.46,1.97,0,0,0.15,0.94,0,0,0,0,0,0.15,0,0,0,5,0.61,0,2.2,0.4,180.31,0.63,0.42,29.04,-122.42,0,1.21,0.17,0,3.4,316.82,1.12,16.01,1.2,1.3,1.79,30.54,168.39,0 +UMLKV0199,T,VINYL ACETATE,C4H6O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",,108-05-4,7904,CC(=O)OC=C,0.3902,0,0.76,0.19,-6.09,-6.12,0,0.45,0,0,0,0.16,-0.01,93.96,0,0,-0.25,0.6,0,0,0,0.09,0,0.17,0.41,0,0,0.41,0.24,-2.3,0.44,0,0,0,0,0.79,0,0,0,19.42,-4.9,60.96,-0.11,343.48,2,0,0,0,0.01,0.62,0,0,0,0,1.66,12.12,0.58,0,0.83,0,18.62,3,0,0,2,0,3.18,0.54,22.12,0,0.62,0,19.64,0.08,0,1.52,0,0,0,0,0.76,0.94,0.68,0.81,0,3.16,0.75,0,0,-5.46,-0.16,0,2.57,161.2,0,0,0,1.02,0,0,25.53,0,0,0,0.06,12.22,25.51,0,0.94,172.62,1.03,0,0,0,5.7,0,-0.33,0,8.19,0,3.33,-0.47,8.67,0,0,222.15,0,3.98,7.13,0,0,0,0,0,1,0,0,-0.1,-1.45,2.13,0,0,11.49,7.17,0.25,-1.6,2,0,6,1.01,59.5,0,0,0,0,0,4,0,0.78,0.16,0,192.78,0,1.32,0,5.23,-2.16,0,0,31,3.17,8.94,0,0,1.37,0.27,1.21,0.08,0,0.59,0,0,0,0,0,153.78,97.18,0,-0.72,3,-0.09,0,0,0,0,-2.1,0,1,0,0.08,0,0,0.59,0.46,0,0.58,0,0,0,0,-0.61,0,0,9,148.4,0,4.38,16.03,0,6.25,0.5,0,0.29,0,3.5,0,0,0,0,17.37,0,0,0,2.64,9.75,184.92,0.01,-0.36,0.01,7.15,0,14.93,0.56,0,2,0,3.31,3.1,0,22.57,1.68,3,0.38,0.27,21.11,0.16,0.28,13.73,0,2.34,0,0.75,0,36.78,0.05,2.72,1.76,0,0,-33.58,0,0.94,0,0,69.75,0,0,0.19,0,4.99,0,0.75,0,141.63,0,34.25,47.24,5.65,0,1.47,1.42,0,0.03,0,0.81,0,1.55,0,0,0,0,0,0,0,1690.73,36.26,695.61,0.8,16.44,0,0,0,0,0,0,0,0,3.2,0.21,12.63,7.97,0,8.13,0,0,0,0.24,0,0,7.36,0,0,12.14,0.5,0,0,0,0,280.2,1.64,0.08,4.72,0,0,3.61,0.09,0,0,0,0,0,4.5,0,2.9,0,23.73,0,0,0,0,-11.06,0,0,23.12,0,1.59,0,0.94,0,-0.04,0,0.39,0,1.21,0,2.08,0.86,0,0.01,0,1.78,0,0,0.08,0.5,10.68,0,0,0,0,0,0,0.27,2.55,0,5.08,0,0.78,0,5.08,0.56,-299.63,0,4.87,0.42,0,152.68,0,1.7,0,2,0.22,0.01,1.35,0.58,3.43,3.02,0,-0.01,0,0,11.06,0,0.62,3,3.56,0,1109.51,0,0,0.02,4.17,0,0,255.37,13.19,0,0.46,0,-0.05,0,0.82,0.28,0.01,0.72,0.79,7.54,0,0,0,12.97,0,0,0,0,0,0,0,0,229.19,0,0,2,0,0.78,86.04,0.95,0,0,0,0,21.69,1.44,13.92,0,0,0,0,0,1.21,0.4,0,7.47,95.84,0,0,0,0,623.85,0,0.74,0,0.51,0,2.71,14.8,0,0,0.73,0.61,0.42,3.03,0.07,0,6,20,1.69,0.17,1.77,0.72,0,0,0,0.57,0,0.56,0,0.97,3.19,2.07,0.45,16,2,0.83,0,0.27,0.08,-21.81,0.15,0.3,0,0,0.4,0,0,0,0.25,4.35,0.39,-0.76,0,0,2,0.74,0,0.1,0,0,0,0,0,0,1.85,0,477.46,7.72,0.01,0.74,3.48,1982.78,0,0.25,-0.29,0,0,2.41,0,0.05,0,0.73,0.56,0,54.28,7.47,0,37.97,0,0,0,0,3.01,0,0,0,0,6,0.14,1,7.79,0,0,0,0,2313.35,2.79,4.17,0,2.27,26.74,-0.35,0,0,1.53,0,-18.59,0,0,0,1.16,2,3.61,0.08,0,0,0,14.61,0,0,2.55,0,0,200.02,1987.59,17.23,0,0,0.54,1.29,3.04,1.01,5.86,0,0,0,78.83,4.22,1,0.82,0,0.06,0,0.16,2.37,1.67,87.56,0,0,0.04,0,0,1.16,0,0.06,2.75,-0.11,0,0,1.6,0,0,0.05,0.44,30.51,36.35,4.55,0,3.33,4.83,0.94,175.68,0.84,0,0,0,0,19,1069.56,0,0,0,6.85,0,0.6,0,1.38,0,1.59,4.39,0.34,0,0,0,0,0.62,0,0,0.11,4.65,0,0,0.46,11.06,0,0,1.77,0,0,0,1.87,2.85,2.25,0,0.96,0.74,0,4.39,0,8.13,0,-0.4,-0.99,0,0,0,0.18,0.01,7.06,0,2411.36,0,0,-254.93,0.44,3,0,0,0,0.68,0,0.08,1.09,0.25,6.72,0,0,0,3,0.54,0,0,0,19,0,20.36,0.31,0,0,9.75,0.58,0.44,0,0.73,0,0,0,11.06,2.97,14.66,0,0.55,3,1.75,0,0,0,4.03,0.4,1.22,3.34,0.84,7.75,-28.33,3.16,5,0,0.6,0.08,2.75,0,0,-0.42,5.45,0,18.75,1.13,2.77,1.85,0,0,4.42,0.02,0,0,10.42,0.25,0,1.84,1.95,0,0,0.5,0,0,0.16,-0.16,2.03,5.74,0,0.69,0,0,0,1.4,1.77,0,1.46,92.14,-0.31,714.89,0,0.09,0.15,0,0.25,0,0,6.56,0,0,0,38.02,42.56,0,-0.29,0,15.27,0,0,0.15,5.04,0.88,0.94,1,0,0,0,1.16,0,3.72,0,1045.14,0,0.44,0,-0.14,1.15,0,12.64,0,1.24,0.76,0,0,3.95,0.55,0.42,0.02,1.59,2.77,0.28,0.56,6,11.87,11.73,7.71,0,0,0,0,0,2.4,1.32,-52.84,14.64,0.96,1.95,0,0.85,2.51,114.09,0.46,0.41,0.4,0.13,0,0,3.02,0,0,0.15,91.26,0,46.39,8.1,0,0.13,18.94,0,0.03,0,4.63,0,0,-0.05,0,0,0.92,0,0,0,7.44,2,26.3,15.26,0,0,1.4,3.12,0,0.02,-0.25,0,0.1,-0.06,-0.14,7.68,2.67,0,11.34,416.36,0,0,2442.86,0.82,11,0.94,0,5.65,0,0.46,0,0,0,0,0,0,0,0,0,1.79,0,0.24,0,0,2.52,0,-0.56,0.09,-17.85,-0.61,2,0,1.85,0,3.17,0,0,0.05,0.62,1.1,0.5,0.46,11.79,1.32,0.21,1.71,0.09,0,21.34,0.35,0,0,8.64,0,0,0.09,0,0,0,0,0,0,0,-183.01,0,-0.02,0,0,0,0,1.69,0.69,0,818.18,0,-0.25,0,0,5.56,1.47,0,0,0,4.62,-4.45,6.46,47.83,0,10.89,0.54,937.66,0,-0.01,0,1.1,1.31,0,0.47,0.06,0,0.15,0,-0.5,1.62,0,0,0.5,-2.88,5.61,0.08,2615.87,0.45,0.61,0,0.68,0,0,0,0,-0.01,0,-0.37,0.23,0,12,0,14.95,0,503.83,0.68,3.69,5.16,5.92,54.96,0,0,0,2.13,0,0,-0.69,-1.56,1.44,0,0.74,0.82,0,0,0,2.54,3.93,0,0,2.64,4,-0.24,0,11.24,-0.03,0,0.99,0.14,0,0,17.23,0,0.14,0.02,0,0,3.16,2,1.22,5.02,0,-0.22,0,0.25,0.46,7.25,0,0,2.67,0,0,0.01,16.28,0,2.01,2.95,-14.39,0.25,0,0,4.93,0,1.22,0.3,1,0,40.31,-0.98,0,9,0,0,2.96,604.61,0.11,0,0,9.25,0.6,0,0,0.2,0.76,0.46,87.03,0,1.21,0.56,0,1.28,-0.05,0,0,228.13,87.89,1.14,0,0.84,0.15,0,1.61,0,0,0.56,0,0.29,0.49,287.1,0,0,0,-121.69,0,0,0.3,0,0,0,14.61,0,0,1.28,-143.89,0.75,0,3.16,0.36,1.72,0.68,556.67,24.9,39.79,0,0,-167.28,121.44,0,0,0.61,0,1.77,0,0,-0.01,0,0,3.17,8.19,0.31,1.65,0,1.26,9.75,0,0,10.23,0,1.11,12.32,3.3,7.72,2.12,0,0.82,0,0,0,1.61,0,0,15.32,0,45.33,3.61,0,0,0,0.82,1.28,0,0,31.08,0,0,0,7.72,3.24,5.33,344.64,247.01,6.15,0.4,0,130.04,1.17,0,9.43,0.6,0.26,0,0,0,11.73,7.99,-4.11,1,0.15,0,0.62,9.75,3.58,0,36.26,0,0,0,66.85,0.76,0,163.49,0.72,1.14,0,0.68,141.39,1.91,0,3.75,0,-0.61,1.03,0,-21.4,0,17.81,0,-18.02,0,0.35,0,1,2,0.27,0,0,0,15.85,0,4.15,0,15.11,0.77,0,0,0,2.94,3.25,32.68,0,0,1.41,27.25,1.2,17.51,0.82,0,3.56,0,0,6.97,0.14,0,0,4.3,3.37,1.39,2.53,0,0,0,0,0,0,16,0.63,1.5,0.6,0.87,32,0,12.08,2.65,0,0,0.93,1.3,0,0,0.28,0,1.77,2,0,-0.14,0,0,-0.54,0,4.91,0,24.26,0,1.1,1095.09,0,1.04,534.36,0,0,0,0,1.15,0,1,0,0.46,0,0,0,13.2,74.69,2,0,0,-9.91,0,0,0.11,0,0,0,0.46,0,0,0,0.08,0.01,0.86,21,0,0.07,0,65.17,0,0,0,-0.54,0,7.72,0.15,0,0.01,0,0,4.25,0,4.13,0,0.22,47.97,169.07,0,0,0,0.23,4.25,0,0.69,1.64,3.55,0,0,0,-1.55,0,3.62,0.14,0,5,0,0,0,0,0,0,0,0.95,0,0.31,0,1.21,3.43,0,-2.86,0,22.12,90.05,3.37,2.86,0,0.85,0,0,0,0,830.96,0,0,0,19,7.73,-0.33,0,0.72,1.22,1.54,2443.64,0,0.25,0,0,0.83,0,0,0.28,-0.29,0,0,0,0.21,5.25,0,0.29,0,0.49,25.14,0.33,1,1.84,-0.46,0,1.18,0.04,84.18,0,13.75,0.69,1.09,21.76,0,0,0,0.63,0,0.08,0.5,0,0.04,0,1.26,0.02,0,0,1.21,0.75,0,8.57,3.02,0.45,166.3,0,1.67,0,-0.05,1.25,0.01,0,0,1.73,1,0,0.65,0,28.7,8.07,0,0,473.6,7.99,0,0,0,0,1.03,0,-1.55,5.54,0,0,0.86,0,0.7,7.15,256.79,8.07,0,0.29,5.5,9.95,0,4.62,0,0.87,1632.35,0,1496.68,0,0,0,8.11,0.5,17.46,-0.12,0,32.72,0.7,0.19,1.2,0.01,0,2,5.27,0.69,0,9.75,0,4.17,1.09,0.62,0,0,0.84,0,1.46,2.34,34.17,0,0,0,0.99,0,4.29,1.48,4.28,0.63,5.37,0,1.21,0,0,0,0,1.93,0,0,-0.33,2.25,0.46,-2.87,19.17,0,0,0,0,0,0,0,0,-0.07,0,1.26,0,0,0,0,0.54,0.01,1,0,0.45,0.47,6.1,0.57,9.81,-0.3,0,0,0,0.21,0,2.48,0.64,0,0,0.14,0,0,-0.55,0,0,0.14,0,1.21,0,4.88,0,0,0,0,0,0,-1.03,0,1.03,0,0.04,5.48,0,1384.06,0.44,83.1,0.5,25.14,30,15.28,0,-3.02,6,0,0,0,0,0,0.54,0,186.5,156.21,0.85,2.74,0,1.15,0,-1.46,0,0.12,0,0,33.51,-0.08,0.29,7.22,16.26,0,0,0.13,0.61,0,0,3.55,0.65,2.13,1.32,0,0,425.2,0.96,0,14.94,0,0,0,0,0,0,0,0,0,0,21.34,0,0,1.1,11.06,0,4.17,0,0.47,3.6,-1.17,172.24,-18.3,0,3.98,1.1,0,0,0,0.06,0.36,0,2.59,1.39,2.18,85.24,0,3,0.13,0,0,0,0,-0.15,12.13,1.28,0,0.27,0,14.95,-0.39,214.04,0,0,0,0,-0.8,0.21,0.27,0,3.69,0.61,0,1.12,0.68,-0.33,1.85,0,0,0.04,0.81,0,0,0,-0.1,0.05,0.15,0,0,0,5,0.72,0,2.26,0.4,179.24,0.54,0.4,44.56,148.05,0,1.21,0.12,0,3.75,446.82,0.95,16,0.55,0.74,2.2,9.58,165.63,0 +UMLKV0200,T,METHYL N-BUTYRATE,C5H10O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",,623-42-7,12180,CCCC(=O)OC,0.5276,0,1.63,0.49,-7.99,-6.63,0,0.4,0,0,0,0.1,0,57.14,0,0,-0.03,-0.29,0,0,0,0.11,0,0.45,0.53,0,0,0.29,0.31,-1.31,0.38,0,0,0,0,1.95,0,0,0,24.9,-0.89,65.91,-0.02,339.25,0,0,0,0,0.36,0.96,224.98,0,0,0,1.77,19.91,0.55,0,0.85,0,27.65,5,0.67,60.47,2,0,3.22,0.27,29.73,0,2.06,0,13.1,0.08,0,1.21,0,0,0,0,0.72,0.11,0.55,0.65,0,0,0.8,0,0,-2.46,-0.13,0,3.22,201.33,0,0,0,6.56,0,0,22.19,0,0,0,0.09,15.16,47.8,0,0.94,163.16,0.63,0,0,0,7.08,0,-0.12,0,13.1,0,3.77,-0.32,7.64,0,0,207.88,0,4.08,7.49,0,0,0,6.96,0,0,0,0,-0.36,-0.33,2.81,1.13,0,8.85,6,0.22,-1.84,1,0.08,7,0.98,-15.89,0,0,0,0,0,5,0,0.52,0.1,0,168.31,0,1.94,0.2,7.73,-2.16,0,0,45,3.35,9.34,0,0,1.44,0.27,1.21,0.4,0,0.54,0,0,0,0,0,169.34,131.59,0,-0.1,2.78,-0.07,0,0,0,0,-1.4,0,2,30.11,0.08,0,0,0.69,0.58,0,0.54,0,0,0,0,-0.1,0,0,15,148.23,0,10.81,25.85,0,5.25,0.4,0,0.71,0,3.56,0.03,0,0,0,31.02,0,0,0,3.66,10.19,169.02,-0.32,-0.4,0.04,8.08,0,24.87,0,0,1.79,0,4.9,3.95,0,25.89,1.79,1,0.62,0.27,25.35,0.19,0.14,12.49,0,2.19,0,0.7,0,30.21,0.02,3.29,2.21,0,0,-39.18,0,1.26,0,0,191.16,0,0,0.16,0,5.7,0,1.1,0,122.12,0,36.49,31.02,9.19,0,1.46,1.56,0,-0.01,0,0.71,0,2.38,0,0,0,0,0.87,0,0,3113.02,55.98,461.6,0.79,29.1,0,0,0,0,0,0.29,0,0,4.17,0.85,21.17,14.23,0.04,7.73,0,0,0,0.69,0,0,9.95,0,0,19.92,1.41,0,0,0,0,460.54,0.94,0.06,7.07,0,0.29,3.88,0.26,0,2,0,0,0,4.06,0,4.43,0,32.69,0.66,0,0,0.26,-9.15,0,0,24.76,0,2.06,0,0.94,0,-0.32,0.87,0.4,0,1.21,0,2.08,1.33,0,0.19,1,1.81,0.03,0,0.08,0.5,12.67,0,0.41,0.48,0,0,0,0.63,3.61,0,5.08,0,1.33,0,5.08,0,2.03,279.75,4.92,0.38,4.23,137.47,0,3.8,0,2,0.75,0.19,-0.37,1.06,3.61,3.29,0,-0.02,0,0,14.86,31.08,0.49,5,3.49,0,2028.24,0,0,0.15,4.35,0,6.96,-132.65,17.97,0,-0.06,0,-0.01,0,0.85,0.16,0,0.92,0.86,8.26,0,0,0,20.44,0,0,0,0,0,0,0,0,415.44,0,0.02,3,0,0.81,102.07,0.76,0,0,0.2,0,26.92,3.42,14.54,0,0,0,0,0,0.27,0.5,0,7.8,307.66,0,0,0,0,1060.76,0,0.76,0,0.48,0,3.73,1.63,0,0,0.77,0.31,0.07,3.03,0.22,0,18,24,1.76,0.64,3.89,1.13,0,0,0.05,0.39,0,0,0,4.52,2.74,2.48,1.47,20.09,3,1,0,0.4,0.06,-4.86,1.3,0.25,0,0,0.33,0.48,0,0,0.2,3.14,0.33,-0.21,0,0,4,0.81,0,0.03,0,0,0.77,0,0,0,2.73,0,629.82,12.69,0.19,1.33,3.52,3541.48,0,0.28,-0.35,0,0,2.85,0,0.36,0,0.77,0.79,0,64.32,7.79,0,41.07,0,0,0,0,2.96,0,0,0,0,7,0.11,0.67,8.01,0,0,0,1.02,2861.2,2.13,4.35,0,4.36,28.55,-0.31,0,0,4.18,0.69,-11.83,0,0,0,0.94,2,3.85,1.09,0,0.03,0,15.16,0,0,3.61,2.5,0,135.1,2854.05,22.56,0,0,0.51,3.36,3.22,2.79,6.15,0,0,0,85.42,6.46,1.5,1.1,0,0.1,0,-0.02,4.05,6.8,119.97,0.02,0,0.05,0,0,1.05,0,0.03,3.19,-0.34,0,0,0.94,0,0,0,0.67,29.45,38.51,5.99,0,3.43,6.25,0.94,457.47,0.87,0,0,0,0,23.44,1262.78,0,0,0,7.23,0,0.68,0,1.58,0,3.64,5.85,3.93,25,0,0,0.54,0.8,0,0,-0.19,2.89,0,0,0.58,14.86,271.03,0,3.89,0,0,0,1.89,2.15,2.86,0,0.92,0.77,0,6.54,0,8.59,0,-0.03,-0.66,0,0,0,0.47,0.01,9.14,0,4834.76,0,0,-217.22,0.78,5,0,0,0,0,3,0.05,0.58,0.15,6.92,0,0.31,0,1,0.51,0,0,0,23.45,0,23.74,0.4,1664.26,0,10.19,0.7,0.65,0,0.63,0,0,0,14.86,5.76,13.95,0,0.54,5,2.32,0,0,0,2.22,0.4,1.14,4.78,0.81,7.96,-9.05,0,3,0,0.83,0.39,3.19,0,0,-0.34,5.83,0,23.47,1.05,3.31,3.36,0,0,6.65,0.02,0,0,15.33,0.68,0,2.24,1.61,0,0,0.5,0,0,0.22,-0.15,2.58,42.27,0,2.21,0,0,0,2.02,2.21,0,1.28,131.45,-0.03,814.83,0,0.14,0.29,0,0.25,0,0,7.73,6.72,0,9,-2.51,-11.05,0,0.09,0,25.24,0,0,0.34,3.56,1.17,0.94,1,0,0,0,1.86,0,3.23,0,990.54,0,0.45,0,-0.01,0.82,0,17.07,0,1.36,-0.71,0,0,4.67,0.55,0.42,0.1,0.94,3.31,0.19,0,7,16.33,16.23,12.69,0,0,0,0,0,2.56,3.25,-87.7,19.35,0.92,2.46,0,0.68,4.82,97.58,0.44,0.33,0.4,0.4,0,0,2.94,0,0,0.71,73.14,0,45.92,7.74,0,0.41,10.95,0,0.08,0,8.37,0,0,-0.01,0,0,-0.24,0,0,0,7.89,1.79,26.3,25.23,0,0,1.52,3.35,0,0.02,0.14,4,-0.01,0.02,-0.9,7.73,9.35,0,20.79,490.16,0,0,3849.21,0.81,16,0.94,0,5.92,0,0.58,1.18,0,0.03,0,0,1286.97,0,0,0,2.08,0,0.35,0,0,3.75,0,-0.41,0.01,-19.26,0.31,2,0,2.97,0.01,3.35,0,0,0.5,0.4,0.67,0.5,0.46,12,1.4,0.2,2.4,-0.01,0,24.43,0.21,0,0.47,12.28,0,0,0.29,0,0,0,0,0,0.87,0,-109.96,0.03,-0.04,0,0,0,0,1.84,3.6,0,844.85,0,-2.25,0.24,0,5.88,1.65,0,0,0,6.08,-0.45,4.54,50.25,0,16.05,0.54,1130.36,0,0,0,1.62,1.51,0,0.44,0.23,0,0.37,0,-0.09,1.8,0,0,0.42,-1.18,7.19,0.06,4591.76,0.53,1.18,0,0.8,0,0,0,0,-0.01,0,-0.76,0.05,0,17,0,24.89,0,478.95,0,4.25,7.16,14.56,83.55,0,0,0,2.75,0,0,-0.62,-0.17,3.29,0,0.08,0.81,0.15,0.1,0,3.6,-0.12,0,0,1.41,5,-0.2,0,6.79,-0.04,0,0.96,0.43,0,0,22.56,0,0.11,0.02,0,0,0,3,1.38,6.02,0,-0.04,0,0.8,1.6,5.09,1.15,1.85,3.17,0,0,0.04,23.52,1.19,2.6,2.89,-14.65,0.3,0,0,3.05,0,0.9,1.02,0,0,83.02,-1.08,0,15,0,0,2.87,617.02,0.44,0,0,1.71,0.56,0,0,0.12,0.81,0.15,86.53,0,1.21,0.79,0,4.84,-0.03,0,0,-30.1,123.9,4.69,0,0.81,0.71,0,1.05,0.08,0,1.09,0,0.41,0.61,275.09,0.26,0.11,0,-146.42,0,0,1,0,0,7.07,15.16,0,0,1.65,-263.77,0.52,0,0,0.14,1.88,1.28,780.58,22.57,37.05,0,0,-283.81,221.43,2,0,0.5,0,2.21,184.92,0,-0.04,0,0,3.35,13.1,0.19,1.13,0,0.87,10.19,0,0,15.03,0,1.08,17.1,3.43,12.69,2.09,0,0.85,0,0,0,1.59,0,0,25.2,0,85.5,-3.98,0,0,0,1.01,0.93,0,0,72.91,0,0,0,12.69,3.27,3.84,311.91,357.86,6.54,0.4,0,216.5,1.13,0,13.81,1.25,0.26,0,0,0,16.23,11.52,-12.1,1,0.09,0,0.57,10.19,3.81,0,55.98,0,0,0,45.1,0.81,0,163.99,0.32,1.44,0,0,117.4,1.13,0,2.03,0,-0.2,2.05,0.02,0.07,0,40.3,0,-36.39,0,0.35,0.07,1,1,0.27,0,0,0,25.61,0,4.78,0,19.68,1.11,0,0,0,4.47,3.75,55.98,0,0,1.45,31.14,1.55,22.66,0.84,0,3.49,0,0,10.07,0.31,0,0,5.75,4.4,2.46,3.42,0,0,0,0,0,0,20.09,0.5,1.5,-0.33,2.73,50,0,16.6,4.14,0,0,1.06,3.79,0,0,0.94,0,2.21,1,0,-0.72,0,0,0,0,10.54,0,33.26,0,0,1243.42,0,0.75,613.17,0,0,0,0,1.81,0,1,0,0.31,0,0,0,27.32,140.27,2,0,4.61,-11.97,0,0,0.76,0,0,0,0.58,0,0,0,0.08,0.01,0.79,28,0,0.07,0,83.92,0,0,0,-0.11,0,12.69,0.09,0,0.01,0,0,-0.55,0,5.46,0,0.27,94.76,172.95,0,0,0,0.9,6.44,46.76,1.06,1.8,3.64,0,0,0,-1.98,0,5.03,0.37,0,6,0,0,0,0,0,0,0,1.03,0,0.08,0,1.22,2.71,0.44,-1.18,0,29.73,109.98,3.31,1.49,0,0.68,0,3.09,0,0,1675.78,0,0,0,23.45,12.69,-0.12,0,0.86,1.11,1.22,3326.11,0,0.26,0,0,0.81,0,0,0.85,0.04,0,0,0.51,0.3,6.87,0,0.23,0,-0.29,23.74,-16.28,0,2.24,-0.36,0,1.46,0.02,125.92,0,8.52,0.57,1.87,22.65,1,0,0,0.55,0,0.14,0.21,0,-0.68,0,1.16,0.05,0,1.69,2.03,3.32,0,-2.73,3.29,0.42,112.81,0,1.07,216.33,-0.05,0,0,0,0,2.59,1,0.1,0.95,0,52.26,12.86,0,0,513.11,7.74,0,0,0,0,1.04,0,-1.98,6.47,0,0,0.39,0,1.18,8.08,289.08,12.86,0,0.49,7.06,14.84,0,4.84,0,1.48,2371.64,0,2707.47,0,0,0,8.5,0.5,16.33,-0.13,0,40.8,0.89,0.31,0.15,0.01,0,2,3.47,0.8,0,10.19,0,4.35,0.41,0.56,0,0,0.67,0,1.33,2.19,42.35,0,0,0.2,1.74,0.71,4.53,1.47,5.81,0.57,6.92,0,1.21,0,1.41,0,0,2.14,0.1,0,-0.12,1.06,0.54,-1.18,19.17,0,0,0,0,0,0.02,0,0,-0.02,0,1.11,0,0,0,0,0.51,0.12,0,0,0.57,0.49,78.74,0.69,9.54,0.15,0,0,0,0.08,0,2.94,0.59,0,0,0.32,0,0,-0.08,0,0,0.11,0,1.21,0,5.19,0,0,0,0,0,0,-0.52,0,1.01,9.14,0.36,3.98,0,4064.26,0.41,93.1,-0.08,23.74,50,25.24,0,2.79,10,0,0,0,0,0,1.4,0,874.92,106.09,0.87,4.05,0,5.25,0,-0.94,0,0.39,0,0,36.27,0.02,0.3,1.85,26.09,0.01,0,0.08,-0.09,0,0,3.61,1.26,2.61,3.34,0,0,744.43,-0.07,0,24.88,0,0,0.01,0,0,0,0,0,0,0,24.43,0,0,0,14.86,0,4.35,0,0.49,4.73,-0.79,166.72,-6.11,0,3.7,0,0,0,0,0.05,0.73,0,3.83,2.02,2.3,70.65,0.51,1.5,-0.06,0,0,0,0,-0.21,19.91,0.91,0.03,0.27,0,15.56,-0.13,289.03,1,0,0,0,-0.8,0.13,0.32,0,4.25,0.59,0,2.18,0,-0.12,2.37,0,0,0.11,1,0,0,0,-0.01,0.1,0.09,0,0,0,6,0.77,0,2.3,0.4,179.38,0.55,0.47,36.58,47.86,0,1.21,0.31,0,3.27,380.19,1.02,16,0.28,1.72,2.2,17.09,167.89,0 +UMLKV0201,T,N-PROPYL ACETATE,C5H10O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",,109-60-4,7997,CCCOC(=O)C,0.5483,0,0.77,0.4,-7.33,-6.63,0,0.4,0,0,0,0.1,0,55.83,0,0,-0.2,-0.18,0,0,0,0.07,0,0.37,0.4,0,0,0.41,0.24,-1.28,0.42,0,0,0,0,1.95,0,0,0,28.58,-6.4,65.08,0.01,339.05,0,0,0,0,0.31,0.96,224.98,0,0,0,1.74,20.07,0.55,0,0.82,0,30.7,4,0.67,60.47,2,0,3.32,0.27,30.81,0,2.97,0,10.24,0.08,0,1.21,0,0,0,0,0.72,0.01,0.54,0.65,0,0,0.76,0,0,1.6,-0.13,0,2.93,194.65,0,0,0,8.47,0,0,22.73,0,0,0,0.16,15.71,47.8,0,0.94,165.94,1.13,0,0,0,7.03,0,-0.19,0,13.25,0,3.76,-0.23,7.86,0,0,207.88,0,4.44,7.32,0,0,0,6.69,0,0,0,0,-0.06,-0.93,2.81,0.9,0,13.33,6,0.22,-1.74,1,0.16,7,0.98,26.01,0,0,0,0,0,5,0,0.52,0.1,0,168.31,0,1.96,0.41,7.83,-2.16,0,0,47,3.59,9.37,0,0,1.52,0.27,1.21,0.46,0,0.54,0,0,0,0,0,167.34,131.59,0,-0.29,2.86,-0.07,0,0,0,0,-4.54,0,2,30.11,0.08,0,0,0.69,0.58,0,0.54,0,0,0,0,0.08,0,0,15,148.23,0,10.6,26.16,0,5.25,0.4,0,0.66,0,3.56,0.03,0,0,0,28.55,0,0,0,3.38,9.98,172.25,-0.21,-0.14,0.09,8.07,0,24.89,0,0,1.86,0,4.93,4.39,0,25.89,1.79,1,0.63,0.27,25.24,1.31,0.14,12.49,0,1.98,0,0.7,0,28.13,-0.02,3.01,2.24,0,0,-127.24,0,1.23,0,0,162.6,0,0,0.16,0,5.7,0,1.11,0,111.12,0,36.49,31.06,13.53,0,1.55,1.5,0,-0.03,0,0.66,0,2.4,0,0,0,0,0.9,0,0,2984.99,53.98,475.26,0.93,28.23,0,0,0,0,0,0.04,0,0,4.17,1.06,19,16.77,0.04,7.74,0,0,0,0.67,0,0,9.95,0,0,20.09,0.82,0,0,0,0,413.16,0.88,0.08,7.27,0,0.2,3.64,0.04,0,1,0,0,0,3.82,0,4.08,0,35.13,0.66,0,0,0.26,-9.15,0,0,24.77,0,2.07,0,0.85,0,-0.32,0.87,0.41,0,1.21,0,2.08,2.31,0,0.18,1,1.81,0.03,0,0.08,0.5,12.67,0,0.41,0.48,0,0,0,0.6,3.61,0,5.17,0,1.34,0,5.17,0,-167.72,279.75,4.57,0.38,4.23,134.33,0,3.9,0,2,0.63,0.18,0.61,0.99,3.61,3.29,0,-0.02,0,0,15.4,31.08,0.78,5,3.59,0,2583.79,0,0,0.16,4.55,0,6.69,-192.7,17.01,0,0.1,0,-0.04,0,0.81,0.16,0,0.88,0.83,6.11,0,0,0,21.05,0,0,0,0,0,0,0,0,381.39,0,0.01,3,0,0.77,102.07,0.68,0,0,0.2,0,26.92,3.49,14.53,0,0,0,0,0,0.18,0.5,0,7.65,471.64,0,0,0,0,896.78,0,1.06,0,0.49,0,3.77,1.87,0,0,0.72,0.19,-0.29,3.15,0.21,0,39,24,1.74,0.81,4,1.05,0,0,1,0.37,0,0,0,6.52,2.74,2.7,1.57,22.51,3,0.89,0,0.48,0.08,-13.17,1.57,0.25,0,0,0.4,0.08,0,0,0.2,3.08,0.33,-1.08,0,0,3,0.74,0,0.09,0,0,1.19,0,0,0,2.95,0,629.82,12.7,0.18,1.52,3.49,3222.6,0,0.25,-0.32,0,0,2.74,0,0.59,0,0.72,0.91,0,77.24,7.43,0,39.46,0,0,0,0,3.13,0,0,0,0,7,0.14,0.67,8.01,0,0,0,1.02,2861.2,2.13,4.55,0,4.43,28.7,-0.07,0,0,4.23,1.39,-8.47,0,0,0,0.94,2,3.81,0.95,0,0.03,0,15.16,0,0,3.61,0.71,0,121.3,2854.05,24.3,0,0,0.51,2.85,3.22,4.36,6.04,0,0,0,90.75,4.94,2.6,1.82,0,0.08,0,-0.09,3.35,6.2,117.66,0.02,0,0.07,0,0,1.21,0,0.02,2.98,-0.25,0,0,0.86,0,0,0,0.44,28.58,33.63,5.4,0,3.37,5.94,0.94,423.43,0.84,0,0,0,0,25.12,1306.66,0,0,0,7.1,0,0.68,0,1.23,0,3.73,5.26,5.04,25,0,0,0.55,0.73,0,0,-0.31,2.87,0,0,0.58,15.4,271.03,0,3.99,0,0,0,1.89,2.15,2.86,0,0.92,0.73,0,6.79,0,8.42,0,-0.09,-0.15,0,0,0,1.42,0.01,9.14,0,4962.78,0,0,-69.12,0.73,5,0,0,0,0,3,0.06,0.58,0.22,7.43,0,0.31,0,1,0.51,0,0,0,25.14,0,23.45,0.4,1664.26,0,9.98,0.61,0.57,0,0.67,0,0,0,15.4,3.52,12.31,0,0.53,4,2.4,0,0,0,3.21,0.4,1.14,4.43,0.81,7.74,-3.29,0,3,0,0.83,0.51,2.98,0,0,-0.34,6.52,0,24.39,1.2,3.27,2.75,0,0,6.9,0.02,0,0,15.47,0.51,0,2.26,1.61,0,0,0.5,0,0,0.22,-0.16,2.44,47.49,0,3.24,0,0,0,1.97,2.26,0,1.28,131.45,-0.23,823.93,0,0.33,0.24,0,0.25,0,0,7.27,6.72,0,9,-12,-12.85,0,-0.19,0,25.25,0,0,0.98,2.82,1.17,0.94,1,0,0,0,1.96,0,2.88,0,907.42,0,0.45,0,-0.04,1,0,17.07,0,1.2,-0.55,0,0,5.02,0.55,0.42,0.23,1.17,3.27,0.23,0,7,16.33,17.45,12.69,0,0,0,0,0,2.56,3.3,-82.32,19.35,0.92,2.43,0,0.64,4.13,97.51,0.44,0.33,0.4,0.58,0,0,3.12,0,0,0.75,73.14,0,45.92,7.74,0,0.56,10.21,0,0.04,0,9.49,0,0,-0.01,0,0,-0.28,0,0,0,7.73,1.86,26.3,25.24,0,0,1.46,3.48,0,0.02,-0.18,4,0.02,-0.04,-0.58,7.73,10.95,0,20.05,528.47,0,0,3761.15,0.78,16,0.94,0,5.34,0,0.58,0.95,0,0.05,0,0,1236.84,0,0,0,1.79,0,0.35,0,0,4.13,0,-0.41,-0.08,-17.92,-0.68,2,0,2.5,0,3.59,0,0,0.53,0.54,1.15,0.5,0.47,11.89,1.41,0.2,2.35,0.02,0,25.11,0.17,0,0.47,11.8,0,0,0.42,0,0,0,0,0,0.16,0,-151.86,0.03,-0.03,0,0,0,0,1.84,4.8,0,752.51,0,-2.25,0.24,0,5.79,1.6,0,0,0,5.46,-1.36,4.18,49.33,0,16.15,0.54,1130.36,0,0,0,1.63,1.51,0,0.44,0.39,0,0.4,0,0.07,1.77,0,0,0.42,-1.21,6.72,0.08,4586.25,0.4,1.98,0,0.85,0,0,0,0,-0.01,0,-0.76,0.09,0,17,0,24.91,0,490.18,0,4.4,5.35,14.47,79.65,0,0,0,2.75,0,0,-0.66,-0.45,2.88,0,0.08,0.81,0.14,0.14,0,3.61,-0.19,0,0,6.51,5,-0.2,0,7.26,0.03,0,0.96,0.58,0,0,24.3,0,0.11,0.02,0,0,0,3,1.01,6.02,0,-0.19,0,0.8,1.47,5.09,1.09,0.49,3.17,0,0,0.01,23.52,1.24,2.46,2.88,-5.22,0.3,0,0,3.24,0,0.9,0.7,0,0,111.43,-1.08,0,15,0,0,2.57,610.1,0.86,0,0,3.28,0.56,0,0,0.12,0.74,0.11,86.53,0,1.21,0.79,0,4.38,-0.1,0,0,-179.96,123.9,4.38,0,0.78,1.42,0,0.99,0.05,0,0.69,0,0.2,0.67,274.77,0.26,1.67,0,-146.42,0,0,0.7,0,0,6.8,16.64,0,0,1.41,-94.02,0.52,0,0,-0.16,1.88,2.1,780.58,22.57,37.05,0,0,-177.83,227.93,2,0,0.51,0,2.26,184.92,0,-0.01,0,0,3.59,13.25,-0.26,1.12,0,0.95,9.98,0,0,15.22,0,1.23,17.1,3.36,12.7,2.09,0,0.81,0,0,0,1.62,0,0,23.13,0,59.17,-2.53,0,0,0,0.94,1.14,0,0,74.73,0,0,0,12.7,3.37,6,303.14,353.35,6.42,0.4,0,216.64,1.28,0,13.81,1.18,0.3,0,0,0,17.45,11.87,-12.1,3,0.1,0,0.57,9.98,3.81,0,55.98,0,0,0,46.67,0.76,0,163.79,0.48,1.31,0,0,98.79,1.33,0,8.78,0,-0.07,1.31,0.06,-5.78,0,24.63,0,-33.68,0,0.35,0,1,1,0.27,0,0,0,23.63,0,4.78,0,19.68,1.92,0,0,0,4.86,3.75,51.12,0,0,1.53,37.84,1.34,22.66,0.81,0,3.59,0,0,10.41,0.87,0,0,5.44,4.34,2.47,3.42,0,0,0,0,0,0,22.51,0.47,1.5,-0.17,2.13,52,0,16.6,3.65,0,0,4.32,3.23,0,0,0.88,0,2.26,1,0,-0.12,0,0,-0.16,0,10.59,0,35.7,0,0,1243.42,0,0.75,613.76,0,0,0,0,1.81,0,1,0,0.31,0,0,0,24.78,133.77,2,0,4.61,-2.75,0,0,0.87,0,0,0,0.58,0,0,0,0.08,0.01,1.08,28,0,0.08,0,83.33,0,0,0,0.04,0,12.69,0.09,0,0.01,0,0,0.9,0,5.01,0,0.27,125.7,165.83,0,0,0,1.06,6.65,44.94,1.02,1.8,3.6,0,0,0,-1.79,0,4.58,0.39,0,6,0,0,0,0,0,0,0,1.03,0,0.2,0,1.22,2.6,0.44,-1.21,0,30.81,109.98,3.41,6.78,0,0.68,0,2.97,0,0,1994.67,0,0,0,25.13,12.7,-0.19,0,0.86,1.08,0.86,3326.11,0,0.26,0,0,0.81,0,0,0.74,-0.09,0,0,0.51,0.24,6.41,0,0.2,0,-0.15,23.74,-9.41,0,2.26,-0.36,0,1.35,0.03,121.62,0,8.45,0.59,1.98,22.66,1,0,0,0.55,0,0.13,0.21,0,-0.45,0,1.16,0.04,0,0.44,2.12,4.66,0,3.77,3.18,0.42,121.4,0,1.32,207.91,-0.04,0,-0.02,0,0,2.24,1,0.1,0.82,0,49.76,11.87,0,0,513.64,7.74,0,0,0,0,1.01,0,-1.79,5.99,0,0,2.54,0,1.1,8.07,287.56,11.87,0,0.29,6.61,14.96,0,4.8,0,1.14,2371.64,0,2549.49,0,0,0,8.5,0.5,16.36,0.1,0,45.64,0.89,0.31,-0.63,0.01,0,2,3.71,0.74,0,9.98,0,4.55,0.28,0.56,0,0,0.64,0,1.33,1.98,47.18,0,0,0.2,2.53,0.68,4.49,1.47,5.2,0.71,6.48,0,1.21,0,1.45,0,0,2.19,0.07,0,-0.19,1.59,0.41,-1.21,19.17,0,0,0,0,0,0,0,0,-0.02,0,1.22,0,0,0,0,0.51,0.57,0,0,0.43,0.48,127.12,0.69,9.53,-0.21,0,0,0,0.08,0,2.84,0.58,0,0,0.31,0,0,-0.21,0,0,0.14,0,1.21,0,5.11,0,0,0,0,0,0,0.18,0,1.01,9.14,0.29,3.9,0,3514.22,0.41,110.81,0.11,22.33,51.5,25.27,0,-3.71,10,0,0,0,0,0,1.52,0,1120.96,109.57,0.84,4.08,0,2.65,0,-2.26,0,0.57,0,0,36.27,-0.04,0.28,-9.49,26.4,0,0,0.09,0.13,0,0,3.58,1.22,2.44,3.37,0,0,652.17,-0.32,0,24.9,0,0,0.01,0,0,0,0,0,0,0,25.11,0,0,0,15.4,0,4.55,0,0.49,4.73,-0.81,171.13,-8.44,0,3.68,0,0,0,0,0.05,0.68,0,3.85,1.98,2.54,70.65,0.56,1.5,-0.04,0,0,0,0,-0.2,20.08,0.66,0,0.27,0,15.56,-0.18,276.97,2,0,0,0,-0.8,0.13,0.34,0,4.4,0.59,0,2.15,0,-0.19,2.36,0,0,0.19,1,0,0,0,-0.03,0.06,0.1,0,0,0,6,0.72,0,2.22,0.4,179.29,0.48,0.46,30.92,91.74,0,1.21,0.25,0,3.11,340.73,1.09,16,2,1.34,2.2,26.2,167.89,0 +UMLKV0202,T,ISOPROPYL ACETATE,C5H10O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",,108-21-4,7915,CC(C)OC(=O)C,0.5323,0,1.43,0.49,-5.95,-6.63,0,0.4,0,0,0,0.13,0,61.8,0,0,-0.2,0.48,0,0,0,0.06,0,0.45,0.46,0,0,0.82,0.29,-1.82,0.43,0,0,0,0,2.07,0,0,0,26.01,-6.45,67.03,-0.02,350.87,0,0,0,0,0.28,0.96,0,0,0,0,1.75,17.22,0.55,0,0.79,0,22.37,4,0,0,2,0,3.28,0.27,28.35,0,3.09,0,11.42,0.08,0,1.21,0,0,0,0,0.72,0.13,0.58,0.84,0,0,0.71,0,0,-3.48,-0.13,0,2.79,188.84,0,0,0,1.02,0,0,24.97,0,0,0,1.31,15.36,34.96,0,0.94,203.93,1.29,0,0,0,7.48,0,-0.21,0,12.01,0,3.87,0.08,8.15,0,0,207.88,0,4.22,7.66,0,0,0,0,0,0,0,0,-0.34,-1.64,2.06,0,0,17.29,6,0.22,-2.37,1,0,7,0.98,-118.66,0,0,0,0,0,5,0,0.49,0.13,0,168.31,0,1.82,0,8.61,-2.16,0,0,38,4.24,9.33,0,0,1.48,0.27,1.21,0.38,0,0.54,0,0,0,0,0,164.21,131.59,0,-0.51,3.29,-0.07,0,0,0,0,0.35,0,3,0,0.08,0,0,0.5,0.56,0,0.59,0,0,0,0,-0.15,0,0,15,148.23,0,11,23.68,0,5.25,0.5,0,0.74,0,3.56,0.01,0,0,0,55.92,0,0,0,3.16,10.03,184.92,0.1,-0.75,0,8.29,0,22.41,0,0,1.88,0,4.93,3.2,0,25.89,1.79,1,0.69,0.27,26.91,0.8,0.17,12.49,0,1.77,0,0.77,0,27.08,0.03,2.54,2.39,0,0,9.82,0,1.16,0,0,176.26,0,0,0.32,0,5.86,0,1.11,0,122.31,0,36.61,34.13,5.58,0,1.53,1.51,0,0.06,0,0.78,0,2.3,0,0,0,0,0,0,0,3503.33,47.22,522.78,0.85,28.36,0,0,0,0,0,0.07,0,0,3.06,0.78,16.32,17.9,0.05,7.74,0,0,0,0.75,0,0,9.95,0,0,17.24,0,0,0,0,0,438.84,1.13,0,8.51,0,0.15,3.72,0.01,0,1,0,0,0,5.29,0,7.99,0,32.67,0,0,0,0,-9.15,0,0,23.3,0,2.14,0,0.92,0,-0.32,0,0.46,0,1.21,0,2.08,2.51,0,0.08,0,1.79,0.01,0,0.08,0.5,12.51,0,0,0,0,0,0,0.54,3.26,0,5.11,0,1.66,0,5.11,0,-491.47,0,4.86,0.39,0,139.22,0,3.85,0,2,0.63,0.08,1.05,0.57,3.71,2.78,0,-0.02,0,0.03,14.18,0,0.85,5,285715.79,0,3328.52,0,0,0.07,4.61,0,0,542.07,12.31,0,0.18,0,-0.03,0,0.79,0.16,0,0.73,0.83,6.28,0,0,0,18.25,0,0,0,0,0,0,0,0,405.83,0,0.01,4,0,0.72,102.07,0.73,0,0,0.24,0,26.9,3.44,14.64,0,0,0,0,0,0.25,0.33,0,7.96,245.1,0,0,0,0,909.33,0,1.35,0,0.53,0,3.42,3.34,0,0,0.68,0.28,0.25,3.12,0.26,0,18,26,1.75,0.49,3.95,1.06,0,0,0,0.38,0,0,0,2.73,2.79,2.59,1.52,21.3,2,0.79,0,0.35,0.32,-23.42,1.34,0.42,0,0,0.32,0.16,0,0,0.94,3.14,0.33,-0.94,0,0,3,0.62,0,0.13,0,0,0,0,0,0,3.34,0,629.82,11.46,0.08,1.69,3.51,3547.1,0,0.27,-0.31,0,0,2.7,0,0.39,0,0.68,1.31,0,80.37,7.73,0,37.52,0,0,0,0,3.09,0,0,0,0,7,0.29,1,7.66,0,0,0,0,2861.2,2.02,4.61,0,4.81,28.49,-0.53,0,0,4.27,0,2.79,0,0,0,0.94,2,3.89,0.77,0,0.01,0,17.28,0,0,3.25,1.45,0,142.41,2854.05,21.64,0,0,0.51,2.95,3.3,4.75,6.3,0,0,0,95.22,5.05,1,1.98,0,0.08,0,0.16,3.61,6.26,107.09,0.01,0,1.19,0,0,1.22,0,0.03,3.03,0.04,0,0,1.13,0,0,0,0.44,29.14,37.18,5.33,0,3.39,6.11,0.94,173.57,0.82,0,0,0,0,29.7,1471.6,0,0,0,7.42,0,0.7,0,2.37,0,3.68,5.23,2.68,0,0,0,0,0.81,0,0,-0.03,3.13,0,0,0.56,14.18,0,0,3.95,0,0,0,2.05,2.15,2.63,0,0.92,0.68,0,7.98,0,8.8,0,-0.18,-1.14,0,0,0,2.09,0,9.14,0,4937.3,0,0,-20.67,0.44,5,0,0,0,0,3,0.13,0.56,0.29,6.72,0.03,0.38,0,1,0.51,0,0,0,29.69,0,18.08,0.38,0,0,10.03,0.94,0.63,0,0.66,0,0,0,14.18,6.55,15.1,0,0.57,4,2.18,0,0,0,2.18,0.4,1.14,4.74,0.68,7.34,-0.86,0,3,0,0.83,0.16,3.03,0,0,-0.34,6.17,0,30.55,1.18,3.13,2.95,0,0,8.11,0.01,0,0,17.5,0.4,0,10.16,1.95,0,0,0.5,0,0,0.24,-0.17,2.41,5.67,0,3.42,0,0,0,2.04,2.37,0,2.03,131.45,-0.23,811.53,0,1.65,0.26,0,0.5,0,0,7.26,0,0,0,25,30.11,0,-0.46,0,22.78,0,0,1.88,2.83,1.1,0.94,1,0,0,0,1.95,0,4.08,0,1032.59,0,0.45,0,-0.08,3.46,0,17.07,0,0.78,1.74,0,0,4.67,0.52,0.42,0.23,1.56,3.13,0.28,0,7,16.33,16.22,11.45,1,0,0,0,0,2.56,3.25,-55.09,19.35,0.92,2.51,0,0.85,2.48,110.71,0.49,0.33,0.4,0.58,0,0,3.09,0,0,0.49,73.14,0,45.92,7.74,0,0.59,11.1,0,0.26,0,11.05,0,0,-0.01,0,0,0.66,0,0,0,8.03,1.88,26.3,22.77,0,0.03,1.48,4.36,0,0.04,-0.39,0,0.04,-0.09,0.11,7.73,8,0,23.93,456.97,0,0,3898.21,0.68,16,0.94,0,5.58,0,0.56,0,0,0,0,0,0,0,0,0,1.79,0,0.35,0,0,4.97,0,-0.41,0.06,-15.99,-1.97,2,0,2.72,0,4.24,0,0,0.44,0.62,1.36,0.5,0.48,11.89,1.4,0.2,2.82,-0.09,0,2000010.53,0.25,0,0,12.47,0,0,0.45,0,0,0,0,0,0.31,0,-656.43,0,0,0,0,0,0,1.84,2.06,0,806.66,0,-2.25,0,0,6.03,1.6,0,0,0,5.38,-2.88,4.13,50.17,0,18.25,0.54,1130.36,0,0,0,1.63,1.51,0,0.61,0.39,0,0.47,0,-0.13,1.76,0,0,0.58,-1.75,6.87,0,4586.2,0.47,2.24,0,0.94,0,0,0,0,-0.01,0,-0.76,0.25,0,17,0,22.43,0,512.64,0,4.05,5.46,15.12,70.23,0,0,0,2.75,0,0,-0.7,-0.81,3.13,0,0.08,0.68,0.1,0,0,3.25,-0.21,0,0,3.89,4,-0.2,0,7.84,-0.04,0,0.96,0.61,0,0,21.64,0,0.11,0.04,0,0,0,2,1.69,6.02,0,-0.17,0,0.8,1.2,5.17,0,0.99,3.17,0,0,0,23.52,1.31,2.46,3.05,-27.85,0.23,0,0,3.4,0,0.97,0.62,0,0,120.93,-1.08,0,15,0,0,3.02,638.82,0.54,0,0,9.17,0.52,0,0,0.12,0.62,0.11,87.81,0,1.21,1.31,0,4.24,0.01,0,0,449.97,123.9,4.33,0,0.68,2.38,0,1.03,0,0,0.82,0,0.94,0.63,301.96,0,0,0,-146.42,0,0,0.65,0,0,0,17.28,0,0,1.6,-584.91,0.49,0,0,0.26,1.88,2.15,780.58,21.16,37.05,0,0,66.92,236.44,0,0,0.68,0,2.37,0,0,-0.04,0,0,4.24,12.01,0.52,1.1,0,1,10.03,0,0,17.24,0,1.2,17.1,3.38,11.46,2.16,0,0.78,0,0,0,1.66,0,0,21.68,0,68,8.46,0,0,0,1.09,1.56,0,0,31.08,0,0,0,11.46,3.34,6,334.07,310.13,6.65,0.4,0,216.8,1.25,0,13.81,1.25,0.3,0,0,0,16.22,13.51,-12.1,3,0.12,0,0.61,10.03,3.81,0,47.22,0,0,0,52.56,0.73,0,163.79,0.62,1.5,0,0,114.58,1.53,0,5.34,0,-0.02,0.82,0.06,-16.95,0,45.84,0,-20.49,0,0.35,0.01,1,1,0.27,0,0,0,22.15,0,4.66,0,19.68,2.06,0,0,0,5.9,3.75,43.13,0,0,1.5,35.42,1.52,22.66,0.79,0,285715.79,0,0,11.76,1.83,0,0,5.65,4.2,2.37,3.42,0,0,0,0,0,0,21.3,0.63,2.5,0.47,2.11,48,0,16.6,3.93,0,0,2.46,3.16,0,0,0.92,0,2.37,1,0,-0.79,0,0,-0.46,0,11.61,0,33.24,0,0,1243.42,0,0.75,542.8,0,0,0,0,0,0,1,0,0.26,0,0,0,26.59,162.39,2,0,0,-23.94,0,0,0.77,0,0,0,0.56,0,0,0,0.08,0,1.55,28,0,0.03,0,90.83,0,0,0,-0.11,0,11.45,0.11,0,0,0,0,-4.09,0,4.99,0,0.35,55.69,166.83,0,0,0,0.54,7.78,0,1.12,1.8,3.62,0,0,0,0,0,4.64,0.46,0,7,0,0,0,0,0,0,0,1.02,0,0.31,0,1.35,2.67,0,-1.75,0.5,28.35,109.98,3.42,4.12,0,0.87,0,0,0,0,1962.17,0,0,0,29.7,11.47,-0.21,0,0.83,1.08,1.29,3326.11,0,0.25,0,0,0.84,0,0,0.76,-0.28,0,0,0,0.31,6.58,0,0.24,0,0.41,21.93,4.92,0,10.16,-0.36,0,1.54,0.03,84,0,9.9,0.64,2.33,21.21,0,0,0,0.55,0,0.1,0.21,0,0.2,0,1.16,0.03,0,0.88,2.04,1.99,0,7.72,2.78,0.44,123.4,0,1.82,0,-0.04,0,0.02,0,0,2.68,1,0,0.92,0,31.24,11.14,0,0,450.06,7.74,0,0,0,0,1.01,0,0,6.62,0,0,1.56,0,1.13,8.29,287.93,11.14,0,0.47,6.76,16.85,0,4.98,0,0.94,2371.64,0,2961.63,0,0,0,8.16,0.5,16.96,-0.12,0,43.21,0.89,0.29,0.54,1.01,0,2,4.19,0.74,0,10.03,0,4.61,0.31,0.6,0,0,0.84,0,1.33,1.77,44.76,0,0,0,2.96,0,4.65,1.47,5.17,0.88,6.67,0,1.21,0,0,0,0,2.22,0,0,-0.21,2.13,0.48,-1.75,19.5,0,0,0,0,0,0,0,0,-0.02,0,1.24,0,0,0,0,0.51,0,0,0,0.49,0.51,18.29,0.5,10.64,-0.44,0,0,0,0.07,0,2.84,0.62,0,0,0.21,0,0,-0.38,0,0,0.29,0,1.21,0,5.26,0,0,0,0,0,0,-0.51,0,1.01,0,0.56,4.38,0,3940.94,0.43,93.44,0.23,21.93,69,22.79,0,-9.28,10,0,0,0,0,0,1.51,0,559.51,130.02,0.82,4.08,0,2.43,0,-3.35,0,0.57,0,0,34.27,-0.12,0.24,9.73,23.93,0,0,0.11,0.27,0,0,3.6,0.72,2.33,5.04,0,0,819.2,0.67,0,22.42,0,0,0,0,0,0,0,0,0,0,2000010.53,0,0,0,14.18,0,4.61,0,0.49,4.89,-1.09,170.25,-31.26,0,3.95,0,0,0,0,0.05,0.65,0,3.85,2.05,3.02,70.65,0.56,1.5,0.1,0,0,0,0,-0.15,17.23,0.85,0,0.27,0,17.04,-0.68,243.93,0,0,0,0,-0.8,0.13,0.22,0,4.05,0.59,0,2.02,0,-0.21,2.44,0,0,0.21,1,0,0,0,-0.06,0.17,0.13,0,0,0,6,0.68,0,2.35,0.4,199.2,0.42,0.45,31.36,256.68,0,1.21,0.33,0,3.81,414.85,0.99,16,1.21,0.53,2.3,11.67,167.89,0 +UMLKV0203,T,N-BUTYL ACETATE,C6H12O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",,123-86-4,31272,CCCCOC(=O)C,0.6908,0,1.21,0.43,-7.26,-6.55,0,0.4,0,0,0,0.11,0,71.96,0,0,-0.2,-0.18,0,0,0,0.06,0,0.39,0.42,0,0,0.41,0.27,-1.45,0.41,0,1.09,0,0,2.25,0,0,0,37.3,-7.89,68.74,-0.02,337.15,0,0,0,0,0.57,1.35,-187.16,0,0,0,1.78,27.94,0.54,0,0.82,0,26.04,5,-0.35,111.43,2,0,3.39,0.27,40.96,0.25,3.3,50.13,9.24,0.46,0,1.19,0,0.04,0,0,0.71,0.17,0.54,0.9,0,0,0.74,0,0,-3.84,-0.11,0,3.1,238,0,0,0,26.2,0,0,22.14,0,0,0,1.2,15.69,66.61,0,0.94,224.99,0.67,0,0,0,8.41,0,-0.18,0,18.13,0,4.27,-0.11,7.65,0,0,209.43,0,4.09,7.48,0,0,6.72,6.61,0,0,0,0,-0.16,-0.78,3.33,1.13,0,14.03,5.8,0.2,-2.49,1,0.16,8,0.97,25.38,0,0,0,0,0,6,0,0.48,0.11,0,167.34,0,2.06,0.43,11.58,-2.16,0,0,65,5.2,9.8,184.92,4,1.57,0.27,2.02,0.6,0,0.53,0,0,0,0,0,166.26,152.57,0,-0.21,2.41,-0.06,0,0,0,0,-6.19,0,2,-13.07,0.08,0,9,0.77,0.59,0,0.53,0,0,0.21,0,-0.13,0,0,18,147.61,1.15,15.46,35.91,0,5.75,0.5,0,0.83,0,3.78,0.02,0,0,0,26.56,0,0,0,4.26,10.1,165.83,-0.1,-0.04,0.35,8.6,0,34.5,0,0,1.85,0,5.87,3.25,0,29.38,1.9,1,0.71,0.6,28.15,1.36,0.17,12.01,0,1.67,0,0.76,0.04,32.34,-0.01,3.55,3.64,0,0,-210.47,0,1.84,0,0.06,225.63,0,0,0.14,0,6.41,0,1.32,0,111.3,0,37.42,29.76,15.33,0,1.57,1.56,0,0,0,0.66,1.02,2.9,0,0,0,0,1.08,0,0,4623.72,70.93,463.65,0.84,35.92,0,0,0,0,0,0.6,0,0,5.14,1.4,27.82,22.72,0.03,7.63,0,0,0,0.79,0,0,11.75,0,0,27.96,1.04,0,0,0,0,631.18,1.06,0.07,10.66,0,0.24,3.68,0.03,0,2,0,0,0,4.71,0,3.32,0,45.93,-0.28,0,0,-0.28,-7.8,0,0,26.37,0,2.14,0.29,0.89,0,-0.34,-0.54,0.43,0,1.21,0,2.2,2.31,0,0.19,2.6,1.83,0.02,0,0.95,0.5,14.67,0,-0.14,-0.17,0,0,0,1.38,4.36,0,5.22,0,1.69,1,5.22,0,-154.43,1120.96,4.69,0.35,-2.43,137.49,0,4.83,0,2,0.89,0.19,0.63,1.27,3.76,3.35,0,-0.02,0,0,20.48,74.73,0.78,6,4.2,0,2984.99,0,0,0.16,4.64,0,16.24,-152.14,21.71,0,0.08,4.4,-0.04,0,0.82,0.14,0,0.95,0.85,5.97,0,0,0,29,0,0,0,0,0,0,0,0,604.94,0,1.21,4,0,0.77,116.08,0.83,0,0,0.14,0,31.54,4.41,14.74,0,23.04,0,0,0,0.09,0.57,0,7.81,658.27,0,0,0,0,1093.54,0,1.1,0.01,0.49,0,4.52,7.85,0,0,0.73,0.19,-0.08,3.25,0.22,0,51.5,28,1.77,0.96,4.92,1.24,0.49,0,0.89,0.34,0,0,0,9.12,2.58,2.8,1.88,28.58,3,0.89,0,0.6,0.08,-11.47,1.66,0.21,0,0,0.59,1.04,0,0,0.17,2.87,0.3,-1.38,0,0,4,0.82,0,0.08,0,0,1.06,0,0,0.06,4.66,1.72,715.06,17.51,0.19,1.92,3.5,4229.39,0,0.2,-0.32,0,0,2.96,0,0.63,0,0.72,0.78,0,99.58,7.52,0,40.41,0,0,0,0,3.19,0,0,0,0.24,8,0.14,1,8.32,0,0,0,8.47,3346.89,2.07,4.64,0,5.67,30.66,-0.13,0,0,5.15,1.61,-3.97,0.19,0,0,0.94,2,3.97,1.33,0,0.02,0,16.22,0,0,4.36,6.14,0,123.17,3350.68,32.5,0,0,0.51,4.1,3.37,4.84,6.2,0.1,0,0,100,6.07,2.86,1.81,0,0.09,0,-0.01,3.72,9.45,139.1,0.02,0,1.1,0,0,1.26,263.88,0.04,3.1,-0.11,3.32,0.02,1.06,0,0,0,0.44,27.79,35.21,6.65,1.39,3.42,7.4,0.1,648.72,0.85,0.09,0,0,0.1,41.87,1500.36,0,0,0,7.3,0,0.68,0,1.18,0,4.65,6.55,8.28,-12.48,0,0,0.58,0.85,0,0,-0.59,2.49,0,0,1.45,20.48,-196.06,0,4.92,0,0,31.08,1.94,1.87,3.36,0,0.89,0.73,0,10.01,0.28,8.64,0,-0.05,-0.24,0,0,0,2.59,0.01,10.68,0,6441.74,0,0,-155.21,0.93,6,0,0,0,0,4,0.05,0.59,0.22,7.43,0,0.27,0,1,0.51,0,0,0.14,41.62,0,24.3,0.41,2583.79,0,10.1,0.8,0.66,0,0.64,0,0,0,20.48,3.48,10.91,0,0.52,5,2.61,0,0,0,4.1,0.4,1.15,6,0.77,7.52,-5.17,0,3,0,0.86,0.51,3.1,0,0,-0.28,7.21,0,94.4,1.25,3.77,3.03,0,0,10.15,0.01,0,0,21.55,0.8,0,2.81,1.79,0,0,0.5,0,0,0.24,-0.16,2.73,153.21,0,3.6,0,0,0,2.1,2.99,0,0.99,154.48,-0.23,940.19,0,1.63,0.27,0,0.25,0,0,8.55,7.43,0.01,39,-5.34,-8.45,0,0.14,0,34.89,0,0,2.12,2.48,1.17,1.23,1,0,0,0,2.24,0,3.57,0,891.48,0,0.46,0,-0.03,0.89,1.05,20.17,0,1.06,-0.68,0,0,5.74,0.54,0.42,0.33,1.11,3.77,0.23,0,8,19.05,22.87,17.5,0,0,1379.87,0,0,2.71,4.22,-73.7,23.02,0.89,2.55,0,0.87,5.42,95.13,0.45,0.3,0.4,0.58,0,0,3.17,0,0,1.43,69.49,0,46.56,7.63,0,0.55,15.33,0,0.04,0,12.05,60.47,2,0,0,0,-0.18,0,1.15,0,7.94,1.85,26.3,34.88,0,0,1.51,11.8,0,0.02,0.15,10.95,0.02,0.03,-0.32,7.72,16.77,0,28.2,497.53,0,0.11,4674.7,0.82,19,0.94,0.89,5.45,0,0.14,1.14,0,0.04,0,0,1132.81,0,0,0,1.95,0,0.42,0,0,6.36,0,-0.34,0.09,-17.01,0.78,2,0,2.81,0.83,5.22,0,0,0.59,0.54,0.68,0.5,0.43,11.89,1.43,0.2,2.62,0.01,0,33.64,0.3,0,-0.16,14.4,0,279.75,0.41,0,0,0,0,0,2.03,0,107.23,-0.02,-0.01,0,0,0,0,1.79,7.11,9.14,800.36,0.71,-2.75,-0.33,0,5.97,1.68,0,0,0,6.71,-0.9,6.54,54.58,0,22.49,0.53,1298.83,0,0,0,1.94,1.51,0,0.4,0.41,0,0.43,0,-0.11,1.82,0,0,0.36,-1.35,8.22,0.07,5510.45,0.38,2.25,0,0.83,0,0.21,0.94,0,-0.01,0,-0.72,0.03,0,20,0,34.53,0,485.57,0,5.12,6.34,21.11,101.58,0,0,0,3.03,0,0,-0.64,-0.3,3.87,0,0.08,0.77,0.15,0.17,0,4.36,-0.18,0,0,6.88,6,-0.17,0,6.58,-0.01,0,0.95,0.58,0,0,32.5,0,0.1,0.02,0,0,0,4,0.98,7.02,0,-0.2,0,0.83,1.76,4.54,1.13,4.45,3.67,0,0.64,0,28.54,1.51,2.75,2.88,-1.35,0.24,231.95,0,2.94,0,0.89,0.77,0,0,133.77,-1.07,0,18,0,0,2.7,602.1,0.89,1664.26,0,1.24,0.56,0,1.24,0.09,0.82,0.2,90.78,0,1.21,0.98,0,6.36,-0.13,0,0,-96.1,145.68,6.61,0,0.82,1.66,0,1.06,-0.09,0,1.07,0,0.2,0.64,278.73,-0.19,1.43,0,-148.24,0,0,0.78,0,0,55.37,15.69,0,0,1.44,-36.36,0.48,0,0,-0.08,1.93,2.3,931.26,21.72,35.75,0,0,-119.18,290.81,3,0,0.72,0,2.99,172.25,0,-0.02,0,0,5.23,18.13,-0.14,1.12,0,0.94,10.1,0,0,21.32,0,1.28,19.99,3.42,17.51,2.1,0,0.82,0,0,0,1.61,0,0,33.52,0.44,74.33,-3.72,0,0,0,0.97,0.77,0,0,110.81,0.05,0,0,17.51,3.43,7.2,311.82,354.87,6.61,0.33,0,259.37,1.32,0,15.99,1.37,0.3,0,0,0,22.87,16.64,-13.74,3,0.11,0,0.55,10.1,4,0,66.93,0,0,0,44.13,0.78,0,162.07,0.41,1.32,0,0,93.95,1.19,0,9.6,0,-0.11,1.05,0.09,-4.06,0,27.85,0,-31.46,0,0.35,0.14,1,1,0.42,0,0,0,34.1,0,4.86,0,23.36,1.91,0,0,0,7.39,4.25,70.93,0,0,1.57,47.7,1.36,25.91,0.82,0,4.2,0,0,14.8,2.01,0,0,6.94,4.68,3,4.1,0,0,0,0.13,0,0,28.58,0.63,1.5,-0.21,2.38,79,0,19.36,5.13,0,0,4.11,4.81,0,0,1.1,0,2.98,1,0,-0.41,0,0,-0.11,0,15.03,0,46.53,0,0,1389.71,0,0.72,695.24,0,0,0,0,2.25,0,1,0,0.27,0,0,0,33.8,202.92,2,0,-9.18,-6.54,0,0,0.97,0,0,0,0.59,0,0,0,0.08,0.01,0.78,36,0,0.04,0,94.58,0.16,0,0,-0.11,0,17.5,0.09,0,0.01,0,0,0.67,7.46,6.26,0,0.33,121.51,171.25,0,0,0,1.59,9.84,48.68,1.59,1.75,3.64,0,3.61,0,-2.09,0,5.91,0.41,0,7,0,0,0,7.58,0,0,0,0.99,0,0.18,0,1.22,2.74,0.73,-1.35,0,40.96,127.28,3.46,7.4,0,0.93,0,4.95,0,0,2735.99,0.01,0,0,41.74,17.51,-0.18,0,0.83,1.04,1.19,3979.1,0,0.26,0,0,0.8,0,0,0.98,-0.1,0.79,0,-0.61,0.41,7.93,0,0.2,0,-0.18,24.1,-5.7,0,2.81,-0.3,0,1.35,0.02,100.92,0,7.31,0.58,2.36,23.98,2.38,0,0,0.54,207.36,0.16,0.19,0,-0.19,0,1.17,0.04,0,4.03,2.34,6.54,0,3.96,3.55,0.42,115.61,0,1.22,501.18,-0.04,0,0.02,0,0,2.66,1,-0.04,0.86,0,43.08,17.04,0,0.9,575.17,7.67,0,0,0,0,1.06,0,-2.09,6.5,0,0,2.73,0,1.29,8.6,325.91,17.04,0,0.29,8.1,21,0,4.95,0,1.39,2804.68,0,3468.22,0,0,0,8.86,0.5,16.19,-0.03,0,57.71,1.03,0.33,-0.14,1.01,0,2,3.69,0.78,0.41,10.1,0,4.64,0.54,0.57,0,0,0.86,0,1.3,1.67,59.33,0,0,0.14,2.83,1.18,4.65,1.5,6.5,0.76,8,0.48,1.21,0.63,2.62,0,0,2.8,0.06,0,-0.18,1.41,0.38,-1.35,20.67,0,0,0,0,0,0.91,0,0,0,0,1.23,0,0,0,0,0.51,0.82,0,0,0.45,0.56,471.64,0.77,9.46,0.17,0,1.93,0,0.08,0,3.06,0.56,0,0,0.33,0,0,-0.16,0,29.32,0.14,0,1.21,0,5.28,0,0,7.46,0,0,0,-0.68,0,1,127.12,1.32,3.64,0,4987.66,0.41,101.33,0.09,24.3,65.17,34.9,0,4.55,12,0,0,0.43,0,0,1.87,0,1994.67,104.06,0.85,4.86,0,3.54,0,-2.76,0,0.57,0,1.18,41.42,-0.05,0.28,-2.56,36.17,0.47,0,0.1,0.1,0,0,3.6,0.97,2.71,3.49,0,0,892.81,-0.15,0,34.51,0,0,-0.02,0,0,0,0,0,0,0,33.64,0,0,0,20.48,0,4.64,0,0.51,5.44,-0.89,169.52,3.97,0,3.67,0,0,0,0,0.04,0.91,0,4.59,2.09,2.89,68.36,0.56,1.5,-0.04,0,0,0,0.4,-0.17,27.95,0.98,0.67,0.27,0,17.94,0.09,311.7,3,0,0,0,-0.8,0.11,0.23,0,5.12,0.59,0,2.65,0,-0.18,2.45,0,0,0.2,1.05,0,0,0.76,-0.02,0.06,0.11,0,0,0,7,0.73,0,2.34,0.46,178.87,0.47,1.45,28.78,42.07,0,0.28,0.36,0,3.88,345.61,1.16,16,2.08,1.06,2.3,24.38,167.53,0 +UMLKV0204,T,N-PENTYL ACETATE,C7H14O2,"Acetyl (has 2 C-O bonds, formed by reaction of aldehyde & alcohol)",,628-63-7,12348,CCCCCOC(=O)C,0.8073,0,1,0.42,-8.24,-6.49,0,0.4,0,0,0,0.08,0,58.07,0,0,-0.2,0.14,0,0,0,0.06,0,0.38,0.4,0,0,0.41,0.25,-1.66,0.41,0,1.13,8.98,0,2.52,0,0,0,47,-9.47,72.12,-0.02,335.8,0,0,0,0,0.79,1.74,-96.71,0,0,0,1.81,37.01,0.52,0,0.86,0,46.22,6,-0.15,133.77,2,0,3.44,0.27,52.54,0.36,7.57,56.62,8.2,0.56,0,1.18,0,0.07,0,0,0.71,0.26,0.53,0.85,0,0,0.72,0,0,-3.79,-0.1,0,3.22,276.92,0,0,0,24.38,0,0,21.79,0,0,0,1.33,16.79,86.53,0,0.14,248.94,0.88,0,0,0,9.84,0,-0.17,0,23.76,0,4.7,-0.08,7.53,0,0,210.55,0,4.27,7.61,0,0,7.43,6.76,0.1,0,1.29,0,-0.06,-0.68,3.76,0.67,0,14.48,5.66,0.18,-3.68,1,0.16,9,0.96,24.76,0,0,0,0,0,7,279.29,0.44,0.08,0,166.63,0,2.12,0.57,15.25,-2.16,0.07,0.03,87,4.09,10.18,172.25,10.95,1.61,0.6,2.22,0.76,0,0.53,0,0,0,0,0,165.81,173.55,0,-0.17,2.23,-0.05,0,0,0,1.31,-7.29,0,2,-8.46,0.95,0,39,0.83,1.45,0,0.53,0,1.09,-0.35,0,-0.1,0,0,21,147.17,1.01,20.23,47.17,60.36,6.25,0.43,0,1.02,0,3.99,0.02,0,0,0,32.46,0,0,0,5.12,10.18,171.25,-0.08,0.01,0.78,9.02,0,45.63,0,0,1.84,0,6.82,5.14,0,32.94,2.01,1,0.78,1.31,31.06,1.35,0.13,11.61,0,2.27,8.98,0.77,0.03,29.79,-0.02,3.55,3.26,0,0,-291.6,0,2.08,0,-0.1,288.51,0,0,0.12,0,7.11,0,1.53,0,111.41,0,38.16,27.94,13.56,0,1.6,1.61,0,-0.01,0,0.66,8.47,3.4,0,0.01,0,0,1.17,0,0,6097.17,84.53,469.47,0.86,43.6,0,0,0,0,0,0.93,0,0,6.13,1.78,37.82,30.87,0.03,7.55,0,0,0,0.96,0,0,13.55,0,0,37.04,1.21,0,0,0,0,961.51,1.05,0.07,13.32,0,0.28,3.7,0.09,0,3,0,0,0,5.3,1.25,3.61,0,58.07,-0.18,0.94,0,-0.14,-6.8,0,0,27.87,0,2.33,0.31,0.91,0,-0.36,-0.68,0.45,0,1.21,0,2.3,2.32,0,0.18,2.86,1.85,0.02,0,1.23,0.5,16.66,0,-0.18,-0.18,0,0,0,1.68,5.12,0,5.24,0,2.05,2.6,5.24,0,-145.74,1994.67,4.78,0.33,-3.72,139.71,0,5.74,0,2,1.06,0.18,0.64,1.21,3.89,3.35,0,-0.02,0,0,26.27,110.81,0.79,7,4.9,0,4623.72,0.77,0,0.16,4.71,0,18.56,104.21,24.82,2.26,0.07,-2.36,-0.04,0,0.86,0.12,0,1,0.9,5.97,0,0,0,38.14,0,0.09,0,0,0,0,0,0,931.15,0,1.35,5,0,0.82,130.1,0.98,0,0,0.14,0,36.16,5.33,14.89,0,-12.78,0,0,0,0.18,0.63,0,7.94,898.91,0,0,0,0,1290.3,0,1.15,0.07,0.48,0,5.27,1.68,0,0,0.79,0.19,-0.14,3.31,0.21,0,65.17,32,1.79,1.13,5.84,1.36,-0.16,0,1.37,0.32,0,0,0,11.13,2.46,2.86,1.98,35.23,4,0.88,0,0.69,0.08,-9.68,10.45,0.19,0,0,0.68,1.4,0,0,0.14,2.72,0.28,-1.69,0,0,5,0.79,0,0.08,0,0,1.01,0,0,0.46,6.1,0.1,799.11,23.07,0.18,2.07,3.51,5236.19,0,0.19,-0.32,0,0,3.12,0,0.82,0,0.78,0.85,0,106.23,7.39,0,42.49,0,0,0,0,3.23,0,0,0,-0.22,9,0.14,0.75,8.6,0,0,0,26.2,3832.57,2,4.71,0,6.98,32.47,-0.06,0,0,6.07,1.79,-2.82,0.07,0,0,0.94,2,4.11,1.67,0,0.02,0,17.35,3.38,0,5.11,8.01,0,118.89,3847.31,41.81,0,0,0.51,5.34,3.5,9.49,6.33,0.12,2.19,0,109.25,8.77,2.41,1.83,0,0.11,0,-0.03,4.13,12.83,161.87,0.02,0,1.16,0,0,1.3,-198.45,0.03,3.18,-0.07,5.82,-0.02,1.04,0,0,0,0.44,27.33,35.26,8.63,1.61,3.46,9.28,0.09,611.4,0.89,0.07,0,0,-0.04,36.78,1694.07,0,0,0,7.46,0,0.68,0,0.99,0,5.57,8.57,9.87,-5.37,0,0,0.59,0.98,0,0,-0.88,2.27,0,0,1.65,26.27,-152.22,0,5.83,0,0,74.73,1.98,1.66,3.86,0,0.87,0.79,0,12.59,1.4,8.81,0,-0.03,-0.1,0,0,0,4,0.01,12.22,0,7920.69,0.04,0,-153.96,0.84,7,0,0,0,0,5,0.04,0.6,0.22,7.52,0,0.25,0,1,0.51,0,0,0.1,36.78,0,24.61,0.43,2984.99,0,10.18,0.98,0.74,0,0.63,0,0,0,26.27,5.19,10.46,0,0.52,6,3.45,0,0,0,4.68,0.29,1.16,8.02,0.74,7.4,-3.95,0,3,0,0.88,0.53,3.18,0,0,-0.23,7.88,0,37.29,1.29,4.27,3.35,0,0,12.68,0.01,0,0,26.87,1.05,0,3.41,1.95,0,0,0.5,0,0.38,0.26,-0.16,2.92,148.92,0,6.89,0,0,0,2.37,3.24,0,0.76,177.51,-0.24,1054.29,0,1.7,0.29,0,0.25,0,0,9.7,7.43,-0.02,51.5,-1.53,3.86,0,-0.01,0,46.03,0,0,3.07,2.19,1.17,1.78,1,0,0,0,2.36,0,4.09,0,956.16,0,0.46,0,-0.02,0.82,0.09,23.26,0,1.01,0.79,2,0,6.45,0.53,0.42,0.3,1.07,4.27,0.23,0,9,21.78,28.95,23.07,0,0,1306.89,0,0,2.83,5.14,-81.88,26.68,0.87,2.75,0,0.82,5,93.39,0.45,0.28,0.46,0.59,0,0,3.21,0,0,2.42,66.78,0,47.03,7.55,0,0.57,11.81,0,0.04,0,14.64,111.43,3,0.01,0,0,0.08,0,3.22,0,8.12,1.84,26.3,46.02,0,0,1.55,4.14,0,0.02,-0.02,16.77,0.01,0,-0.25,7.72,22.72,0,37.23,513.26,0,0.11,5588.24,0.81,22,1.23,-0.53,5.63,0,0.15,0.67,0,0.03,0,0,1111.54,0,0,0,2.08,0,0.48,0,0,8.05,0,-0.3,-0.05,-17.98,-0.08,2,0,3.14,0.99,4.09,0,0,1.67,0.55,0.88,0.5,0.4,11.89,1.44,0.21,3.13,0.01,0,44.11,0.54,0,-0.21,16.16,0,1120.96,0.42,0,0,0,0,0,4.39,0,17.31,-0.01,-0.01,0,0,0,0,1.75,8.86,127.12,803.22,2.26,-3.25,-0.08,0,6.12,1.73,0,0,0,8.7,-0.56,5.41,59.83,0,28.03,0.53,1467.31,0,0,0,2.26,1.5,0,0.37,0.4,0,0.4,0,-0.08,1.86,0,0,0.32,-1.53,10.17,0.07,6434.65,0.37,2.84,0,0.81,0,-0.28,1.13,0,-0.01,0.02,-0.68,0,0,23,0,45.66,0,482.79,0,5.84,9.05,27.64,126.82,0,0,0,3.26,0,3.99,-0.62,-0.21,4.86,0,0.08,0.74,1.66,0.25,0,5.11,-0.17,0,0,7.1,7,-0.14,0,6.1,0.02,0,0.95,0.6,0,0,41.81,0,0.09,0.02,0,0,0,5,0.91,8.02,0,-0.2,0,0.86,2.07,4.13,0.76,5.79,4.17,0,-0.37,0.01,33.55,1.76,2.94,2.89,0.32,0.23,595.51,0,2.73,2.48,0.89,0.82,0,0,202.92,-1.07,0,21,0,0,2.78,598.19,1.2,2583.79,0,-0.14,0.56,0,1.1,0.07,0.79,0.39,95.03,0,1.21,1.17,0,8.43,-0.15,0,0,-41.26,167.45,8.93,0,0.81,1.81,0,1.04,0.1,0,0.89,0,0.2,0.69,281.58,-0.09,1.33,0,-149.6,0,0,0.82,0,0,185.08,17.47,0,0,1.39,11.34,0.44,0,0,-0.18,1.98,3.01,1081.8,20.77,34.74,0,0,-109.8,353.7,4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+UMLKV0205,T,DIETHYL ETHER,C4H10O,Ether (has a C-O-C 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+UMLKV0206,T,METHYL-TERT-BUTYL ETHER,C5H12O,Ether (has a C-O-C bond),Ethers,1634-04-4,15413,CC(C)(C)OC,0.4065,0,0,0.57,-1.92,-6.84,0,0.4,0,0,0,0.27,0,12.96,0,0,0.13,0,0.04,0,0,0.1,0,0.54,0.45,0,0,1.56,0.32,-1.92,0.42,0,0,0,0,2.65,0,0,0,17.16,4.52,65.41,-0.03,337.58,0,0,0,0,0.94,1.43,0,0,0,0,1.8,11.79,0.48,0,0.5,0,38.34,3,0,0,1,0,2.99,0.27,19.34,0,0,0,4.96,0.08,0,1,0,0,0,0,0.91,0.49,0.68,1.25,0,0,1.57,0,0,-8.37,-0.06,0,2.56,134.62,0,0,0,0,0,0,23.32,0,0,0,0.03,14.94,16.75,0,0.94,232.8,0,0,0,0,6.37,0,0,0,8.91,0,3.37,-0.06,7.8,0,0,191.34,0,1.78,7.99,0,0,0,0,0,0,0,0,0.18,-0.98,0.93,0,0,4.8,4.89,0.14,-0.93,0,0,6,0.94,-881.71,0,3.36,0,0,0,5,0,0.36,0.27,0,150.39,0,2.02,0,5.89,-1.08,0,0,24,3.61,8.46,0,0,1.28,0.27,1.21,0.08,0,0.5,0,0,0,0,0,172.2,131.68,0,-0.51,1,-0.07,0,0,0,0,10.65,0,4,0,0.08,0,0,0.22,0.54,0,0.47,0,0,0,0,-0.19,0,0,17,148.5,0,9.87,17.65,0,3,0.33,0,1.13,0,3.09,0,0,0,0,14.95,0,0,0,3.4,4.94,0,-0.02,0.49,0.96,3,0,16.91,0,0,1.21,0,5.9,6.39,0,21.93,1.9,0,0.87,0.27,26.82,0.09,0.04,10.26,0,1.16,0,0.86,0,14.93,0,1.59,1.79,0,0,330.07,0,0.94,0,0,309.52,0,0,0,0,5.21,0,1.32,0,133.88,0,7.78,5.45,0,0,1.39,1.59,0,0.01,0,0.79,0,2.11,0,0,0,0,0,0,0,4992.78,37.02,230.73,0.44,32.14,0,0,0,0,0,0,0,0,1.63,2.48,13.5,12,0,7.53,0,0,0,1.06,0,0,10.27,0,0,11.8,0,0,0,0,0,187.67,0.96,0.11,6.82,0,0,4.64,0.31,0,0,0,0,0,12.49,0,2.49,0,23.05,0,0,0,0,-9.84,0,0,22.18,0,2.33,0,1.11,0,-0.5,0,0.31,0,1.21,0,1.79,9.63,0,0,0,1.74,0,0,0.08,0.25,10.47,0,0,0,0,0,0,0.27,2.85,0,2.59,0,2.32,0,2.59,0,-817.79,0,4,0.12,0,137.22,0,4.11,0,1,0.63,0,-2.38,0,3.66,2.06,0,-0.04,0,0,9.67,0,2.94,5,2.95,0,0,0,0,0.04,4.94,0,0,0,0.94,0,-0.36,0,0.03,0,0.5,0.09,0,0.89,0.53,10.06,0,0,0,12.4,0,0,0,0,0,0,0,0,186.79,0,0,0,0,0.27,88.09,0.61,0,0,0,0,26.76,3.51,4.94,0,0,0,0.35,0,0.57,0.2,0,8.26,27.43,0,0,0,0,832.18,0,4.91,0,0.37,0,2.96,0.02,0,0,0.25,0.69,0,2.73,0.38,0,0,24,1.78,2.22,4.25,1.06,0,0,0,0.19,0,0,0,3.39,2.13,2.56,1.19,14.6,2,1.51,0,0.02,1.11,-10.08,0,0.6,0,0,0.02,0,0,0,2.45,2.52,0.28,1,0,0,3,0.39,0,0.02,0,0,0,0,0,0,2.42,0,557.79,8.58,0,1.36,3.5,4418.14,0,0.25,-0.41,0,0,2.7,0,0,0,0.25,2.11,0,114.58,6.72,0,0,0,0,0,0,2.7,0,0,0,0,6,0.35,0.5,7.19,0,0,0,0,2706.98,1.52,4.94,0,5.24,24.61,0.33,0,0,3.87,0,-1.99,0,0,0,0.94,1,3.81,0.12,0,0,0,18.18,0,0,2.85,0,0,19.7,3038.43,13.81,0,0,0,5.32,3.22,0,6.53,0,0,0,69.25,1.63,0,7.62,0,0,0,0.02,3.17,6.24,88.3,0.01,0,0.02,0,0,0.91,0,0.03,1.44,0.07,0,0,0.94,0,0,0,0.67,24.15,26.85,2.28,0,3.46,3.95,0.94,0,0.51,0,0,0,0,21.61,1323.09,0,0,0,7.54,0,0.82,0,0,0,3.86,2.25,0.68,0,0,0,0,0.49,0,0,0.98,2.52,0,0,0.54,9.67,0,0,4.25,0,0,0,1.84,0.43,2.22,0,0.83,0.25,0,6.36,0,9,0,-0.12,0.14,0,0,0,0.31,0.02,8.97,0,5262.62,0,0,-279.05,0,5,0,0,0,0,3,0,0.54,0.36,0,0,0.31,0,0,0,0,0,0,21.66,0,8.89,0.42,0,0,0,0,0.44,0,0.45,0,0,0,9.67,2.65,4,0,0.45,3,2.19,0,0,0,4.53,0.4,1.1,2.82,0.49,6.88,-6.2,0,0,0,1,2.01,1.44,0,0,-0.34,4.93,0,19.83,0.87,2.56,2.67,0,0,6.51,0.01,0,0,14.04,0.61,0,1.72,0,0,0,0.25,0,0,0.33,-0.05,2.41,0,0,0,0,0.2,0,2.46,1.84,0,3.24,139.58,0.15,605.74,0,0.06,0.23,0,0,0,0,5.38,0,0,0,0,0,0,0.41,0,17.08,0,0,0.21,1.4,0.29,0.94,1,0,0,0,1.68,0,9.58,0,0,0,0.47,0,-0.27,0,0,17.6,0,0.74,0,0,0,3.84,0.51,0.42,0.66,2.11,2.56,-0.03,0,6,16.7,11.46,8.58,0,0,0,0,0,2.4,3.24,-21.17,19.77,0.83,2.84,0,1.23,0,80.7,0.42,0.27,0.4,1.03,0,0,2.71,0,0,0.17,54.97,0,45.31,7.32,0,1.04,8.92,0,0.2,0,9.49,0,0,0.04,0,0,0,0,0,0,8.17,1.21,9.23,17.08,0,0,1.55,3.31,0,0.06,0.38,0,-0.07,0.08,0.18,7.75,0,0,32.05,124.23,0,0,4253.93,0.5,17,0.94,0,0,0,0.54,0,0,0,0,0,0,0,0,0,1.39,0,0.41,0,0,4.01,1,-0.4,0,-6.01,2.21,1,0,2.22,0,3.61,0,0,0,2.05,0,0.25,0.78,12,1.71,0.2,1.62,-0.59,0,17.71,0.63,0,0,5.79,0,0,0.87,0,0,0,0,0,0,0,590.19,0,0,0,0,0,0,1.94,2.07,0,739.02,0,-3,0,0,6.08,1.71,0,0,0,2.32,-1.98,2.85,42.88,0,14.66,0.5,962.41,0,0,0,1.95,1.7,0,0.7,0.81,0,0.53,0,-0.17,1.82,0,0,0.71,-3.34,4.67,0.11,5119.87,0.42,0,0,0.89,0,0,0,0,0,0,-1.31,0.25,0,18,0,16.93,0,476.4,0,3.22,1.64,12.28,43.03,0,0,0,3.03,0,0,-0.29,-0.31,6.11,0,0.08,0.5,0,0,0,2.85,0,0,0,3.38,3,-0.22,0,4.99,0.04,0,0.93,1.07,0,0,13.81,0,0.06,0.06,0,0,0,1,0,5.01,0,0.16,0,1,0.54,2.32,0,0,2.83,0,0,0.05,24.41,0.93,2.46,2.99,15.13,0.14,0,0,2.23,0,0.56,1.5,0,0,0,-1.14,0,17,0,1,3.37,602.6,0,0,0,7.82,0.23,0,0,0.24,0.38,0.31,41.81,0,1.21,2.11,0,4.63,0.23,0,0,0,128.1,4.92,0,0.49,0,0,0.94,0,0,0.04,0,0.35,0.51,254.2,0,0,0,-167.31,0,0,1.53,0,0,0,18.18,0,0,1.54,408.4,0.37,0,0,0,1.06,0,815.63,14.83,30.99,0,0,-89.6,257.33,0,0,1.06,0,1.84,0,0,0.01,0,0,3.6,8.91,0,0.54,0,0.71,0,0.04,0,13.73,0,0.88,17.66,3.46,8.59,2.08,0,0.5,0,0,0,1.29,0,0,20.18,0,63,0,0,0,0,1.08,0,0,0,0,0,0,0,8.58,3.08,5.33,317.45,306.7,6.71,0.4,0,233.36,0.97,0,15.03,1.25,0.06,0,0,0,11.46,10.66,-22.24,3,0.27,0,0.48,0,3.58,0,37.02,0,0,0,42.68,0.27,0,165.16,0.15,1.41,0,0,78.27,2.46,0,5.26,0,-0.14,0.44,0.12,-24.78,0,15.9,0,-6.77,0,0.17,0,0,0,0.27,0,0,0,20.38,0,3.59,0,19.92,7.79,0,0,0,4.84,3,28.68,0,0,1.32,23.07,1.47,20.43,0.5,0,2.95,0,0,9.02,0.19,0,0,3.6,3.34,2.86,3.58,0,0,0,0,0,0,14.6,0.94,3,0,2.02,28,0,16.96,1.48,0,0,1.33,5.21,0,0,0.94,0,1.85,0,0,0.28,0,0,-0.8,0,10.26,0,23.32,0,0,989.48,0,0.5,492.01,0,0,0,0,0,0,0,0,0.17,0,0,0,36.56,181.4,1,0,0,3.8,0,0,0,0,0,0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+UMLKV0207,T,TETRAHYDROFURAN,C4H8O,Ether (has a C-O-C bond),Cyclic 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diff --git a/docs/tutorials/Getting Started/scripts/limit_input_descriptors.py b/docs/tutorials/Getting Started/scripts/limit_input_descriptors.py index 9bbf12e..9af77de 100644 --- a/docs/tutorials/Getting Started/scripts/limit_input_descriptors.py +++ b/docs/tutorials/Getting Started/scripts/limit_input_descriptors.py @@ -1,23 +1,13 @@ from ecnet import Server +from ecnet.utils.logging import logger def main(): - sv = Server(log_level='debug', num_processes=4) - sv.import_data( - '../kv_model_v1.0_full.csv', - sort_type='random', - data_split=[0.6, 0.2, 0.2] - ) - sv.limit_input_parameters( - limit_num=15, - output_filename='../kv_model_v1.0.csv', - use_genetic=True, - population_size=30, - num_generations=10, - mut_rate=0.2, - max_mut_amt=1 - ) + logger.stream_level = 'debug' + sv = Server(num_processes=4) + sv.load_data('../kv_model_v1.0_full.csv') + sv.limit_inputs(15, output_filename='../kv_model_v1.0.csv') if __name__ == '__main__': diff --git a/docs/tutorials/Getting Started/scripts/train_select_candidates.py b/docs/tutorials/Getting Started/scripts/train_select_candidates.py index 0dd4115..966fd99 100644 --- a/docs/tutorials/Getting Started/scripts/train_select_candidates.py +++ b/docs/tutorials/Getting Started/scripts/train_select_candidates.py @@ -1,27 +1,24 @@ from ecnet import Server +from ecnet.utils.logging import logger def main(): - sv = Server(log_level='debug', num_processes=4) - sv.import_data( - '../kv_model_v1.0.csv', - sort_type='random', - data_split=[0.6, 0.2, 0.2] - ) + logger.stream_level = 'debug' + sv = Server(num_processes=4) + sv.load_data('../kv_model_v1.0.csv') sv.create_project( 'kinetic_viscosity', - num_builds=1, - num_nodes=5, + num_pools=5, num_candidates=25 ) - sv.train_model( - validate=True, + sv.train( shuffle='train', - data_split=[0.6, 0.2, 0.2] + split=[0.7, 0.2, 0.1], + validate=True, + selection_set='test' ) - sv.select_best(dset='test') - sv.save_project(clean_up=True) + sv.save_project(del_candidates=True) if __name__ == '__main__': diff --git a/docs/tutorials/Getting Started/scripts/tune_hyperparameters.py b/docs/tutorials/Getting Started/scripts/tune_hyperparameters.py index ca73256..fa11e35 100644 --- a/docs/tutorials/Getting Started/scripts/tune_hyperparameters.py +++ b/docs/tutorials/Getting Started/scripts/tune_hyperparameters.py @@ -1,18 +1,14 @@ from ecnet import Server +from ecnet.utils.logging import logger def main(): - sv = Server(log_level='debug', num_processes=4) - sv.import_data( - '../kv_model_v1.0.csv', - sort_type='random', - data_split=[0.6, 0.2, 0.2] - ) - sv.tune_hyperparameters( - num_employers=30, - num_iterations=10 - ) + logger.stream_level = 'debug' + sv = Server(num_processes=4) + sv.load_data('../kv_model_v1.0.csv') + sv.tune_hyperparameters(20, 20, shuffle='train', split=[0.7, 0.2, 0.1], + eval_set='test') if __name__ == '__main__': diff --git a/docs/tutorials/Getting Started/scripts/use_project.py b/docs/tutorials/Getting Started/scripts/use_project.py index bd14ca4..3332177 100644 --- a/docs/tutorials/Getting Started/scripts/use_project.py +++ b/docs/tutorials/Getting Started/scripts/use_project.py @@ -1,23 +1,13 @@ from ecnet import Server +from ecnet.utils.logging import logger def main(): - sv = Server( - project_file='kinetic_viscosity.prj', - log_level='debug' - ) - sv.use_model( - dset='test', - output_filename='../kv_test_results.csv' - ) - sv.calc_error( - 'rmse', - 'mean_abs_error', - 'med_abs_error', - 'r2', - dset='test' - ) + logger.stream_level = 'debug' + sv = Server(prj_file='kinetic_viscosity.prj') + sv.use(dset='test', output_filename='../kv_test_results.csv') + sv.errors('rmse', 'mean_abs_error', 'med_abs_error', 'r2', dset='test') if __name__ == '__main__': diff --git a/docs/usage/installation.md b/docs/usage/installation.md new file mode 100644 index 0000000..1788ec9 --- /dev/null +++ b/docs/usage/installation.md @@ -0,0 +1,31 @@ +# Installation + +### Prerequisites +- Have Python 3.5/3.6 installed +- Have the ability to install Python packages + +### Install via pip +If you are working in a Linux/Mac environment: +``` +sudo pip install ecnet +``` + +Alternatively, in a Windows or virtualenv environment: +``` +pip install ecnet +``` + +Note: if multiple Python releases are installed on your system (e.g. 2.7 and 3.6), you may need to execute the correct version of pip. For Python 3.6, change **"pip install ecnet"** to **"pip3 install ecnet"**. + +To update your version of ECNet to the latest release version, use: +``` +pip install --upgrade ecnet +``` + +### Install from source +Download the ECNet repository, navigate to the download location on the command line/terminal, and execute: +``` +python setup.py install +``` + +Additional package dependencies (ColorLogging, Ditto, ecabc, Keras, NumPy, PubChemPy, PyYaml, TensorFlow) will be installed during the ECNet installation process. If raw performance is your thing, consider building numerical packages like TensorFlow and NumPy from source. diff --git a/docs/usage/quickstart.md b/docs/usage/quickstart.md new file mode 100644 index 0000000..8325453 --- /dev/null +++ b/docs/usage/quickstart.md @@ -0,0 +1,197 @@ +# Quick Start + +ECNet operates using a **Server** object that interfaces with data utility classes, error calculation functions, and neural network creation classes. The Server object handles importing data and model creation for your project, and serves the data to models. Configurable variables for neural networks, such as learning rate, number of neurons per hidden layer, activation functions for hidden/input/output layers, and number of training epochs are found in a **.yml** configuration file. + +## Model configuration file + +For training, we apply the Adam optimization algorithm to feed-forward neural networks. Here is the default model configuration: + +``` +--- +beta_1: 0.9 +beta_2: 0.999 +decay: 0.0 +epochs: 2000 +epsilon: 0.0000001 +hidden_layers: +- - 32 + - relu +- - 32 + - relu +learning_rate: 0.001 +output_activation: linear +``` + +## Using the Server object + +To get started, create a Python script to handle your task and copy an ECNet-formatted CSV database file to your working directory. The Server object will create a default configuration file if an existing one is not specified or found. Example scripts, configuration files, and databases are provided ([examples/config](https://github.com/ECRL/ECNet/tree/master/examples), [databases](https://github.com/ECRL/ECNet/tree/master/databases)). + +Your first steps are importing the Server object, initializing the Server and importing some data: + +```python +from ecnet import Server + +# Initialize a Server +sv = Server() + +# If `config.yml` does not already exist in your working directory, it will be created with +# default values; to specify another configuration file, use the model_config argument +sv = Server(model_config='my_model_configuration.yml') + +# You can utilize parallel processing (multiprocessing) for model training and hyperparameter +# tuning: +sv = Server(num_processes=4) +sv.num_processes = 8 + +# Import an ECNet-formatted CSV database +sv.load_data('my_data.csv') + +# Learning, validation and test sets are defined in the database's ASSIGNMENT column; to use +# random set assignments, supply the `random` and `split` arguments: +sv.load_data( + 'my_data.csv', + random=True, + split=[0.7, 0.2, 0.1] +) +# 70% of data is in the learning set, 20% in the validation set and 10% in the test set +``` + +ECNet utilizes console and file logging - by default, it will not log anything to either the console or a file. To enable logging functionality, we can use ECNet's logger: + +```python +from ecnet.utils.logging import logger + +# Available levels are `debug`, `info`, `warn`, `error`, `crit`, `disable` + +# Set the console log level to `info`: +logger.stream_level = 'info' + +# Set the file log level to `info`: +logger.file_level = 'info' + +# Specify a directory to save log files: +logger.log_dir = 'path\to\my\log\directory' +``` + +You can change all the model configuration variables from your Python script without having to edit and re-open your model configuration file: + +```python +# Configuration variables are found in the Server's '._vars' dictionary +sv._vars['learning_rate'] = 0.05 +sv._vars['beta_2'] = 0.75 +sv._vars['hidden_layers'] = [[32, 'relu'], [32, 'relu']] +sv._vars['epochs'] = 10000 +``` + +Optimal input dimensionality, i.e. finding a balance between runtime and precision/accuracy, is often beneficial. To limit input dimensionality to a specified number of influential input parameters, ECNet utilizes random forest regression: + +```python +# Find the 15 most influential input parameters +sv.limit_inputs(15) + +# Find the 15 most influential input parameters, and save them to an ECNet-formatted database: +sv.limit_inputs(15, output_filename='my_limited_data.csv') +``` + +Optimal hyperparameters are essential for mapping inputs to outputs during neural network +training. ECNet utilizes an artificial bee colony, [ECabc](https://github.com/ecrl/ecabc), to optimize hyperparameters such as +learning rate, beta, decay and epsilon values, and number of neurons per hidden layer: + +```python +# Tune hyperparameters for 50 iterations (search cycles) with 50 employer bees: +sv.tune_hyperparameters(50, 50) + +# By default, all bees will use the same set assignments; to shuffle them: +sv.tune_hyperparameters(50, 50, shuffle='all', split=[0.7, 0.2, 0.1]) +# To shuffle only the training sets (learning and validation), supply `train` instead + +# By default, bees are evaluated on their performance across all sets; to specify a set to +# perform the evaluation: +sv.tune_hyperparameters(50, 50, eval_set='test') +# Available sets are `learn`, `valid`, `train`, `test`, None (all sets) + +# The ABC will measure error using RMSE; to change the error function used: +sv.tune_hyperparameters(50, 50, eval_fn='mean_abs_error') +# Available functions are `rmse`, `mean_abs_error`, `med_abs_error` +``` + +ECNet is able to create an ensemble of neural networks (candidates chosen from pools) to +predict a final value for the project. Projects can be saved and used at a later time. + + +```python +# Create a project 'my_project' with 5 pools, 75 candidates per pool: +sv.create_project( + 'my_project', + num_pools=5, + num_candidates=75, +) + +# Train neural networks using the number of epochs in your configuration file: +sv.train() + +# To use periodic validation (training halts when validation set performance stops improving), +# supply the validate argument: +sv.train(validate=True) + +# We can shuffle either 'train' (learning and validation) or 'all' sets with the shuffle +# argument and a split: +sv.train( + shuffle='train', + split=[0.7, 0.2, 0.1] +) + +# We can retrain pre-existing candidates: +sv.train(retrain=True) + +# By default, best neural networks are selected from pools based on their performance on all +# sets; to specify a set used for evaluation: +sv.train(selection_set='test') +# Available sets are `learn`, `valid`, `train`, `test`, None (all sets) + +# By default, candidates are evaluated by measuring their RMSE on the supplied set; to specify +# another error function: +sv.train(selection_fn='mean_abs_error') +# Available functions are `rmse`, `mean_abs_error`, `med_abs_error` + +# Save your project +sv.save_project() + +# You can save it with a name other than the one assigned +sv.save_project(filename='path/to/my/save.prj') + +# When a project is saved, it will remove the folder structure it originated from; if this is +# unwanted: +sv.save_project(clean_up=False) + +# A saved project contains all candidate neural networks, even if they have not been selected; +# to remove all non-chosen candidate neural networks: +sv.save_project(del_candidates=True) + +# Predict values for the test set: +test_results = sv.use(dset='test') +# You can predict for 'learn', 'valid', 'train', 'test', or None (all) sets + +# If you want to save these results to a CSV file, supply the output_filename argument +sv.use(dset='test', output_filename='my/test/results.csv') + +# Calculates errors for the test set (any combination of these error functions can be supplied as +# arguments, and any dset listed above) +test_errors = sv.errors('rmse','r2','mean_abs_error','med_abs_error', dset='test') +``` + +Once you save a project, the .prj file can be used at a later time: + +```python +from ecnet.server import Server + +# Specify a 'prj_file' argument to open a pre-existing project +sv = Server(prj_file='my_project.prj') + +# Open an ECNet-formatted database with new data +sv.load_data('new_data.csv') + +# Save results to output file +# - NOTE: no 'dset' argument for 'use_model' defaults to using all currently loaded data +sv.use(output_filename='my/new/test/results.csv') +``` \ No newline at end of file diff --git a/docs/usage/tools.md b/docs/usage/tools.md new file mode 100644 index 0000000..db79288 --- /dev/null +++ b/docs/usage/tools.md @@ -0,0 +1,117 @@ +# ECNet Tools + +## Database creation + +ECNet databases are comma-separated value (CSV) formatted files that provide information such as the ID of each data point, an optional explicit sort type, various strings and groups to identify data points, target values and input parameters. Row 1 is used to identify which columns are used for ID, explicit sorting assignment, various strings and groups, and target and input data, and row 2 contains the names of these strings/groups/targets/inputs. Additional rows are data points. + +Our [databases](https://github.com/ECRL/ECNet/tree/master/databases) directory on GitHub contains databases for cetane number, cloud point, kinetic viscosity, pour point and yield sooting index, as well as a database template. + +You can create an ECNet-formatted database with molecule names or SMILES and (optionally) target values. The following programs must be installed for you to do so: +- [Open Babel](http://openbabel.org/wiki/Main_Page) software +- [Java JRE](https://www.oracle.com/technetwork/java/javase/downloads/jre8-downloads-2133155.html) version 6 and above + +Supplied names or SMILES must exist in a text file, one entry per line: +``` +Acetaldehyde +Acetaldehyde dimethyl acetal +Acetic acid +Acetic anhydride +Acetol +Acetone +Acetonitrile +Acetonylacetone +``` + +If target values are supplied, they must also exist in a text file (of equal length to the supplied names or SMILES): +``` +70 +147 +244 +284 +295 +133 +180 +376 +``` + +The database can then be constructed with: +```python +from ecnet.tools.database import create_db + +create_db('names.txt', 'my_database.csv', targets='targets.txt') +``` + +If SMILES strings are supplied instead of names: +```python +from ecnet.tools.database import create_db + +create_db('smiles.txt', 'my_database.csv', targets='targets.txt', form='smiles') +``` + +Your database's DATAID column (essentially Bates numbers for each molecule) will increment starting at 0001. If a prefix is desired for these values, specify it with: + +```python +from ecnet.tools.database import create_db + +create_db('names.txt', 'my_database.csv', targets='targets.txt', id_prefix='MOL') +``` + +## Chemical file/format conversion + +ECNet has a variety of tools for converting chemical files/formats: + +### Molecule name to SMILES string + +```python +from ecnet.tools.conversions import get_smiles + +smiles = get_smiles('Molecule Name') +``` + +### SMILES string to MDL Molfile + +A text file containing SMILES strings, one per line, is required: + +``` +CC1=CC=C(O1)C(C2=CC=CO2)C3=CC=C(O3)C +CCCCC1=CC=CO1 +C1CCOCC1 +CC1=CC=C(C)O1 +C1C=CCO1 +``` + +```python +from ecnet.tools.conversions import smiles_to_mdl + +# An MDL file is generated +smiles_to_mdl('smiles.txt', 'molfile.mdl') +``` + +Note that [Open Babel](http://openbabel.org/wiki/Main_Page) is required to execute this function. + +### MDL to QSPR descriptors + +An existing MDL file is required, as well as an installation of [Java JRE](https://www.oracle.com/technetwork/java/javase/downloads/jre8-downloads-2133155.html). + +```python +from ecnet.tools.conversions import mdl_to_descriptors + +# A CSV file with descriptors is generated +mdl_to_descriptors('molfile.md', 'descriptors.csv') +``` + +## ECNet .prj file usage + +Once an ECNet project has been created, the resulting .prj file can be used to predict properties for new molecules. A text file containing names or SMILES strings of new molecules, one per line, is required in addition to the .prj file. + +```python +from ecnet.tools.project import predict + +# From a names txt file +predict('molecules.txt', 'results.csv', 'my_project.prj', form='name') + +# From a SMILES txt file +predict('smiles.txt', 'results.csv', 'my_project.prj', form='smiles') +``` + +Both Open Babel and the Java JRE are required for conversions. diff --git a/ecnet/README.md b/ecnet/README.md deleted file mode 100644 index 0c96489..0000000 --- a/ecnet/README.md +++ /dev/null @@ -1,109 +0,0 @@ -# Server methods, and low-level usage of model, data_utils, error_utils, and limit_parameters - -## server.py -#### Class: Server - -Methods: -- **Server(*config_filename='config.yml', project_file=None, log_progress=True*)**: Initialization of Server object - either creates a model configuration file *config_filename*, *or* opens a preexisting *.project* file specified by *project_file*. Will log training, selection, limiting, etc. progress to the console and a log file if *log_progress* == True -- **create_project(*project_name, num_builds=1, num_nodes=5, num_candidates=10*)**: creates the folder hierarchy for a project with name *project_filename*. Optional variables for the number of builds *num_builds*, number of nodes *num_nodes*, number of candidate neural networks per node *num_candidates* - - note: if this is not called, a project will not be created, and single models will be saved to the 'tmp' folder in your working directory -- **import_data(*data_filename, sort_type='random', data_split=[0.65, 0.25, 0.1]*)**: imports the data from an ECNet formatted CSV database specified in *data_filename*. - - **sort_type** (either 'random' for random learning, validation and testing set assignments, or 'explicit' for database-specified assignments) - - **data_split** ([learning %, validation %, testing %] if using random sort_type) -- **limit_input_parameters(*limit_num, output_filename, use_genetic=False, population_size=500, num_generations=25, num_processes=0, shuffle=False, data_split=[0.65, 0.25, 0.1]*)**: reduces the input dimensionality of the currently loaded database to *limit_num* through a "retain the best" algorithm; saves the limited database to *output_filename*. If *use_genetic* is True, a genetic algorithm will be used instead of the retention algorithm; optional arguments for the genetic algorithm are: - - **population_size** (size of the genetic algorithm population) - - **num_generations** (number of generations the genetic algorithm runs for) - - **num_processes** (if your machine supports it, number of parallel processes the genetic algorithm will utilize) - - **shuffle** (shuffles learning, validation and test sets for each population member) - - **data_split** (if shuffle == True, these are data set proportions) -- **tune_hyperparameters(*target_score=None, num_iterations=50, num_employers=50*)**: optimizes neural network hyperparameters (learning rate, maximum epochs during validation, neuron counts for each hidden layer) using an artifical bee colony algorithm - - arguments: - - **target_score** (specify target score for program to terminate) - - If *None*, ABC will run for *num_iterations* iterations - - **num_iterations** (specify how many iterations to run the colony) - - Only if *target_score* is not supplied - - **num_employers** (specify the amount of employer bees in the colony) -- **train_model(*validate=False, shuffle=None, data_split=[0.65, 0.25, 0.1]*)**: fits neural network(s) to the imported data - - If validate is **True**, the data's validation set will be used to periodically test model performance to determine when to stop learning up to *validation_max_epochs* config variable epochs; else, trains for *train_epochs* config variable epochs - - **shuffle** arguments: - - **None** (no re-shuffling data for each neural network) - - **'lv'** (shuffles learning and validation sets data for each neural network) - - **'lvt'** (shuffles all sets data for each neural network) - - **data_split** ([learning %, validation %, testing %] if shuffling data) -- **select_best(*dset=None, error_fn='mean_abs_error'*)**: selects the best performing neural network to represent each node of each build; requires a project to be created - - dset arguments: - - **None** (best performers are based on entire database) - - **'learn'** (best performers are based on learning set) - - **'valid'** (best performers are based on validation set) - - **'train'** (best performers are based on learning & validation sets) - - **'test'** (best performers are based on test set) - - error_fn arguments: - - **'rmse'** (RMSE is used as the metric to determine best performing neural network) - - **'mean_abs_error'** (Mean absolute error is used as the metric to determine best performing neural network) - - **'med_abs_error'** (Median absolute error is used as the metric to determine best performing neural network) -- **use_model(*dset=None*)**: predicts values for a specified data set; returns a list of results for each build - - dset arguments: - - **None** (defaults to whole dataset) - - **'learn'** (obtains results for learning set) - - **'valid'** (obtains results for validation set) - - **'train'** (obtains results for learning & validation sets) - - **'test'** (obtains results for test set) -- **calc_error(*args, dset=None*)**: calculates various metrics for error for a specified data set - - arguments: - - **'rmse'** (root-mean-squared error) - - **'r2'** (r-squared value) - - **'mean_abs_error'** (mean absolute error) - - **'med_abs_error'** (median absolute error) - - dset values: - - **None** (defaults to calculating error for whole dataset) - - **'learn'** (errors for learning set) - - **'valid'** (errors for validation set) - - **'train'** (errors for learning & validation sets) - - **'test'** (errors for test set) -- **save_results(*results, filename*)**: saves your **results** obtained through *use_model()* to a specified output **filename** -- **save_project(*clean_up=True*)**: cleans the project directory (if *clean_up* is True, removing candidate neural networks and keeping best neural network from select_best()), copies config and currently loaded dataset into project directory, and creates a '.project' file for later use - -## model.py -#### Class: MultilayerPerceptron - -Methods: -- **add_layer(size, act_fn)**: appends a *Layer* to the MLP's layer list - - supported activation functions: 'relu', 'sigmoid', 'linear', 'softmax' -- **connect_layers()**: initializes TensorFlow variables for weights and biases between each layer; fully connected -- **fit(x_l, y_l, learning_rate, train_epochs)**: fits the MLP to the inputs (**x_l**) and outputs (**y_l**) for **train_epochs** iterations with a learning rate of **learning_rate** -- **fit_validation(x_l, x_v, y_l, y_v, learning_rate, max_epochs)**: fits the MLP, periodically checking MLP performance using validation data; learning is stopped when validation data performance stops improving - - **max_epochs** is the cutoff point if validation cutoff has not been reached -- **use(x)**: used to pass data through the trained model to get a prediction; returns predicted values -- **save(filepath)**: saves the TensorFlow session (.sess) and model architecture information (.struct) to specified filename -- **load(filepath)**: opens a TensorFlow session (.sess) and model architecture information (.struct) from specified filename - -## data_utils.py -#### Class: DataFrame -Methods: -- **DataFrame(filename)**: imports a formatted database, creates DataPoints for each data entry, grabs string and group names and counts -- **create_sets(random=False, split=None)**: create learning, validation and testing sets from database set assignments; if *random* == True, random set assignments are assigned with a split of *split=[learn%, valid%, test%]* -- **create_sorted_sets(sort_string, split)**: using *sort_string*, a string contained in the DataFrame's imported database, assigns proportions *split=[learn%, valid%, test%]* of each possible string value to learning, validation and testing sets -- **shuffle(args*, split)**: shuffles data for specified sets with *split=[learn%, valid%, test%]* set assignments - - args combinations: - - 'l', 'v', 't' (shuffles data for learning, validation and testing sets) - - 'l', 'v' (shuffles data for learning and validation sets) -- **package_sets()** returns a PackagedData object, containing NumPy arrays for learning, validation and testing input and target sets - -Functions: -- **save_results(results, DataFrame, filename)**: outputs *results* (calculated by model.py for a specified data set) to *filename*; *DataFrame* is required for outputting data entry names, strings, groups, etc. - -## error_utils.py -Notation: -- **y_hat**: predicted values -- **y**: known/training values - -Error Functions: -- **calc_rmse(y_hat, y)**: returns the root-mean-squared error -- **calc_mean_abs_error(y_hat, y)**: returns the mean absolute error -- **calc_med_abs_error(y_hat, y)**: returns the median absolute error -- **calc_r2(y_hat, y)**: returns the correlation of determination, or r-squared value - -## limit_parameters.py -Functions: -- **limit_iterative_include(DataFrame, limit_num, log_progress=True)**: limits the input dimensionality of data found in *DataFrame* to a dimensionality of *limit_num* using a "retain the best" algorithm. -- **limit_genetic(DataFrame, limit_num, population_size, num_survivors, num_generations, num_processes, shuffle=False, data_split=[0.65, 0.25, 0.1], log_progress=True)**: limits the input dimensionality of data found in *DataFrame* to a dimensionality of *limit_num* using a genetic algorithm; *population_size* indicates the number of members for each generation, *num_survivors* indicates how many members of each generation survive, *num_generations* indicates how many generations the genetic algorithm runs for, *num_processes* specifies the number of parallel processes used for creating each generation, *shuffle* indicates whether to shuffle data set assignments for each population member, and *data_split* specifies the data set assignments if shuffle == True. Will log limiting progress if *log_progress* == True. diff --git a/ecnet/__init__.py b/ecnet/__init__.py index 511a505..6480a3d 100644 --- a/ecnet/__init__.py +++ b/ecnet/__init__.py @@ -1,6 +1,2 @@ -from ecnet.server import Server -import ecnet.data_utils -import ecnet.error_utils -import ecnet.model -import ecnet.limit_parameters -__version__ = '2.1.1' +from ecnet.server import Server +__version__ = '3.0.0' diff --git a/ecnet/fitness_functions.py b/ecnet/fitness_functions.py deleted file mode 100644 index 5df9b7e..0000000 --- a/ecnet/fitness_functions.py +++ /dev/null @@ -1,172 +0,0 @@ -#!/usr/bin/env python -# -*- coding: utf-8 -*- -# -# ecnet/fitness_functions.py -# v.2.1.1 -# Developed in 2019 by Travis Kessler -# -# Contains fitness functions used for input dimensionality reduction, -# hyperparameter tuning -# - -# Stdlib imports -from multiprocessing import current_process -from os import mkdir, path - -# ECNet imports -import ecnet.model -import ecnet.error_utils - - -def limit_inputs(parameters, args): - '''Genetic algorithm cost function, supplied to the genetic algorithm - - Args: - parameters (dictionary): dictionary of parameter names and values - args (dictionary): dictionary of arguments to pass - - Returns: - float: RMSE of model used with supplied parameters - ''' - - learn_input = [] - valid_input = [] - test_input = [] - - if args['shuffle']: - args['DataFrame'].shuffle( - 'all', - split=args['data_split'] - ) - packaged_data_cf = args['DataFrame'].package_sets() - else: - packaged_data_cf = args['packaged_data'] - - for param in parameters: - learn_input_add = [ - [sublist[ - parameters[param] - ]] for sublist in packaged_data_cf.learn_x - ] - valid_input_add = [ - [sublist[ - parameters[param] - ]] for sublist in packaged_data_cf.valid_x - ] - test_input_add = [ - [sublist[ - parameters[param] - ]] for sublist in packaged_data_cf.test_x - ] - - if len(learn_input) == 0: - learn_input = learn_input_add - valid_input = valid_input_add - test_input = test_input_add - else: - for idx_add, param_add in enumerate(learn_input_add): - learn_input[idx_add].append(param_add[0]) - for idx_add, param_add in enumerate(valid_input_add): - valid_input[idx_add].append(param_add[0]) - for idx_add, param_add in enumerate(test_input_add): - test_input[idx_add].append(param_add[0]) - - if args['num_processes'] > 1: - if not path.exists('./tmp/'): - mkdir('./tmp/') - model = ecnet.model.MultilayerPerceptron( - save_path='./tmp/model_{}/model'.format( - current_process()._identity[0] % args['num_processes'] - ) - ) - else: - model = ecnet.model.MultilayerPerceptron() - model.add_layer(len(learn_input[0]), args['input_activation']) - for layer in args['hidden_layers']: - model.add_layer(layer[0], layer[1]) - model.add_layer( - len(packaged_data_cf.learn_y[0]), - args['output_activation'] - ) - model.connect_layers() - - model.fit_validation( - learn_input, - packaged_data_cf.learn_y, - valid_input, - packaged_data_cf.valid_y, - learning_rate=args['learning_rate'], - keep_prob=args['keep_prob'], - max_epochs=args['validation_max_epochs'] - ) - - return ecnet.error_utils.calc_rmse( - model.use(test_input), - packaged_data_cf.test_y - ) - - -def tune_hyperparameters(values, **kwargs): - '''Fitness function used by artificial bee colony - - Args: - values (tuple): (learning_rate, validation_max_epochs, keep_prob, - hidden_layers) - **kwargs (dict): various Server variables - - Returns: - float: RMSE - ''' - - learning_rate = values[0] - valid_max_epochs = values[1] - keep_prob = values[2] - hidden_counts = [h for h in values[3:]] - - if kwargs['shuffle']: - kwargs['DataFrame'].shuffle( - 'all', - split=kwargs['data_split'] - ) - packaged_data_cf = kwargs['DataFrame'].package_sets() - else: - packaged_data_cf = kwargs['packaged_data'] - - if kwargs['num_processes'] > 1: - if not path.exists('./tmp/'): - mkdir('./tmp/') - model = ecnet.model.MultilayerPerceptron( - save_path='./tmp/model_{}/model'.format( - current_process()._identity[0] % kwargs['num_processes'] - ) - ) - else: - model = ecnet.model.MultilayerPerceptron() - model.add_layer( - len(packaged_data_cf.learn_x[0]), - kwargs['input_activation'] - ) - for i, h in enumerate(hidden_counts): - model.add_layer( - h, kwargs['hidden_layers'][i][1] - ) - model.add_layer( - len(packaged_data_cf.learn_y[0]), - kwargs['output_activation'] - ) - model.connect_layers() - - model.fit_validation( - packaged_data_cf.learn_x, - packaged_data_cf.learn_y, - packaged_data_cf.valid_x, - packaged_data_cf.valid_y, - learning_rate=learning_rate, - keep_prob=keep_prob, - max_epochs=valid_max_epochs - ) - - return ecnet.error_utils.calc_rmse( - model.use(packaged_data_cf.test_x), - packaged_data_cf.test_y - ) diff --git a/ecnet/limit_parameters.py b/ecnet/limit_parameters.py deleted file mode 100644 index 1a79bd7..0000000 --- a/ecnet/limit_parameters.py +++ /dev/null @@ -1,263 +0,0 @@ -#!/usr/bin/env python -# -*- coding: utf-8 -*- -# -# ecnet/limit_parameters.py -# v.2.1.1 -# Developed in 2019 by Travis Kessler -# -# Contains the functions necessary for reducing the input dimensionality of a -# database to the most influential input parameters, using either an iterative -# inclusion algorithm (limit_iterative_include) or a genetic algorithm -# (limit_genetic). -# - -# Stdlib imports -from csv import writer, QUOTE_ALL -from copy import deepcopy -from multiprocessing import current_process - -# 3rd party imports -from colorlogging import ColorLogger -from pygenetics.ga_core import Population -from pygenetics.selection_functions import minimize_best_n - -# ECNet imports -import ecnet.model -import ecnet.error_utils -from ecnet.fitness_functions import limit_inputs - - -def limit_iterative_include(DataFrame, limit_num, vars, logger=None): - '''Limits the dimensionality of input data using an iterative inclusion - algorithm (best parameter is found, retained, paired with all others, best - pair retained, continues until desired dimensionality is reached); best - used with explicit sorting - - Args: - DataFrame (DataFrame): ECNet DataFrame object to limit - limit_num (int): desired input dimensionality - vars (dict): dictionary of ECNet Server model variables - logger (ColorLogger): ColorLogger object; if not supplied, does not log - - Returns: - list: list of resulting input parameter names - ''' - - retained_input_list = [] - - learn_input_retained = [] - valid_input_retained = [] - test_input_retained = [] - - packaged_data = DataFrame.package_sets() - - while len(retained_input_list) < limit_num: - - retained_rmse_list = [] - - for idx, param in enumerate(DataFrame.input_names): - - learn_input_add = [ - [sublist[idx]] for sublist in packaged_data.learn_x - ] - valid_input_add = [ - [sublist[idx]] for sublist in packaged_data.valid_x - ] - test_input_add = [ - [sublist[idx]] for sublist in packaged_data.test_x - ] - - if len(retained_input_list) is 0: - learn_input = learn_input_add - valid_input = valid_input_add - test_input = test_input_add - else: - learn_input = deepcopy(learn_input_retained) - valid_input = deepcopy(valid_input_retained) - test_input = deepcopy(test_input_retained) - for idx_add, param_add in enumerate(learn_input_add): - learn_input[idx_add].append(param_add[0]) - for idx_add, param_add in enumerate(valid_input_add): - valid_input[idx_add].append(param_add[0]) - for idx_add, param_add in enumerate(test_input_add): - test_input[idx_add].append(param_add[0]) - - model = ecnet.model.MultilayerPerceptron() - model.add_layer(len(learn_input[0]), vars['input_activation']) - for layer in vars['hidden_layers']: - model.add_layer(layer[0], layer[1]) - model.add_layer( - len(packaged_data.learn_y[0]), - vars['output_activation'] - ) - model.connect_layers() - - model.fit_validation( - learn_input, - packaged_data.learn_y, - valid_input, - packaged_data.valid_y, - learning_rate=vars['learning_rate'], - keep_prob=vars['keep_prob'], - max_epochs=vars['validation_max_epochs'] - ) - - retained_rmse_list.append(ecnet.error_utils.calc_rmse( - model.use(test_input), - packaged_data.test_y)) - - rmse_val, rmse_idx = min( - (rmse_val, rmse_idx) for (rmse_idx, rmse_val) in enumerate( - retained_rmse_list - ) - ) - - learn_retain_add = [ - [sublist[rmse_idx]] for sublist in packaged_data.learn_x - ] - valid_retain_add = [ - [sublist[rmse_idx]] for sublist in packaged_data.valid_x - ] - test_retain_add = [ - [sublist[rmse_idx]] for sublist in packaged_data.test_x - ] - - if len(retained_input_list) is 0: - learn_input_retained = learn_retain_add - valid_input_retained = valid_retain_add - test_input_retained = test_retain_add - else: - for idx, param in enumerate(learn_retain_add): - learn_input_retained[idx].append(param[0]) - for idx, param in enumerate(valid_retain_add): - valid_input_retained[idx].append(param[0]) - for idx, param in enumerate(test_retain_add): - test_input_retained[idx].append(param[0]) - - retained_input_list.append(DataFrame.input_names[rmse_idx]) - if logger is not None: - logger.log( - 'debug', - 'Currently retained: {}'.format(retained_input_list), - call_loc='LIMIT' - ) - logger.log( - 'debug', - 'Current RMSE: {}'.format(rmse_val), - call_loc='LIMIT' - ) - - logger.log( - 'debug', - 'Limited inputs: {}'.format(retained_input_list), - call_loc='LIMIT' - ) - - return retained_input_list - - -def limit_genetic(DataFrame, limit_num, vars, population_size, num_generations, - num_processes, shuffle=False, data_split=[0.65, 0.25, 0.1], - mut_rate=0, max_mut_amt=0, logger=None): - '''Limits the dimensionality of input data using a genetic algorithm - - Args: - DataFrame (DataFrame): ECNet DataFrame object to limit - limit_num (int): desired input dimensionality - vars (dict): dictionary of ECNet Server model variables - population_size (int): size of genetic algorithm population - num_generations (int): number of generations to run the GA for - num_processes (int): number of concurrent processes used by the GA - shuffle (bool): whether to shuffle the data sets for each population - member - data_split (list): [learn%, valid%, test%] if shuffle == True - mut_rate (float): probability that a population member is subject - to mutation - max_mut_amt (float): if mutating, how much a parameter can mutate - (proportionally) - logger (ColorLogger): ColorLogger object; if not supplied, does not log - - Returns: - list: list of resulting input parameter names - ''' - - packaged_data = DataFrame.package_sets() - - cost_fn_args = { - 'DataFrame': DataFrame, - 'packaged_data': packaged_data, - 'shuffle': shuffle, - 'data_split': data_split, - 'num_processes': num_processes, - 'learning_rate': vars['learning_rate'], - 'keep_prob': vars['keep_prob'], - 'hidden_layers': vars['hidden_layers'], - 'input_activation': vars['input_activation'], - 'output_activation': vars['output_activation'], - 'validation_max_epochs': vars['validation_max_epochs'] - } - - population = Population( - size=population_size, - cost_fn=limit_inputs, - cost_fn_args=cost_fn_args, - num_processes=num_processes, - select_fn=minimize_best_n - ) - - for i in range(limit_num): - population.add_parameter(i, 0, DataFrame.num_inputs - 1) - - population.generate_population() - if logger is not None: - logger.log( - 'debug', - 'Generation: 0 - Population fitness: {:.5f}'.format( - float(population.med_cost_fn_val) - ), call_loc='LIMIT' - ) - logger.log('debug', '\tBest fitness: {}'.format( - population.best_cost_fn_val - ), call_loc='LIMIT') - logger.log('debug', '\tBest parameters: {}'.format( - [DataFrame.input_names[val] for val in - population.best_parameters.values()] - ), call_loc='LIMIT') - - for gen in range(num_generations): - population.next_generation(mut_rate, max_mut_amt) - if logger is not None: - logger.log( - 'debug', - 'Generation: {} - Population fitness: {:.5f}'.format( - gen + 1, - float(population.med_cost_fn_val) - ), - call_loc='LIMIT' - ) - logger.log('debug', '\tBest fitness: {}'.format( - population.best_cost_fn_val - ), call_loc='LIMIT') - logger.log('debug', '\tBest parameters: {}'.format( - [DataFrame.input_names[val] for val in - population.best_parameters.values()] - ), call_loc='LIMIT') - - input_list = [DataFrame.input_names[val] for val in - population.best_parameters.values()] - - if logger is not None: - logger.log( - 'debug', - 'Best member fitness score: {}'.format( - population.best_cost_fn_val - ), - call_loc='LIMIT' - ) - logger.log( - 'debug', - 'Best member parameters: {}'.format(input_list), - call_loc='LIMIT' - ) - - return input_list diff --git a/ecnet/model.py b/ecnet/model.py deleted file mode 100644 index 7aa5a37..0000000 --- a/ecnet/model.py +++ /dev/null @@ -1,384 +0,0 @@ -#!/usr/bin/env python -# -*- coding: utf-8 -*- -# -# ecnet/error_utils.py -# v.2.1.1 -# Developed in 2019 by Travis Kessler -# -# Contains functions necessary creating, training, saving, and reusing neural -# network models -# - -# Stdlib imports -import pickle -from pickle import dump, load -from functools import reduce -from os import environ, mkdir, path -from random import uniform -from multiprocessing import current_process -from copy import deepcopy -from warnings import filterwarnings - -# 3rd party imports -from tensorflow import add, global_variables_initializer, matmul, nn -from tensorflow import placeholder, random_normal, reset_default_graph -from tensorflow import Session, square, train, Variable -from numpy import asarray, isinf, isnan, nan_to_num, seterr, sqrt as nsqrt - -# ECNet imports -from ecnet.error_utils import calc_rmse - -environ['TF_CPP_MIN_LOG_LEVEL'] = '2' -# filterwarnings('ignore', category=RuntimeWarning) - - -def __linear_fn(n): - '''Linear definition for activation function dictionary - ''' - return n - - -ACTIVATION_FUNCTONS = { - 'relu': nn.relu, - 'sigmoid': nn.sigmoid, - 'softmax': nn.softmax, - 'linear': __linear_fn -} - - -class Layer: - - def __init__(self, size, act_fn): - '''Layer object: contains layer size (number of neurons), activation - function - - Args: - size (int): number of neurons in the layer - act_fn (str): 'relu', 'sigmoid', 'softmax', 'linear' - ''' - - assert type(size) is int, \ - 'Invalid size type: {}'.format(type(size)) - assert act_fn in list(ACTIVATION_FUNCTONS.keys()), \ - 'Invalid activation function: {}'.format(act_fn) - - self.size = size - if act_fn not in ACTIVATION_FUNCTONS.keys(): - raise ValueError( - 'Unsupported activation function {}'.format(act_fn) - ) - self.act_fn = ACTIVATION_FUNCTONS[act_fn] - - def __len__(self): - ''' - Layer length = number of neurons = layer.size - ''' - - return self.size - - -class MultilayerPerceptron: - - def __init__(self, save_path=None, id=0): - '''Neural network (multilayer perceptron) - contains methods for training, - using, saving and opening neural network models - - Args: - save_path (str): if not None, saves model to this path - ''' - - assert type(id) is int, 'Invalid id type: {}'.format(id) - - self.__weights = [] - self.__biases = [] - self._layers = [] - self._id = id - if save_path is None: - save_path = './tmp/model_{}'.format(id) - self._filename = save_path - reset_default_graph() - - def add_layer(self, size, act_fn): - '''Add a layer to the model - - Args: - size (int): number of neurons in the layer - act_fn (str): activation function of the layer: - - 'relu', 'sigmoid', 'softmax' or 'linear' - ''' - - self._layers.append(Layer(size, act_fn)) - - def connect_layers(self): - '''Fully connects each layer added using add_layer() - ''' - - for layer in range(len(self._layers) - 1): - self.__weights.append( - Variable(random_normal([ - self._layers[layer].size, - self._layers[layer + 1].size - ]), name='W_fc{}'.format(layer + 1)) - ) - for layer in range(1, len(self._layers)): - self.__biases.append( - Variable(random_normal([ - self._layers[layer].size - ]), name='B_fc{}'.format(layer)) - ) - - def fit(self, x_l, y_l, learning_rate=0.1, train_epochs=500, - keep_prob=1.0): - '''Fits the neural network model using a set number of training iterations - - Args: - x_l (numpy array): training inputs - y_l (numpy array): training outputs - learning_rate (float): learning rate during training - train_epochs (int): number of training iterations - keep_prob (float): probability that a neuron is not subject to - dropout - ''' - - assert type(learning_rate) is float, \ - 'Invalid learning_rate type: {}'.format(type(learning_rate)) - assert type(train_epochs) is int, \ - 'Invalid train_epochs type: {}'.format(type(train_epochs)) - assert 0.0 <= keep_prob <= 1.0, \ - 'Invalid keep_prob value: {}'.format(keep_prob) - - if len(y_l) is 0 or len(x_l) is 0: - raise ValueError('Learning set cannot be empty - check data split') - - x = placeholder('float', [None, self._layers[0].size]) - y = placeholder('float', [None, self._layers[-1].size]) - - pred = self.__feed_forward(x, keep_prob=keep_prob) - cost = square(y - pred) - optimizer = train.AdamOptimizer( - learning_rate=learning_rate - ).minimize(cost) - - with Session() as sess: - sess.run(global_variables_initializer()) - for _ in range(train_epochs): - sess.run(optimizer, feed_dict={x: x_l, y: y_l}) - saver = train.Saver() - saver.save(sess, self._filename) - sess.close() - - def fit_validation(self, x_l, y_l, x_v, y_v, learning_rate=0.1, - max_epochs=10000, keep_prob=1.0): - '''Fits the neural network model using periodic (every 250 epochs) - validation; if validation set performance does not improve, training - stops - - Args: - x_l (numpy array): training inputs - y_l (numpy array): training outputs - x_v (numpy array): validation inputs - y_v (numpy array): validation outputs - learning_rate (float): learning rate during training - max_epochs (int): maximum number of training iterations - keep_prob (float): probability that a neuron is not subject to - dropout - ''' - - assert type(learning_rate) is float, \ - 'Invalid learning_rate type: {}'.format(type(learning_rate)) - assert type(max_epochs) is int, \ - 'Invalid train_epochs type: {}'.format(type(train_epochs)) - assert 0.0 <= keep_prob <= 1.0, \ - 'Invalid keep_prob value: {}'.format(keep_prob) - - if len(y_l) is 0 or len(x_l) is 0: - raise ValueError( - 'Learning set cannot be empty - check data split' - ) - if len(y_v) is 0 or len(x_v) is 0: - raise ValueError( - 'Validation set cannot be empty - check data split' - ) - - x = placeholder('float', [None, self._layers[0].size]) - y = placeholder('float', [None, self._layers[-1].size]) - - pred = self.__feed_forward(x, keep_prob=keep_prob) - cost = square(y - pred) - optimizer = train.AdamOptimizer( - learning_rate=learning_rate - ).minimize(cost) - - with Session() as sess: - sess.run(global_variables_initializer()) - - valid_rmse_lowest = 100 - current_epoch = 0 - - while current_epoch < max_epochs: - sess.run(optimizer, feed_dict={x: x_l, y: y_l}) - current_epoch += 1 - if current_epoch % 250 == 0: - valid_preds = sess.run(pred, feed_dict={x: x_v}) - if isnan(valid_preds).any() or isinf(valid_preds).any(): - valid_preds = nan_to_num(valid_preds) - valid_rmse = calc_rmse(valid_preds, y_v) - if valid_rmse < valid_rmse_lowest: - valid_rmse_lowest = valid_rmse - elif valid_rmse > valid_rmse_lowest + ( - 0.05 * valid_rmse_lowest - ): - break - - saver = train.Saver() - saver.save(sess, self._filename) - sess.close() - - def use(self, x): - '''Use the neural network on supplied input data - - Args: - x (numpy array): supplied input data - - Returns: - numpy array: predicted value for input data - ''' - - with Session() as sess: - saver = train.Saver() - saver.restore(sess, self._filename) - results = self.__feed_forward(x).eval() - sess.close() - if isnan(results).any() or isinf(results).any(): - results = nan_to_num(results) - return results - - def save(self, filepath=None): - '''Save the neural network for later use; results in a .sess (tensorflow) - file and a .struct (neural network architecture) file - - Args: - filepath (str): location to save the model - ''' - - assert type(filepath) is (str or None), \ - 'Invalid filepath type: {}'.format(filepath) - if filepath is None: - filepath = self._filename - with open('{}.struct'.format(filepath), 'wb') as arch_file: - dump(self._layers, arch_file) - self.__save_restore(self._filename, filepath) - - def load(self, filepath, use_arch_file=True): - '''Load a previously saved neural network - - Args: - filepath (str): location of the saved model - ''' - - assert type(filepath) is str, \ - 'Invalid filepath type: {}'.format(filepath) - self._filename = filepath - if use_arch_file: - with open('{}.struct'.format(self._filename), 'rb') as arch_file: - self._layers = load(arch_file) - self.connect_layers() - self.__save_restore(filepath, self._filename) - - def __feed_forward(self, x, keep_prob=1.0): - '''Private method: feeds data through the neural network, returns output - of final layer - - Args: - x (1d numpy array): input data to feed through the network - keep_prob (float): probability that a neuron is retained (not - subjected to dropout) - - Returns: - 1d numpy array: result of the final layer pass-through - ''' - - output = x - for idx, layer in enumerate(self._layers[1:]): - output = nn.dropout(layer.act_fn( - add(matmul( - output, - self.__weights[idx] - ), self.__biases[idx]) - ), keep_prob) - return output - - @staticmethod - def __save_restore(old, new): - '''Private, static method: resaves model file - - Args: - old (str): path to old file - new (str): path to new file - ''' - - with Session() as sess: - saver = train.Saver() - saver.restore(sess, old) - saver.save(sess, new) - sess.close() - - def __calc_rmse(self, y_hat, y): - '''Private method: calculates the RMSE of the validation set during - validation training - - Args: - y_hat (numpy array): predicted data - y (numpy array): known data - - Returns: - float: root mean squared error of predicted data - ''' - - try: - diff = (y_hat - y) - except: - diff = (asarray(y_hat) - asarray(y)) - for i, d in enumerate(diff): - if isnan(d): - diff[i] = nan_to_num(d) - return(nsqrt((diff**2).mean())) - - -def train_model(validate, sets, vars, save_path=None, id=None): - '''Starts a process to train a neural network - - Args: - validate (bool): whether to use periodic validation or not - sets (PackagedData): object housing learning, validation, test data - vars (dict): Server model configuration variables - save_path (str): path to where model is saved - id (int): id for the model, optional - ''' - - model = MultilayerPerceptron( - save_path=save_path - ) - model.add_layer(len(sets.learn_x[0]), vars['input_activation']) - for layer in vars['hidden_layers']: - model.add_layer(layer[0], layer[1]) - model.add_layer(len(sets.learn_y[0]), vars['output_activation']) - model.connect_layers() - if validate: - model.fit_validation( - sets.learn_x, - sets.learn_y, - sets.valid_x, - sets.valid_y, - learning_rate=vars['learning_rate'], - max_epochs=vars['validation_max_epochs'], - keep_prob=vars['keep_prob'] - ) - else: - model.fit( - sets.learn_x, - sets.learn_y, - learning_rate=vars['learning_rate'], - train_epochs=vars['train_epochs'], - keep_prob=vars['keep_prob'] - ) diff --git a/ecnet/models/__init__.py b/ecnet/models/__init__.py new file mode 100644 index 0000000..dfd1b43 --- /dev/null +++ b/ecnet/models/__init__.py @@ -0,0 +1 @@ +import ecnet.models.mlp diff --git a/ecnet/models/mlp.py b/ecnet/models/mlp.py new file mode 100644 index 0000000..5f5d07f --- /dev/null +++ b/ecnet/models/mlp.py @@ -0,0 +1,178 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- +# +# ecnet/models/mlp.py +# v.3.0.0 +# Developed in 2019 by Travis Kessler +# +# Contains the "MultilayerPerceptron" (feed-forward neural network) class +# + +# Stdlib imports +from re import compile, IGNORECASE +from os import devnull, environ +import sys + +# 3rd party imports +from tensorflow import get_default_graph +stderr = sys.stderr +sys.stderr = open(devnull, 'w') +from keras.backend import clear_session, reset_uids +from keras.layers import Dense +from keras.losses import mean_squared_error +from keras.metrics import mae +from keras.models import load_model, Sequential +from keras.optimizers import Adam +sys.stderr = stderr + +# ECNet imports +from ecnet.utils.logging import logger + +environ['TF_CPP_MIN_LOG_LEVEL'] = '2' + +H5_EXT = compile(r'.*\.h5', flags=IGNORECASE) + + +class MultilayerPerceptron: + + def __init__(self, filename='model.h5'): + '''MultilayerPerceptron object: fits neural network to supplied inputs + and targets + + Args: + filename (str): path to model save location (.h5 extension) + ''' + + if H5_EXT.match(filename) is None: + raise ValueError( + 'Invalid filename/extension, must be `.h5`: {}'.format( + filename + ) + ) + self._filename = filename + clear_session() + self._model = Sequential(name=filename.lower().replace('.h5', '')) + + def add_layer(self, num_neurons, activation, input_dim=None): + '''Adds a fully-connected layer to the model + + Args: + num_neurons (int): number of neurons for the layer + activation (str): activation function for the layer (see Keras + activation function documentation) + input_dim (int): if not None (input layer), specifies input + dimensionality + ''' + + self._model.add(Dense( + units=num_neurons, + activation=activation, + input_shape=(input_dim,) + )) + + def fit(self, l_x, l_y, v_x=None, v_y=None, epochs=1500, lr=0.001, + beta_1=0.9, beta_2=0.999, epsilon=None, decay=0.0, v=0): + '''Fits neural network to supplied inputs and targets + + Args: + l_x (numpy.array): learning input data + l_y (numpy.array): learning target data + v_x (numpy.array): if not None, periodic validation is performed w/ + these inputs + v_y (numpy.array): if not None, periodic validation is performed w/ + these targets + epochs (int): number of learning epochs if not validating, maximum + number of learning epochs if performing periodic validation + lr (float): learning rate for Adam optimizer + beta_1 (float): beta_1 value for Adam optimizer + beta_2 (float): beta_2 value for Adam optimizer + epsilon (float): epsilon value for Adam optimizer + decay (float): learning rate decay for Adam optimizer + v (int): verbose training, `0` for no printing, `1` for printing + ''' + + self._model.compile( + loss=mean_squared_error, + optimizer=Adam( + lr=lr, + beta_1=beta_1, + beta_2=beta_2, + epsilon=epsilon, + decay=decay + ), + metrics=[mae] + ) + + if v_x is not None and v_y is not None: + valid_mae_lowest = self._model.evaluate(v_x, v_y, verbose=v)[1] + steps = int(epochs / 250) + for e in range(steps): + h = self._model.fit( + l_x, + l_y, + validation_data=(v_x, v_y), + epochs=250, + verbose=v + ) + valid_mae = h.history['val_mean_absolute_error'][-1] + if valid_mae < valid_mae_lowest: + valid_mae_lowest = valid_mae + elif valid_mae > (valid_mae_lowest + 0.05 * valid_mae_lowest): + logger.log('debug', 'Validation cutoff after {} epochs' + .format(e * 250), call_loc='MLP') + return + + else: + self._model.fit( + l_x, + l_y, + epochs=epochs, + verbose=v + ) + logger.log('debug', 'Training complete after {} epochs'.format(epochs), + call_loc='MLP') + + def use(self, x): + '''Uses neural network to predict values for supplied data + + Args: + x (numpy.array): input data to predict for + + Returns + numpy.array: predictions + ''' + + with get_default_graph().as_default(): + return self._model.predict(x) + + def save(self, filename=None): + '''Saves neural network to .h5 file + + filename (str): if None, uses MultilayerPerceptron._filename; + otherwise, saves to this file + ''' + + if filename is None: + filename = self._filename + if H5_EXT.match(filename) is None: + raise ValueError( + 'Invalid filename/extension, must be `.h5`: {}'.format( + filename + ) + ) + self._model.save(filename) + logger.log('debug', 'Model saved to {}'.format(filename), + call_loc='MLP') + + def load(self, filename=None): + '''Loads neural network from .h5 file + + Args: + filename (str): path to .h5 model file + ''' + + if filename is None: + filename = self._filename + self._model = load_model(filename) + logger.log('debug', 'Model loaded from {}'.format(filename), + call_loc='MLP') diff --git a/ecnet/server.py b/ecnet/server.py index e9738f1..0768af8 100644 --- a/ecnet/server.py +++ b/ecnet/server.py @@ -1,947 +1,431 @@ -#!/usr/bin/env python -# -*- coding: utf-8 -*- -# -# ecnet/server.py -# v.2.1.1 -# Developed in 2019 by Travis Kessler -# -# Contains the "Server" class, which handles ECNet project creation, neural -# network model creation, data hand-off to models, and prediction error -# calculation. For example scripts, refer to https://github.com/tjkessler/ecnet -# - -# Stdlib imports -from os import listdir, makedirs, name, path, walk -from zipfile import ZipFile, ZIP_DEFLATED -from pickle import dump as pdump, load as pload -from multiprocessing import Pool, set_start_method -from shutil import rmtree - -# 3rd party imports -from yaml import dump, load -from numpy import asarray -from ecabc.abc import ABC -from colorlogging import ColorLogger - -# ECNet imports -import ecnet.data_utils -import ecnet.error_utils -import ecnet.model -import ecnet.limit_parameters -from ecnet.fitness_functions import tune_hyperparameters - - -class Server: - - def __init__(self, config_filename='config.yml', project_file=None, - log_level='info', log_dir=None, num_processes=1): - '''Server object: handles data importing, neural network creation, data - to neural network hand-off, error calculations, project saving and - loading - - Args: - config_filename (str): (optional) path of neural network - configuration file - project_file (str): (optional) path of pre-existing project - log_level (str): 'disable', 'debug', 'info', 'warn', 'error', - 'crit' - log_dir (None or str): directory to save logs; defaults to not - saving logs - num_processes (int): number of concurrent processes to run various - methods with, including training, input dimensionality - reduction, and hyperparameter tuning - ''' - - self._logger = ColorLogger(stream_level=log_level) - self.log_dir = log_dir - self.log_level = log_level - self.num_processes = num_processes - - if name != 'nt': - set_start_method('spawn', force=True) - - if project_file is not None: - self.__open_project(project_file) - return - - self.vars = {} - if '.yml' not in config_filename: - config_filename += '.yml' - try: - file = open(config_filename, 'r') - self.vars.update(load(file)) - except: - self._logger.log( - 'warn', - 'Supplied configuration file not found', - call_loc='INIT' - ) - self._logger.log( - 'warn', - 'Generating default configuration for {}'.format( - config_filename - ), - call_loc='INIT' - ) - config_dict = { - 'learning_rate': 0.1, - 'keep_prob': 1.0, - 'hidden_layers': [ - [32, 'relu'], - [32, 'relu'] - ], - 'input_activation': 'relu', - 'output_activation': 'linear', - 'train_epochs': 500, - 'validation_max_epochs': 10000 - } - file = open(config_filename, 'w') - dump(config_dict, file) - self.vars.update(config_dict) - - self.__config_filename = config_filename - self.__using_project = False - - @property - def log_level(self): - '''tuple: (stream log level, file log level) - ''' - - return (self._logger.stream_level, self._logger.file_level) - - @log_level.setter - def log_level(self, level): - '''Args: - level (str): 'disable', 'debug', 'info', 'warn', 'error', 'crit' - ''' - - self._logger.stream_level = level - if self.log_dir is not None: - self._logger.file_level = level - - @property - def log_dir(self): - '''str or None: log directory, or None to disable file logging - ''' - - if self._logger.file_level == 'disable': - return None - return self._logger.log_dir - - @log_dir.setter - def log_dir(self, log_dir): - '''Args: - log_dir (str or None): location for file logging; if None, turns - off file logging - ''' - - if log_dir is None: - self._logger.file_level = 'disable' - else: - self._logger.log_dir = log_dir - self._logger.file_level = self.log_level[0] - - @property - def num_processes(self): - '''Returns int: number of processors Server will utilize for training, - tuning, and input dim reduction - ''' - - return self.__num_processes - - @num_processes.setter - def num_processes(self, num): - '''Args: - num (int): number of processes to utilize for training, tuning, - and input dim reduction - ''' - - assert type(num) is int, \ - 'Invalid process number type: {}'.format(type(num)) - self.__num_processes = num - - @property - def size(self): - '''(# builds, # nodes, # candidates) if using project, else None - ''' - - if self.__using_project: - return (self.__num_builds, self.__num_nodes, self.__num_candidates) - else: - return None - - def create_project(self, project_name, num_builds=1, num_nodes=5, - num_candidates=10): - '''Creates the folder structure for a project - - Args: - project_name (str): name of the project - num_builds (int): number of builds in the project - num_nodes (int): number of nodes for each build - num_candidates (int): number of candidate neural networks per node - ''' - - assert type(project_name) is str, \ - 'Invalid project_name type: {}'.format(type(project_name)) - assert type(num_builds) is int and type(num_nodes) is int \ - and type(num_candidates) is int, \ - 'Invalid project structure: {}*{}*{}'.format( - num_builds, num_nodes, num_candidates - ) - self.__project_name = project_name - self.__num_builds = num_builds - self.__num_nodes = num_nodes - self.__num_candidates = num_candidates - for build in range(self.__num_builds): - for node in range(self.__num_nodes): - for candidate in range(self.__num_candidates): - folder = path.join( - self.__project_name, - 'build_{}'.format(build + 1), - 'node_{}'.format(node + 1), - 'candidate_{}'.format(candidate + 1) - ) - if not path.exists(folder): - makedirs(folder) - self.__using_project = True - self._logger.log( - 'info', - 'Created project {}'.format(project_name), - call_loc='PROJECT' - ) - - def import_data(self, data_filename, sort_type='random', - sort_string=None, data_split=[0.65, 0.25, 0.1]): - '''Imports data from ECNet formatted CSV database - - Args: - data_filename (str): path to CSV database - sort_type (str): 'random' or 'explicit' (DB specified) sorting - sort_string (str): if not None and type == 'random', data points w/ - this STRING column name will be split proportionally - data_split (list): [learn%, valid%, test%] if sort_type == 'random' - (also applies this split for sorted sets) - ''' - - self.DataFrame = ecnet.data_utils.DataFrame(data_filename) - if sort_type == 'random': - if sort_string is not None: - self.DataFrame.create_sorted_sets( - sort_string, - split=data_split - ) - else: - self.DataFrame.create_sets(random=True, split=data_split) - elif sort_type == 'explicit': - self.DataFrame.create_sets() - else: - raise ValueError('Invalid sort_type {}'.format(sort_type)) - self._sets = self.DataFrame.package_sets() - self._logger.log( - 'info', - 'Imported data from {}'.format(data_filename), - call_loc='IMPORT' - ) - - def limit_input_parameters(self, limit_num, output_filename=None, - use_genetic=False, population_size=500, - num_generations=25, shuffle=False, - data_split=[0.7, 0.2, 0.1], mut_rate=0, - max_mut_amt=0): - '''Limits the input dimensionality of currently loaded data; default - method is an iterative inclusion algorithm, options for using a genetic - algorithm available. - - Args: - limit_num (int): desired input dimensionality - output_filename (str): path to resulting limited database - use_genetic (bool): whether to use genetic algorithm instead of - iterative inclusion algorithm - population_size (int): if use_genetic, size of genetic population - num_generations (int): number of generations to run the GA for - shuffle (bool): whether to shuffle the data splits for each - population member - data_split (list): [learn%, valid%, test%] for splits if shuffle == - True - mut_rate (float): probability that a population member is subject - to mutation - max_mut_amt (float): if mutating, how much a parameter can mutate - (proportionally) - - See https://github.com/tjkessler/pygenetics for genetic algorithm - source code. - ''' - - assert type(limit_num) is int, \ - 'Invalid limit_num type: {}'.format(type(limit_num)) - assert type(use_genetic) is bool, \ - 'Invalid use_genetic type: {}'.format(type(use_genetic)) - assert type(shuffle) is bool, \ - 'Invalid shuffle type: {}'.format(type(shuffle)) - - self._logger.log('debug', 'Limiting input dimensionality to {}'.format( - limit_num - ), call_loc='LIMIT') - - if use_genetic: - self._logger.log( - 'info', - 'Limiting input dimensionality using a genetic algorithm', - call_loc='LIMIT' - ) - params = ecnet.limit_parameters.limit_genetic( - self.DataFrame, limit_num, self.vars, population_size, - num_generations, self.__num_processes, shuffle=shuffle, - data_split=data_split, mut_rate=mut_rate, - max_mut_amt=max_mut_amt, logger=self._logger - ) - else: - self._logger.log( - 'info', - 'Limiting input dimensionality using iterative inclusion', - call_loc='LIMIT' - ) - params = ecnet.limit_parameters.limit_iterative_include( - self.DataFrame, limit_num, self.vars, logger=self._logger - ) - self.DataFrame.set_inputs(params) - self._sets = self.DataFrame.package_sets() - if output_filename is not None: - self.DataFrame.save(output_filename) - self._logger.log( - 'info', - 'Saved limited database to {}'.format(output_filename), - call_loc='LIMIT' - ) - return params - - def tune_hyperparameters(self, target_score=None, num_iterations=50, - num_employers=50, shuffle=False, data_split=None): - '''Tunes the neural network learning hyperparameters (learning_rate, - validation_max_epochs, keep_prob, neuron counts for each hidden - layer) using an artificial bee colony search algorithm - - Args: - target_score (float or None): fitness required to stop the colony - num_iterations (int): if !target_score, number of iterations to - run the colony - num_employers (int): number of employer bees for the colony - shuffle (bool): True == shuffle all data for each bee - data_split (list): [learn%, valid%, test%] for splits if shuffle == - True - - Returns: - tuple: (learning_rate, validation_max_epochs, neuron counts) - derived from running the colony (also set as current vals) - - See https://github.com/ecrl/ecabc for ABC source code. - ''' - - assert type(target_score) is (int or float) or target_score is None, \ - 'Invalid target_score type: {}'.format(target_score) - assert type(num_iterations) is int, \ - 'Invalid num_iterations type: {}'.format(num_iterations) - assert type(shuffle) is bool, \ - 'Invalid shuffle type: {}'.format(type(shuffle)) - - hyperparameters = [ - ('float', (0.01, 1.0)), - ('int', (1000, 35000)), - ('float', (0.01, 1.0)) - ] - for _ in range(len(self.vars['hidden_layers'])): - hyperparameters.append(('int', (8, 32))) - - cost_fn_args = { - 'DataFrame': self.DataFrame, - 'packaged_data': self._sets, - 'shuffle': shuffle, - 'data_split': data_split, - 'num_processes': self.__num_processes, - 'hidden_layers': self.vars['hidden_layers'], - 'input_activation': self.vars['input_activation'], - 'output_activation': self.vars['output_activation'] - } - - abc = ABC( - tune_hyperparameters, - hyperparameters, - print_level=self.log_level[0], - file_logging=self.log_level[1], - processes=self.__num_processes, - args=cost_fn_args - ) - abc.num_employers = num_employers - - self._logger.log( - 'info', - 'Tuning neural network hyperparameters with an ABC', - call_loc='TUNE' - ) - - abc.create_employers() - if target_score is None: - for _ in range(num_iterations): - abc.run_iteration() - else: - while True: - abc.run_iteration() - if (abc.best_performer[0] <= target_score): - break - - new_hyperparameters = abc.best_performer[1] - - self.vars['learning_rate'] = new_hyperparameters[0] - self.vars['validation_max_epochs'] = new_hyperparameters[1] - self.vars['keep_prob'] = new_hyperparameters[2] - for idx, layer in enumerate(self.vars['hidden_layers'], 3): - layer[0] = new_hyperparameters[idx] - - self.__save_config(self.__config_filename) - - self._logger.log( - 'debug', - 'Tuned learning rate: {}'.format(new_hyperparameters[0]), - call_loc='TUNE' - ) - self._logger.log( - 'debug', - 'Tuned max validation epochs: {}'.format(new_hyperparameters[1]), - call_loc='TUNE' - ) - self._logger.log( - 'debug', - 'Tuned neuron keep probability: {}'.format(new_hyperparameters[2]), - call_loc='TUNE' - ) - for idx, layer in enumerate(self.vars['hidden_layers'], 3): - self._logger.log( - 'debug', - 'Tuned number of neurons in hidden layer {}: {}'.format( - idx - 2, new_hyperparameters[idx] - ), - call_loc='TUNE' - ) - - return new_hyperparameters - - def train_model(self, validate=False, shuffle=None, - data_split=[0.65, 0.25, 0.1]): - '''Trains neural network(s): if a project was created, trains - (builds * nodes * candidates) neural networks, else 1 - - Args: - validate (bool): whether to use periodic validation to determine - learning cutoff - shuffle (str): 'train' to shuffle learning and validation sets, - 'all' to shuffle learning, validation and test sets - data_split (list): [learn%, valid%, test%] if shuffle == True - ''' - - assert type(validate) is bool, \ - 'Invalid validate type: {}'.type(validate) - - if not self.__using_project: - self._logger.log( - 'info', - 'Training single model', - call_loc='TRAIN' - ) - ecnet.model.train_model( - validate, - self._sets, - self.vars, - save_path='./tmp/model' - ) - - else: - self._logger.log( - 'info', - 'Generating {} x {} x {} neural networks'.format( - self.__num_builds, self.__num_nodes, - self.__num_candidates - ), - call_loc='TRAIN' - ) - - if self.__num_processes > 1: - train_pool = Pool(processes=self.__num_processes) - - for build in range(self.__num_builds): - for node in range(self.__num_nodes): - for candidate in range(self.__num_candidates): - model_path = path.join( - self.__project_name, - 'build_{}'.format(build + 1), - 'node_{}'.format(node + 1), - 'candidate_{}'.format(candidate + 1), - 'model' - ) - if self.__num_processes > 1: - train_pool.apply_async( - ecnet.model.train_model, - [ - validate, - self._sets, - self.vars, - model_path - ] - ) - else: - self._logger.log( - 'debug', - 'Build {}, Node {}, candidate {}'.format( - build + 1, node + 1, candidate + 1 - ), - call_loc='TRAIN' - ) - ecnet.model.train_model( - validate, - self._sets, - self.vars, - save_path=model_path - ) - if shuffle is not None: - self.DataFrame.shuffle( - shuffle, split=data_split - ) - self._sets = self.DataFrame.package_sets() - - if self.__num_processes > 1: - train_pool.close() - train_pool.join() - - def select_best(self, dset=None, error_fn='mean_abs_error'): - '''Selects the best performing neural network candidate from each node for - each build (requires create_project()) - - Args: - dset (str): which data set performance to use when selecting models - can choose 'learn', 'valid', 'test', 'train' (learning and - validation) or None (uses all data sets) - error_fn (str): which error function to use when measuring model - performance; 'mean_abs_error', 'med_abs_error', 'rmse' - ''' - - if not self.__using_project: - raise Exception('Project has not been created! (create_project())') - if not path.exists( - path.join(self.__project_name, path.join('build_1', path.join( - 'node_1', - 'candidate_1', - 'model.meta' - ))) - ): - raise Exception('Models must be trained first! (train_model())') - if error_fn != 'mean_abs_error' and error_fn != 'med_abs_error' \ - and error_fn != 'rmse': - raise ValueError( - '{} is not a valid error function'.format(error_fn) - ) - self._logger.log( - 'info', - 'Selecting best models from each node for each build', - call_loc='SELECTION' - ) - x_vals = self.__determine_x_vals(dset) - y_vals = self.__determine_y_vals(dset) - - for build in range(self.__num_builds): - for node in range(self.__num_nodes): - min_error = None - best_candidate = None - for candidate in range(self.__num_candidates): - model_path = path.join( - self.__project_name, - 'build_{}'.format(build + 1), - 'node_{}'.format(node + 1), - 'candidate_{}'.format(candidate + 1), - 'model' - ) - model = self.__create_model() - model.load(model_path, use_arch_file=False) - error = self.__error_fn( - error_fn, - model.use(x_vals), - y_vals - ) - if min_error is None or error < min_error: - min_error = error - best_candidate = model_path - model = self.__create_model() - model.load(best_candidate, use_arch_file=False) - model_path = path.join( - self.__project_name, - 'build_{}'.format(build + 1), - 'node_{}'.format(node + 1), - 'model' - ) - model.save(model_path) - - def use_model(self, dset=None, output_filename=None): - '''Uses model(s) to predict for a data set; if using a project, models - must be selected first with select_best() - - Args: - dset (str): which data set performance to use when selecting models - can choose 'learn', 'valid', 'test', 'train' (learning and - validation) or None (uses all data sets) - output_filename (str): path to save results, if not None - - Returns: - list: list of lists, where each sublist is a specific item's - prediction with a length of the number of DB targets - ''' - - if dset is None: - self._logger.log( - 'info', - 'Predicting values for all data', - call_loc='USE' - ) - else: - self._logger.log( - 'info', - 'Predicting values for {} set'.format(dset), - call_loc='USE' - ) - results = self.__use(dset) - if output_filename is not None: - ecnet.data_utils.save_results( - results, - dset, - self.DataFrame, - output_filename - ) - self._logger.log( - 'info', - 'Results saved to {}'.format(output_filename), - call_loc='USE' - ) - return results - - def calc_error(self, *args, dset=None): - '''Calculates errors for data sets - - Args: - *args (str): any number of error functions - can choose: 'rmse', 'r2' (r-squared), 'mean_abs_error', - 'med_abs_error' - dset (str): which data set performance to use when selecting models - can choose 'learn', 'valid', 'test', 'train' (learning and - validation) or None (uses all data sets) - - Returns: - dictionary: dictionary of supplied error functions and their values - ''' - - for arg in args: - if dset is None: - self._logger.log( - 'info', - 'Calculating {} for all data'.format(arg), - call_loc='METRICS' - ) - else: - self._logger.log( - 'info', - 'Calculating {} for {} set'.format(arg, dset), - call_loc='METRICS' - ) - error_dict = {} - y_hat = self.__use(dset) - y = self.__determine_y_vals(dset) - for arg in args: - if self.__using_project: - error_list = [] - for y_build in y_hat: - error_list.append(self.__error_fn(arg, y_build, y)) - error_dict[arg] = error_list - else: - error_dict[arg] = self.__error_fn(arg, y_hat, y) - self._logger.log( - 'debug', - '{} : {}'.format(arg, error_dict[arg]), - call_loc='METRICS' - ) - return error_dict - - def save_project(self, filename=None, clean_up=False): - '''Saves the current state of the Server (loaded data, model - configuration) and all models built to a ".prj" - - Args: - filename (str): path to .prj file location; if None, saves to - %PROJECT_NAME%.prj in the current working directory - clean_up (bool): whether to remove the project's folder structure - after it is zipped up - ''' - - if not self.__using_project: - raise FileExistsError( - 'Project has not been created with create_project()' - ) - - self.__save_config( - path.join(self.__project_name, self.__config_filename) - ) - - with open( - path.join(self.__project_name, 'data.d'), - 'wb' - ) as data_save: - pdump(self.DataFrame, data_save) - data_save.close() - - if filename is not None: - if '.prj' not in filename: - filename += '.prj' - save_file = filename - else: - save_file = '{}.prj'.format(self.__project_name) - zip_file = ZipFile(save_file, 'w', ZIP_DEFLATED) - for root, _, files in walk(self.__project_name): - for file in files: - zip_file.write(path.join(root, file)) - zip_file.close() - - if clean_up: - rmtree(self.__project_name) - if path.exists('./tmp/'): - rmtree('./tmp/') - - self._logger.log( - 'info', - 'Project saved to {}'.format(save_file), - call_loc='PROJECT' - ) - - def __save_config(self, filename): - '''Private method: saves current Server config to specified filename - - Args: - filename (str): path to config .yml save location - ''' - - with open(filename, 'w') as config_save: - dump( - self.vars, - config_save, - default_flow_style=False, - explicit_start=True - ) - config_save.close() - - def __open_project(self, project_name): - '''Private method: Opens a .prj file, imports data and model - configuration, and populates project folder with saved models - - Args: - project_name (string): path to .prj file - ''' - - self.__project_name = project_name.replace('.prj', '') - if '.prj' not in project_name: - project_name += '.prj' - - zip_file = ZipFile(project_name, 'r') - zip_file.extractall(self.__project_name + '\\..\\') - zip_file.close() - - self.__num_builds = len( - [build for build in listdir( - self.__project_name - ) if path.isdir(path.join(self.__project_name, build))] - ) - self.__num_nodes = len( - [node for node in listdir( - path.join(self.__project_name, 'build_1') - ) if path.isdir(path.join( - self.__project_name, - path.join('build_1', node)) - )] - ) - - for _, _, files in walk(self.__project_name): - for file in files: - if '.yml' in file: - self.__config_filename = file - break - - with open( - path.join(self.__project_name, self.__config_filename), - 'r' - ) as config_file: - self.vars = {} - self.vars.update(load(config_file)) - config_file.close() - - with open( - path.join(self.__project_name, 'data.d'), - 'rb' - ) as data_file: - self.DataFrame = pload(data_file) - data_file.close() - - self._sets = self.DataFrame.package_sets() - self.__using_project = True - self._logger.log( - 'info', - 'Opened project {}'.format(project_name), - call_loc='PROJECT' - ) - - def __determine_x_vals(self, dset): - '''Private method: Helper function for determining which data set will - be passed to functions - - Args: - dset (str): 'learn', 'valid', 'train', 'test', None (all) - - Returns: - numpy array: all data points from the specified set - ''' - - assert dset in ['learn', 'valid', 'train', 'test', None], \ - 'Invalid dset argument: {}'.format(dset) - - if dset == 'test': - return self._sets.test_x - elif dset == 'valid': - return self._sets.valid_x - elif dset == 'learn': - return self._sets.learn_x - elif dset == 'train': - x_vals = [val for val in self._sets.learn_x] - x_vals.extend([val for val in self._sets.valid_x]) - return asarray(x_vals) - elif dset is None: - x_vals = [val for val in self._sets.learn_x] - x_vals.extend([val for val in self._sets.valid_x]) - x_vals.extend([val for val in self._sets.test_x]) - return asarray(x_vals) - else: - raise ValueError('Unknown dset argument {}'.format(dset)) - - def __determine_y_vals(self, dset): - '''Private method: Helper function for determining which data set target - data will be passed to functions - - Args: - dset (str): 'learn', 'valid', 'train', 'test', None (all) - - Returns: - numpy array: all data points from the specified set - ''' - - assert dset in ['learn', 'valid', 'train', 'test', None], \ - 'Invalid dset argument: {}'.format(dset) - - if dset == 'test': - return self._sets.test_y - elif dset == 'valid': - return self._sets.valid_y - elif dset == 'learn': - return self._sets.learn_y - elif dset == 'train': - y_vals = [val for val in self._sets.learn_y] - y_vals.extend([val for val in self._sets.valid_y]) - return asarray(y_vals) - elif dset is None: - y_vals = [val for val in self._sets.learn_y] - y_vals.extend([val for val in self._sets.valid_y]) - y_vals.extend([val for val in self._sets.test_y]) - return asarray(y_vals) - else: - raise ValueError('Unknown dset argument {}'.format(dset)) - - def __create_model(self): - '''Private method: Helper function for creating a neural network - ''' - - model = ecnet.model.MultilayerPerceptron() - model.add_layer( - self.DataFrame.num_inputs, - self.vars['input_activation'] - ) - for layer in self.vars['hidden_layers']: - model.add_layer( - layer[0], - layer[1] - ) - model.add_layer( - self.DataFrame.num_targets, - self.vars['output_activation'] - ) - model.connect_layers() - return model - - def __use(self, dset): - '''Private method: used to obtain predictions for a set in loaded data - - Args: - dset (str): 'learn', 'valid', 'train', 'test', None - - Returns list: results for each set element, each being a list of - length equal to number of targets (size of neural network output - layer) - ''' - - x_vals = self.__determine_x_vals(dset) - if not self.__using_project: - model = self.__create_model() - model.load('./tmp/model', use_arch_file=False) - return [model.use(x_vals)] - else: - if not path.exists(path.join( - self.__project_name, 'build_1', 'node_1', 'model.meta')): - raise FileNotFoundError( - 'Select best performers using select_best()' - ) - preds = [] - for build in range(self.__num_builds): - build_preds = [] - for node in range(self.__num_nodes): - model_path = path.join( - self.__project_name, - 'build_{}'.format(build + 1), - 'node_{}'.format(node + 1), - 'model' - ) - model = self.__create_model() - model.load(model_path, use_arch_file=False) - build_preds.append(model.use(x_vals)) - ave_build_preds = [] - for pred in range(len(build_preds[0])): - node_preds = [] - for node in range(len(build_preds)): - node_preds.append(build_preds[node][pred]) - ave_build_preds.append(sum(node_preds)/len(node_preds)) - preds.append(list(ave_build_preds)) - return preds - - @staticmethod - def __error_fn(fn, y_hat, y): - '''Private, static method: Parses error argument, calculates - corresponding error and returns it - - Args: - fn (str): 'rmse', 'mean_abs_error', 'med_abs_error', 'r2' - - Returns: - float: calculated error - ''' - - assert fn in ['rmse', 'mean_abs_error', 'med_abs_error', 'r2'], \ - 'Invalid error function: {}'.format(fn) - - if fn == 'rmse': - return ecnet.error_utils.calc_rmse(y_hat, y) - elif fn == 'r2': - return ecnet.error_utils.calc_r2(y_hat, y) - elif fn == 'mean_abs_error': - return ecnet.error_utils.calc_mean_abs_error(y_hat, y) - elif fn == 'med_abs_error': - return ecnet.error_utils.calc_med_abs_error(y_hat, y) - else: - raise ValueError('Unknown error function {}'.format(fn)) +#!/usr/bin/env python +# -*- coding: utf-8 -*- +# +# ecnet/server.py +# v.3.0.0 +# Developed in 2019 by Travis Kessler +# +# Contains the "Server" class, which handles ECNet project creation, neural +# network model creation, data hand-off to models, prediction error +# calculation, input parameter selection, hyperparameter tuning. +# +# For example scripts, refer to https://github.com/ecrl/ecnet/examples +# + +# ECNet imports +from ecnet.tasks.limit_inputs import limit_rforest +from ecnet.tasks.remove_outliers import remove_outliers +from ecnet.tasks.tuning import tune_hyperparameters +from ecnet.utils.data_utils import DataFrame, save_results +from ecnet.utils.logging import logger +from ecnet.utils.server_utils import default_config, get_candidate_path,\ + get_error, get_y, open_config, open_df, resave_df, resave_model,\ + save_config, save_df, train_model, use_model + +# Stdlib imports +from os import listdir, makedirs, path, walk +from operator import itemgetter +from multiprocessing import Pool +from shutil import rmtree +from zipfile import ZipFile, ZIP_DEFLATED + + +class Server: + + def __init__(self, model_config='config.yml', prj_file=None, + num_processes=1): + '''Server object: handles data loading, model creation, data-to-model + hand-off, data input parameter selection, hyperparameter tuning + + Args: + model_config (str): path to multilayer perceptron .yml config file; + if not found, default config is generated + prj_file (str): path to pre-existing ECNet .prj file, if using for + retraining/new predictions + num_processes (int): number of parallel processes to utilize for + training and tuning processes + ''' + + logger.log('debug', 'Arguments:\n\t| model_config:\t\t{}\n\t|' + ' prj_file:\t\t{}\n\t| num_processes:\t{}'.format( + model_config, prj_file, num_processes + ), call_loc='INIT') + + self._num_processes = num_processes + + if prj_file is not None: + self._open_project(prj_file) + return + + self._cf_file = model_config + self._prj_name = None + + self._vars = {} + try: + self._vars.update(open_config(self._cf_file)) + except FileNotFoundError: + logger.log('warn', '{} not found, generating default config' + .format(model_config), call_loc='INIT') + self._vars = default_config() + save_config(self._vars, self._cf_file) + + def load_data(self, filename, random=False, split=None, normalize=False): + '''Loads data from an ECNet-formatted CSV database + + Args: + filename (str): path to CSV database + random (bool): if True, random set assignments (learn, validate, + test); if False, uses DB-specified assignmenets + split (list): if random is True, [learn%, valid%, test%] + normalize (bool): if true, uses min-max normalization to normalize + input parameters between 0 and 1 + ''' + + logger.log('info', 'Loading data from {}'.format(filename), + call_loc='LOAD') + self._df = DataFrame(filename) + if normalize: + self._df.normalize() + self._df.create_sets(random, split) + self._sets = self._df.package_sets() + + def create_project(self, project_name, num_pools=1, num_candidates=1): + '''Creates folder hierarchy for a new project + + Args: + project_name (str): name of the project, and top-level dir name + num_pools (int): number of candidate pools for the project + num_candidates (int): number of candidates per pool + ''' + + self._prj_name = project_name + self._num_pools = num_pools + self._num_candidates = num_candidates + for pool in range(self._num_pools): + for candidate in range(self._num_candidates): + pc_dir = get_candidate_path(self._prj_name, pool, candidate) + if not path.exists(pc_dir): + makedirs(pc_dir) + logger.log('info', 'Created project: {}'.format(project_name), + call_loc='PROJECT') + logger.log('debug', 'Number of pools: {}'.format(num_pools), + call_loc='PROJECT') + logger.log('debug', 'Number of candidates/pool: {}'.format( + num_candidates), call_loc='PROJECT') + + def remove_outliers(self, leaf_size=30, output_filename=None): + '''Removes any outliers from the currently-loaded data using + unsupervised outlier detection using local outlier factor + + Args: + leaf_size (int): used by nearest-neighbor algorithm as the number + of points at which to switch to brute force + output_filename (str): if not None, database w/o outliers is saved + here + ''' + + logger.log('info', 'Removing outliers', call_loc='OUTLIERS') + logger.log('debug', 'Leaf size: {}'.format(leaf_size), + call_loc='OUTLIERS') + self._df = remove_outliers(self._df, leaf_size, self._num_processes) + if output_filename is not None: + self._df.save(output_filename) + logger.log('info', 'Resulting database saved to {}'.format( + output_filename), call_loc='OUTLIERS') + + def limit_inputs(self, limit_num, num_estimators=1000, + output_filename=None): + '''Selects `limit_num` influential input parameters using random + forest regression + + Args: + limit_num (int): desired number of inputs + num_estimators (int): number of trees in the RFR algorithm + output_filename (str): if not None, new limited database is saved + here + ''' + + logger.log('info', 'Finding {} most influential input parameters' + .format(limit_num), call_loc='LIMIT') + logger.log('debug', 'Number of estimators: {}'.format(num_estimators), + call_loc='LIMIT') + self._df = limit_rforest( + self._df, + limit_num, + num_estimators, + self._num_processes + ) + if output_filename is not None: + self._df.save(output_filename) + logger.log('info', 'Resulting database saved to {}'.format( + output_filename), call_loc='LIMIT') + + def tune_hyperparameters(self, num_employers, num_iterations, + shuffle=None, split=None, validate=True, + eval_set=None, eval_fn='rmse'): + '''Tunes neural network learning hyperparameters using an artificial + bee colony algorithm; tuned hyperparameters are saved to Server's + model configuration file + + Args: + num_employers (int): number of employer bees + num_iterations (int): number of search iterations for the colony + shuffle (str): `all` to shuffle all sets for each bee, `train` to + shuffle learning/validation data for each bee + split (list): if shuffle is True, [learn%, valid%, test%] + validate (bool): if True, uses periodic validation; otherwise, no + eval_set (str): set to evaluate bee fitness; `learn`, `valid`, + `train`, `test`, None (all sets) + eval_fn (str): error function used to evaluate bee fitness; + `rmse`, `mean_abs_error`, `med_abs_error` + ''' + + logger.log('info', 'Tuning architecture/learning hyperparameters', + call_loc='TUNE') + logger.log('debug', 'Arguments:\n\t| num_employers:\t{}\n\t| ' + 'num_iterations:\t{}\n\t| shuffle:\t\t{}\n\t| split:' + '\t\t{}\n\t| validate:\t\t{}\n\t| eval_set:\t\t{}\n\t' + '| eval_fn:\t\t{}'.format( + num_employers, num_iterations, shuffle, split, validate, + eval_set, eval_fn + ), call_loc='TUNE') + self._vars = tune_hyperparameters( + self._df, + self._vars, + num_employers, + num_iterations, + self._num_processes, + shuffle, + split, + validate, + eval_set, + eval_fn + ) + save_config(self._vars, self._cf_file) + + def train(self, shuffle=None, split=None, retrain=False, + validate=False, selection_set=None, selection_fn='rmse'): + '''Trains neural network(s) using currently-loaded data; single NN if + no project is created, all candidates if created + + Args: + shuffle (str): `all` to shuffle all sets for each candidate, + `train` to shuffle learning/validation data for each candidate + split (list): if shuffle == `all`||`train`, [learn%, valid%, test%] + retrain (bool): if True, uses existing project models for + additional training + validate (bool): if True, uses a validation set to determine + learning cutoff + selection_set (str): best candidates/pool are selected using this + set; `learn`, `valid`, `train`, `test`, None (all data) + selection_fn (str): candidates are selected based on this error + metric; `rmse`, `mean_abs_error`, `med_abs_error` + ''' + + if self._prj_name is None: + logger.log('info', 'Training single model', call_loc='TRAIN') + train_model( + self._sets, + self._vars, + selection_set, + selection_fn, + retrain, + validate=validate + ) + + else: + logger.log('info', 'Training {}x{} models'.format( + self._num_pools, self._num_candidates), + call_loc='TRAIN') + logger.log('debug', 'Arguments:\n\t| shuffle:\t\t{}\n\t| split:' + '\t\t{}\n\t| retrain:\t\t{}\n\t| validate:\t\t{}\n\t| ' + 'selection_set:\t{}\n\t| selection_fn:\t\t{}'.format( + shuffle, split, retrain, validate, selection_set, + selection_fn + ), call_loc='TRAIN') + + pool_errors = [[] for _ in range(self._num_pools)] + if self._num_processes > 1: + train_pool = Pool(processes=self._num_processes) + + for pool in range(self._num_pools): + + for candidate in range(self._num_candidates): + + filename = get_candidate_path( + self._prj_name, + pool, + candidate, + model=True + ) + save_df(self._df, filename.replace('model.h5', 'data.d')) + + if self._num_processes > 1: + pool_errors[pool].append(train_pool.apply_async( + train_model, + [self._sets, self._vars, selection_set, + selection_fn, retrain, filename, validate] + )) + + else: + pool_errors[pool].append(train_model( + self._sets, + self._vars, + selection_set, + selection_fn, + retrain, + filename, + validate + )) + + if shuffle is not None: + self._df.shuffle(sets=shuffle, split=split) + self._sets = self._df.package_sets() + + if self._num_processes > 1: + train_pool.close() + train_pool.join() + for p_id, pool in enumerate(pool_errors): + pool_errors[p_id] = [e.get() for e in pool] + + logger.log('debug', 'Pool errors: {}'.format(pool_errors), + call_loc='TRAIN') + + for p_id, pool in enumerate(pool_errors): + candidate_fp = get_candidate_path( + self._prj_name, p_id, min( + enumerate(pool), key=itemgetter(1) + )[0], model=True + ) + pool_fp = get_candidate_path(self._prj_name, p_id, p_best=True) + resave_model(candidate_fp, pool_fp) + resave_df( + candidate_fp.replace('model.h5', 'data.d'), + pool_fp.replace('model.h5', 'data.d') + ) + + def use(self, dset=None, output_filename=None): + '''Uses trained neural network(s) to predict for specified set; single + NN if no project created, best pool candidates if created + + Args: + dset (str): set to predict for; `learn`, `valid`, `train`, `test`, + None (all sets) + output_filename (str): if supplied, saves results to this CSV file + + Returns: + numpy.array: array of results for specified set + ''' + + if self._prj_name is None: + results = use_model(self._sets, dset) + + else: + res = [] + for pool in range(self._num_pools): + res.append(use_model( + self._sets, + dset, + filename=get_candidate_path( + self._prj_name, pool, p_best=True + ) + )) + results = sum(res) / len(res) + + if output_filename is not None: + save_results(results, dset, self._df, output_filename) + logger.log('info', 'Results saved to {}'.format(output_filename), + call_loc='USE') + return results + + def errors(self, *args, dset=None): + '''Obtains various errors for specified set + + Args: + *args (str): one or more error functions; `rmse`, `mean_abs_error`, + `med_abs_error`, `r2` + dset (str): set to obtain errors for; `learn`, `valid`, `train`, + `test`, None (all sets) + + Returns: + dict: {'error_fn', value ...} with supplied errors + ''' + + for err in args: + logger.log('debug', 'Calculating {} for {} set'.format(err, dset), + call_loc='ERRORS') + preds = self.use(dset) + y_vals = get_y(self._sets, dset) + errors = {} + for err in args: + errors[err] = get_error(preds, y_vals, err) + logger.log('debug', 'Errors: {}'.format(errors), call_loc='ERRORS') + return errors + + def save_project(self, filename=None, clean_up=True, del_candidates=False): + '''Saves current state of project to a .prj file + + Args: + filename (str): if None, uses name supplied in project creation; + else, saves the project here + clean_up (bool): if True, removes project folder structure after + .prj file created + del_candidates (bool): if True, deletes all non-chosen candidate + neural networks + ''' + + if self._prj_name is None: + raise RuntimeError('A project has not been created') + save_config(self._vars, path.join(self._prj_name, self._cf_file)) + save_df(self._df, path.join(self._prj_name, 'data.d')) + save_path = self._prj_name + if filename is not None: + save_path = filename + if '.prj' not in save_path: + save_path += '.prj' + prj_save = ZipFile(save_path, 'w', ZIP_DEFLATED) + for root, dirs, files in walk(self._prj_name): + for file in files: + prj_save.write(path.join(root, file)) + if del_candidates: + for d in dirs: + if 'candidate_' in d: + rmtree(path.join(root, d)) + prj_save.close() + if clean_up: + rmtree(self._prj_name) + logger.log('info', 'Project saved to {}'.format(save_path), + call_loc='PROJECT') + + def _open_project(self, prj_file): + '''Private method: if project file specified on Server.__init__, loads + the project + + Args: + prj_file (str): path to .prj file + ''' + + self._prj_name = prj_file.replace('.prj', '') + if '.prj' not in prj_file: + prj_file += '.prj' + prj_save = ZipFile(prj_file, 'r') + prj_save.extractall() + prj_save.close() + self._num_pools = len( + [pool for pool in listdir(self._prj_name) + if path.isdir(path.join(self._prj_name, pool))] + ) + self._num_candidates = len( + [cand for cand in listdir(path.join(self._prj_name, 'pool_0')) + if path.isdir(path.join(self._prj_name, 'pool_0', cand))] + ) + for root, _, files in walk(self._prj_name): + for file in files: + if '.yml' in file: + self._cf_file = file + self._vars = {} + self._vars.update(open_config(path.join(root, file))) + self._df = open_df(path.join(self._prj_name, 'data.d')) + self._sets = self._df.package_sets() + logger.log('info', 'Opened project {}'.format(prj_file), + call_loc='PROJECT') diff --git a/ecnet/tasks/__init__.py b/ecnet/tasks/__init__.py new file mode 100644 index 0000000..8f60d62 --- /dev/null +++ b/ecnet/tasks/__init__.py @@ -0,0 +1,3 @@ +import ecnet.tasks.limit_inputs +import ecnet.tasks.remove_outliers +import ecnet.tasks.tuning diff --git a/ecnet/tasks/limit_inputs.py b/ecnet/tasks/limit_inputs.py new file mode 100644 index 0000000..e0a55b9 --- /dev/null +++ b/ecnet/tasks/limit_inputs.py @@ -0,0 +1,69 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- +# +# ecnet/tasks/limit_inputs.py +# v.3.0.0 +# Developed in 2019 by Travis Kessler +# +# Contains functions for selecting influential input parameters +# + +from copy import deepcopy + +# 3rd party imports +from ditto_lib.itemcollection import ItemCollection +from ditto_lib.tasks.random_forest import random_forest_regressor +from ditto_lib.utils.logging import logger as ditto_logger +from ditto_lib.utils.dataframe import Attribute + +# ECNet imports +from ecnet.utils.logging import logger + + +def limit_rforest(df, limit_num, num_estimators=1000, num_processes=1): + '''Uses random forest regression to select input parameters + + Args: + df (ecnet.utils.data_utils.DataFrame): loaded data + limit_num (int): desired number of input parameters + num_estimators (int): number of trees used by RFR algorithm + num_processes (int): number of parallel jobs for RFR algorithm + + Returns: + ecnet.utils.data_utils.DataFrame: limited data + ''' + + ditto_logger.stream_level = logger.stream_level + if logger.file_level != 'disable': + ditto_logger.log_dir = logger.log_dir + ditto_logger.file_level = logger.file_level + item_collection = ItemCollection(df._filename) + for inp_name in df.input_names: + item_collection.add_attribute(Attribute(inp_name)) + for pt in df.data_points: + item_collection.add_item(pt.id, deepcopy(pt.inputs)) + for tar_name in df.target_names: + item_collection.add_attribute(Attribute(tar_name, is_descriptor=False)) + for pt in df.data_points: + for idx, tar in enumerate(pt.targets): + item_collection.set_item_attribute( + pt.id, tar, df.target_names[idx] + ) + item_collection.strip() + params = [param[0] for param in random_forest_regressor( + item_collection.dataframe, + target_attribute=df.target_names[0], + n_components=limit_num, + n_estimators=num_estimators, + n_jobs=num_processes + )] + for idx, param in enumerate(params): + for tn in df.target_names: + if tn == param: + del params[idx] + break + + logger.log('debug', 'Selected parameters: {}'.format(params), + call_loc='LIMIT') + df.set_inputs(params) + return df diff --git a/ecnet/tasks/remove_outliers.py b/ecnet/tasks/remove_outliers.py new file mode 100644 index 0000000..8f062dd --- /dev/null +++ b/ecnet/tasks/remove_outliers.py @@ -0,0 +1,58 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- +# +# ecnet/tasks/remove_outliers.py +# v.3.0.0 +# Developed in 2019 by Travis Kessler +# +# Contains function for removing outliers from ECNet DataFrame +# + +# stdlib imports +from copy import deepcopy + +# 3rd party imports +from ditto_lib.itemcollection import Attribute, ItemCollection +from ditto_lib.tasks.outliers import local_outlier_factor +from ditto_lib.utils.logging import logger as ditto_logger +from ditto_lib.utils.dataframe import Attribute + +# ECNet imports +from ecnet.utils.logging import logger + + +def remove_outliers(df, leaf_size=40, num_processes=1): + '''Unsupervised outlier detection using local outlier factor + + Args: + df (ecnet.utils.data_utils.DataFrame): loaded data + leaf_size (int): used by nearest-neighbor algorithm as the number of + points at which to switch to brute force + num_processes (int): number of parallel jobs for LOF algorithm + + Returns: + ecnet.utils.data_utils.DataFrame: data w/o outliers + ''' + + ditto_logger.stream_level = logger.stream_level + if logger.file_level != 'disable': + ditto_logger.log_dir = logger.log_dir + ditto_logger.file_level = logger.file_level + item_collection = ItemCollection(df._filename) + for inp_name in df.input_names: + item_collection.add_attribute(Attribute(inp_name)) + for pt in df.data_points: + item_collection.add_item(pt.id, deepcopy(pt.inputs)) + item_collection.strip() + outliers = local_outlier_factor( + item_collection.dataframe, + leaf_size=leaf_size, + n_jobs=num_processes + ) + logger.log('debug', 'Outliers: {}'.format(outliers), call_loc='OUTLIERS') + for out in outliers: + for idx, pt in enumerate(df.data_points): + if out == pt.id: + del df.data_points[idx] + break + return df diff --git a/ecnet/tasks/tuning.py b/ecnet/tasks/tuning.py new file mode 100644 index 0000000..bb38ccb --- /dev/null +++ b/ecnet/tasks/tuning.py @@ -0,0 +1,128 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- +# +# ecnet/tasks/tuning.py +# v.3.0.0 +# Developed in 2019 by Travis Kessler +# +# Contains functions/fitness functions for tuning hyperparameters +# + +# 3rd party imports +from ecabc.abc import ABC + +# ECNet imports +from ecnet.utils.logging import logger +from ecnet.utils.server_utils import default_config, train_model + + +def tune_hyperparameters(df, vars, num_employers, num_iterations, + num_processes=1, shuffle=None, split=None, + validate=True, eval_set=None, eval_fn='rmse'): + '''Tunes neural network learning/architecture hyperparameters + + Args: + df (ecnet.utils.data_utils.DataFrame): currently loaded data + vars (dict): ecnet.Server._vars variables + num_employers (int): number of employer bees + num_iterations (int): number of search cycles for the colony + num_processes (int): number of parallel processes to utilize + shuffle (bool): if True, shuffles L/V/T data for all evals + split (list): if shuffle is True, [learn%, valid%, test%] + validate (bool): if True, uses periodic validation; otherwise, no + eval_set (str): set used to evaluate bee performance; `learn`, `valid`, + `train`, `test`, None (all sets) + eval_fn (str): error function used to evaluate bee performance; `rmse`, + `mean_abs_error`, `med_abs_error` + + Returns: + dict: tuned hyperparameters + ''' + + fit_fn_args = { + 'df': df, + 'shuffle': shuffle, + 'num_processes': num_processes, + 'split': split, + 'validate': validate, + 'eval_set': eval_set, + 'eval_fn': eval_fn, + 'hidden_layers': vars['hidden_layers'] + } + + value_ranges = [ + ('float', (0.0, 1.0)), + ('float', (0.0, 1.0)), + ('float', (0.0, 1.0)), + ('float', (0.0, 1.0)), + ('float', (0.0, 1.0)) + ] + + for _ in range(len(vars['hidden_layers'])): + value_ranges.append(('int', (1, 50))) + + abc = ABC( + tune_fitness_function, + num_employers=num_employers, + value_ranges=value_ranges, + args=fit_fn_args, + processes=num_processes + ) + + abc._logger.stream_level = logger.stream_level + if logger.file_level != 'disable': + abc._logger.log_dir = logger.log_dir + abc._logger.file_level = logger.file_level + abc.create_employers() + for i in range(num_iterations): + logger.log('info', 'Iteration {}'.format(i + 1), call_loc='TUNE') + abc.run_iteration() + logger.log('info', 'Best Performer: {}, {}'.format( + abc.best_performer[2], { + 'beta_1': abc.best_performer[1][0], + 'beta_2': abc.best_performer[1][1], + 'decay': abc.best_performer[1][2], + 'epsilon': abc.best_performer[1][3], + 'learning_rate': abc.best_performer[1][4], + 'hidden_layers': abc.best_performer[1][5:] + } + ), call_loc='TUNE') + params = abc.best_performer[1] + vars['beta_1'] = params[0] + vars['beta_2'] = params[1] + vars['decay'] = params[2] + vars['epsilon'] = params[3] + vars['learning_date'] = params[4] + for l_idx in range(len(vars['hidden_layers'])): + vars['hidden_layers'][l_idx][0] = params[5 + l_idx] + return vars + + +def tune_fitness_function(params, **kwargs): + '''Fitness function used by ABC + + Args: + params (dict): bee hyperparams + kwargs (dict): additional arguments + + Returns: + float: error of NN with supplied hyperparams + ''' + + vars = default_config() + vars['beta_1'] = params[0] + vars['beta_2'] = params[1] + vars['decay'] = params[2] + vars['epsilon'] = params[3] + vars['learning_rate'] = params[4] + vars['hidden_layers'] = kwargs['hidden_layers'] + for l_idx in range(len(vars['hidden_layers'])): + vars['hidden_layers'][l_idx][0] = params[5 + l_idx] + + df = kwargs['df'] + if kwargs['shuffle'] is not None: + df.shuffle(kwargs['shuffle'], kwargs['split']) + sets = df.package_sets() + + return train_model(sets, vars, kwargs['eval_set'], kwargs['eval_fn'], + validate=kwargs['validate'], save=False) diff --git a/ecnet/tools/__init__.py b/ecnet/tools/__init__.py index d47794a..97a97ec 100644 --- a/ecnet/tools/__init__.py +++ b/ecnet/tools/__init__.py @@ -1,2 +1,3 @@ -from ecnet.tools.tools import create_db, get_smiles, smiles_to_mdl,\ - mdl_to_descriptors, predict_with_prj +import ecnet.tools.conversions +import ecnet.tools.database +import ecnet.tools.project diff --git a/ecnet/tools/conversions.py b/ecnet/tools/conversions.py new file mode 100644 index 0000000..4902953 --- /dev/null +++ b/ecnet/tools/conversions.py @@ -0,0 +1,130 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- +# +# ecnet/tools/conversions.py +# v.3.0.0 +# Developed in 2019 by Travis Kessler +# +# Contains functions for converting various chemical file formats +# + +# Stdlib imports +from csv import DictReader +from os import devnull +from os.path import abspath, dirname, isfile, join +from re import compile, IGNORECASE +from shutil import which +from subprocess import call + +# 3rd party imports +from pubchempy import get_compounds + +_PADEL_PATH = join( + dirname(abspath(__file__)), + 'PaDEL-Descriptor', + 'PaDEL-Descriptor.jar' +) + + +def get_smiles(name): + '''Queries PubChemPy for SMILES string for supplied molecule + + Args: + name (str): name of the molecule + + Returns: + str or None: if molecule found, returns first idenitifying SMILES, + else None + ''' + + smiles = [m.isomeric_smiles for m in get_compounds(name, 'name')] + if len(smiles) == 0: + raise IndexError('PubChem entry not found for {}'.format(name)) + else: + return smiles[0] + + +def smiles_to_mdl(smiles_file, mdl_file): + '''Invoke Open Babel to generate an MDL file containing all supplied + molecules; requires Open Babel to be installed externally + + Args: + smiles_file (str): path to .smi file (text file) with SMILES strings + mdl_file (str): path to resulting MDL file + ''' + + if which('obabel') is None: + raise ReferenceError('Open Babel installation not found') + + is_mdl = compile(r'.*\.mdl$', IGNORECASE) + if is_mdl.match(mdl_file) is None: + raise ValueError('Output file must have an MDL extension: {}'.format( + mdl_file + )) + + dn = open(devnull, 'w') + for attempt in range(3): + try: + call([ + 'obabel', + '-i', + 'smi', + smiles_file, + '-o', + 'mdl', + '-O', + mdl_file, + '--gen3D' + ], stdout=dn, stderr=dn, timeout=3600) + break + except Exception as e: + if attempt == 2: + raise e + else: + continue + + +def mdl_to_descriptors(mdl_file, descriptors_csv): + '''Generates QSPR descriptors from supplied MDL file using + PaDEL-Descriptor + + Args: + mdl_file (str): path to source MDL file + descriptors_csv (str): path to resulting CSV file w/ descriptors + + Returns: + list: list of dicts, where each dict is a molecule populated with + descriptor names (keys) and values + ''' + + if which('java') is None: + raise ReferenceError( + 'Java JRE 6+ not found (required for PaDEL-Descriptor)' + ) + + dn = open(devnull, 'w') + for attempt in range(3): + try: + call([ + 'java', + '-jar', + _PADEL_PATH, + '-2d', + '-3d', + '-retainorder', + '-retain3d', + '-dir', + mdl_file, + '-file', + descriptors_csv + ], stdout=dn, stderr=dn, timeout=3600) + break + except Exception as e: + if attempt == 2: + raise e + else: + continue + + with open(descriptors_csv, 'r', encoding='utf-8') as desc_file: + reader = DictReader(desc_file) + return [row for row in reader] diff --git a/ecnet/tools/database.py b/ecnet/tools/database.py new file mode 100644 index 0000000..bbb02b3 --- /dev/null +++ b/ecnet/tools/database.py @@ -0,0 +1,129 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- +# +# ecnet/tools/database.py +# v.3.0.0 +# Developed in 2019 by Travis Kessler +# +# Contains functions for creating ECNet-formatted databases +# + +# Stdlib imports +from copy import deepcopy +from csv import writer, QUOTE_ALL +from os import remove + +# ECNet imports +from ecnet.tools.conversions import get_smiles, smiles_to_mdl,\ + mdl_to_descriptors + + +def create_db(input_txt, output_name, id_prefix='', targets=None, form='name', + smiles_file='mols.smi', mdl_file='mols.mdl', + desc_file='descriptors.csv', clean_up=True): + '''Create an ECNet-formatted database from either molecule names or SMILES + strings + + Args: + input_txt (str): path to file containing either molecule names or + SMILES (one entry per line) + output_name (str): path to desired database file once created + id_prefix (str): prefix for DATAID column entries, if supplied + targets (str): path to file containing target values (optional) + form (str): `name` or `smiles` for selecting input format + smiles_file (str): if input format is not SMILES, this is the name of + a temporary .smi file containing SMILES strings + mdl_file (str): name of MDL file generated by Open Babel + desc_file (str): name of descriptors file generated by PaDEL-Descriptor + clean_up (bool): if True, cleans up all files generated during + processing except for the input text files and output database + ''' + + input_data = _read_txt(input_txt) + if form == 'name': + input_names = deepcopy(input_data) + for i, d in enumerate(input_data): + input_data[i] = get_smiles(d) + with open(smiles_file, 'w') as smi_file: + for d in input_data: + smi_file.write(d + '\n') + elif form == 'smiles': + input_names = ['' for _ in range(len(input_data))] + smiles_file = input_txt + + else: + raise ValueError('Unknown `format` argument: {}'.format(form)) + + if targets is not None: + target_data = _read_txt(targets) + if len(target_data) != len(input_data): + raise IndexError( + 'Number of targets does not equal the number of supplied' + ' molecules: {}, {}'.format( + len(target_data), len(input_data) + ) + ) + else: + target_data = [0 for _ in range(len(input_data))] + + smiles_to_mdl(smiles_file, mdl_file) + desc = mdl_to_descriptors(mdl_file, desc_file) + desc_keys = list(desc[0].keys()) + try: + desc_keys.remove('Name') + except: + pass + + valid_keys = [] + for ds in desc_keys: + is_valid = True + for row in desc[1:]: + if row[ds] == '' or row[ds] is None: + row[ds] = 0 + if is_valid: + valid_keys.append(ds) + desc_keys = valid_keys + + rows = [] + type_row = ['DATAID', 'ASSIGNMENT', 'STRING', 'STRING', 'TARGET'] + type_row.extend(['INPUT' for _ in range(len(desc_keys))]) + title_row = ['DATAID', 'ASSIGNMENT', 'Compound Name', 'SMILES', 'Target'] + title_row.extend(desc_keys) + rows.append(type_row) + rows.append(title_row) + + for idx, name in enumerate(input_names): + mol_row = [ + '{}'.format(id_prefix) + '%04d' % (idx + 1), + 'L', + name, + input_data[idx], + target_data[idx] + ] + mol_row.extend([desc[idx][k] for k in desc_keys]) + rows.append(mol_row) + + with open(output_name, 'w', encoding='utf-8') as new_db: + wr = writer(new_db, quoting=QUOTE_ALL, lineterminator='\n') + for row in rows: + wr.writerow(row) + + if clean_up: + if form != 'smiles': + remove(smiles_file) + remove(mdl_file) + remove(desc_file) + + +def _read_txt(file): + '''Reads text file, returns contents + + Args: + file (str): path to file + + Returns: + list: each line in the text file is a list element + ''' + + with open(file, 'r') as txt_file: + return txt_file.read().split('\n') diff --git a/ecnet/tools/plotting.py b/ecnet/tools/plotting.py new file mode 100644 index 0000000..a43a921 --- /dev/null +++ b/ecnet/tools/plotting.py @@ -0,0 +1,74 @@ +from matplotlib import pyplot as plt +from matplotlib.offsetbox import AnchoredText +from math import sqrt + + +class ParityPlot: + + def __init__(self, title='Parity Plot', x_label='Experimental Value', + y_label='Predicted Value', font='Times New Roman'): + + plt.rcParams['font.family'] = font + plt.title(title) + plt.xlabel(x_label) + plt.ylabel(y_label) + self._max_val = 0 + self._labels = None + + def add_series(self, x_vals, y_vals, name=None, color=None): + + if len(x_vals) != len(y_vals): + raise ValueError('Length of supplied X and Y values are not equal:' + ' {}, {}'.format(len(x_vals), len(y_vals))) + plt.scatter(x_vals, y_vals, label=name, c=color) + plt.legend(loc=2, edgecolor='w') + x_max = max(x_vals) + if x_max > self._max_val: + self._max_val = x_max + y_max = max(y_vals) + if y_max > self._max_val: + self._max_val = y_max + + def add_error_bars(self, error, label=None): + + self._add_parity_line(offset=error) + self._add_parity_line(offset=(-1 * error)) + if label is not None: + self._add_label(label, error) + + def show(self): + + self._add_parity_line() + plt.show() + + def save(self, filename): + + self._add_parity_line() + plt.savefig(filename) + + def _add_parity_line(self, offset=0): + + if offset < 0: + direction = -1 + else: + direction = 1 + norm_offset = direction * sqrt(2 * offset * offset) + plt.plot( + [0, self._max_val], + [0 + norm_offset, self._max_val + norm_offset], + color='k', + linestyle=':', + zorder=0, + linewidth=1 + ) + + def _add_label(self, label, value): + + string = '{}: '.format(label) + '%.3f' % value + if self._labels is None: + self._labels = string + else: + self._labels += '\n' + string + text_box = AnchoredText(self._labels, frameon=True, loc=4, pad=0.5) + plt.setp(text_box.patch, facecolor='white', edgecolor='w') + plt.gca().add_artist(text_box) diff --git a/ecnet/tools/project.py b/ecnet/tools/project.py new file mode 100644 index 0000000..afb4c45 --- /dev/null +++ b/ecnet/tools/project.py @@ -0,0 +1,48 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- +# +# ecnet/tools/project.py +# v.3.0.0 +# Developed in 2019 by Travis Kessler +# +# Contains functions for predicting data using pre-existing .prj files +# + +# Stdlib imports +from os import remove +from shutil import rmtree + +# ECNet imports +from ecnet import Server +from ecnet.utils.data_utils import DataFrame +from ecnet.utils.logging import logger +from ecnet.tools.database import create_db + + +def predict(input_txt, results_file, prj_file, form='name', + temp_db='_new_mols.csv', clean_up=True): + '''Predicts values for new data using pre-existing .prj file + + Args: + input_txt (str): path to .txt file containing either molecule names or + SMILES strings + results_file (str): path to results file generated by this function + prj_file (str): path to pre-existing .prj file + form (str): `name` if supplying molecule names, `SMILES` if supplying + SMILES strings + temp_db (str): path to temporary database generated by this function + clean_up (bool): if True, cleans up all files generated during this + function (except for input/results files) + ''' + + logger.stream_level = 'disable' + sv = Server(prj_file=prj_file) + input_names = sv._df.input_names + create_db(input_txt, temp_db, form=form, clean_up=clean_up) + new_data = DataFrame(temp_db) + new_data.set_inputs(input_names) + sv._df = new_data + sv.use(output_filename=results_file) + if clean_up: + remove(temp_db) + rmtree(prj_file.replace('.prj', '')) diff --git a/ecnet/tools/tools.py b/ecnet/tools/tools.py deleted file mode 100644 index 8572610..0000000 --- a/ecnet/tools/tools.py +++ /dev/null @@ -1,276 +0,0 @@ -#!/usr/bin/env python -# -*- coding: utf-8 -*- -# -# ecnet/tools/tools.py -# v.2.1.1 -# Developed in 2019 by Travis Kessler -# -# Contains various tools for database creation, MDL file creation, QSPR -# descriptor calculation -# - -# Stdlib imports -from copy import deepcopy -from csv import writer, QUOTE_ALL, DictReader -from os import devnull, remove -from os.path import abspath, dirname, isfile, join -from re import compile, IGNORECASE -from shutil import rmtree, which -from subprocess import call - -# ECNet imports -from ecnet import Server -from ecnet.data_utils import DataFrame - -# 3rd party imports -from pubchempy import get_compounds - -# Path to PaDEL is included in the package -_PADEL_PATH = join( - dirname(abspath(__file__)), - 'PaDEL-Descriptor', - 'PaDEL-Descriptor.jar' -) - - -def predict_with_prj(input_txt, results_file, prj_file, form='name', - temp_db='_new_mols.csv', clean_up=True): - '''Predicts values for supplied molecules using already-built ECNet project - - Args: - input_txt (str): path to file containing either molecule names or - SMILES (one entry per line) - results_file (str): path to resulting CSV results file - prj_file (str): path to already-built ECNet project - form (str): `name` or `smiles` for selecting input format - temp_db (str): path to temporary database generated by this function - clean_up (bool): if True, cleans up all files generated during - processing except for the input text files and output results - ''' - - sv = Server(project_file=prj_file, log_level='disable') - input_names = sv.DataFrame.input_names - create_db(input_txt, temp_db, form=form, clean_up=clean_up) - new_data = DataFrame(temp_db) - new_data.set_inputs(input_names) - new_data.save(temp_db) - sv.import_data(temp_db) - sv.use_model(output_filename=results_file) - if clean_up: - remove(temp_db) - rmtree(prj_file.replace('.prj', '')) - - -def create_db(input_txt, output_name, id_prefix='', targets=None, form='name', - smiles_file='mols.smi', mdl_file='mols.mdl', - desc_file='descriptors.csv', clean_up=True): - '''Create an ECNet-formatted database from either molecule names or SMILES - strings - - Args: - input_txt (str): path to file containing either molecule names or - SMILES (one entry per line) - output_name (str): path to desired database file once created - id_prefix (str): prefix for DATAID column entries, if supplied - targets (str): path to file containing target values (optional) - form (str): `name` or `smiles` for selecting input format - smiles_file (str): if input format is not SMILES, this is the name of - a temporary .smi file containing SMILES strings - mdl_file (str): name of MDL file generated by Open Babel - desc_file (str): name of descriptors file generated by PaDEL-Descriptor - clean_up (bool): if True, cleans up all files generated during - processing except for the input text files and output database - ''' - - input_data = _read_txt(input_txt) - if form == 'name': - input_names = deepcopy(input_data) - for i, d in enumerate(input_data): - input_data[i] = get_smiles(d) - with open(smiles_file, 'w') as smi_file: - for d in input_data: - smi_file.write(d + '\n') - elif form == 'smiles': - input_names = ['' for _ in range(len(input_data))] - smiles_file = input_txt - - else: - raise ValueError('Unknown `format` argument: {}'.format(form)) - - if targets is not None: - target_data = _read_txt(targets) - if len(target_data) != len(input_data): - raise IndexError( - 'Number of targets does not equal the number of supplied' - ' molecules: {}, {}'.format( - len(target_data), len(input_data) - ) - ) - else: - target_data = [0 for _ in range(len(input_data))] - - smiles_to_mdl(smiles_file, mdl_file) - desc = mdl_to_descriptors(mdl_file, desc_file) - desc_keys = list(desc[0].keys()) - try: - desc_keys.remove('Name') - except: - pass - - valid_keys = [] - for ds in desc_keys: - is_valid = True - for row in desc[1:]: - if row[ds] == '' or row[ds] is None: - row[ds] = 0 - if is_valid: - valid_keys.append(ds) - desc_keys = valid_keys - - rows = [] - type_row = ['DATAID', 'ASSIGNMENT', 'STRING', 'STRING', 'TARGET'] - type_row.extend(['INPUT' for _ in range(len(desc_keys))]) - title_row = ['DATAID', 'ASSIGNMENT', 'Compound Name', 'SMILES', 'Target'] - title_row.extend(desc_keys) - rows.append(type_row) - rows.append(title_row) - - for idx, name in enumerate(input_names): - mol_row = [ - '{}'.format(id_prefix) + '%04d' % (idx + 1), - 'L', - name, - input_data[idx], - target_data[idx] - ] - mol_row.extend([desc[idx][k] for k in desc_keys]) - rows.append(mol_row) - - with open(output_name, 'w', encoding='utf-8') as new_db: - wr = writer(new_db, quoting=QUOTE_ALL, lineterminator='\n') - for row in rows: - wr.writerow(row) - - if clean_up: - if form != 'smiles': - remove(smiles_file) - remove(mdl_file) - remove(desc_file) - - -def _read_txt(file): - '''Reads text file, returns contents - - Args: - file (str): path to file - - Returns: - list: each line in the text file is a list element - ''' - - with open(file, 'r') as txt_file: - return txt_file.read().split('\n') - - -def get_smiles(name): - '''Queries PubChemPy for SMILES string for supplied molecule - - Args: - name (str): name of the molecule - - Returns: - str or None: if molecule found, returns first idenitifying SMILES, - else None - ''' - - smiles = [m.isomeric_smiles for m in get_compounds(name, 'name')] - if len(smiles) == 0: - raise IndexError('PubChem entry not found for {}'.format(name)) - else: - return smiles[0] - - -def smiles_to_mdl(smiles_file, mdl_file): - '''Invoke Open Babel to generate an MDL file containing all supplied - molecules; requires Open Babel to be installed externally - - Args: - smiles_file (str): path to .smi file (text file) with SMILES strings - mdl_file (str): path to resulting MDL file - ''' - - if which('obabel') is None: - raise ReferenceError('Open Babel installation not found') - - is_mdl = compile(r'.*\.mdl$', IGNORECASE) - if is_mdl.match(mdl_file) is None: - raise ValueError('Output file must have an MDL extension: {}'.format( - mdl_file - )) - - dn = open(devnull, 'w') - for attempt in range(3): - try: - call([ - 'obabel', - '-i', - 'smi', - smiles_file, - '-o', - 'mdl', - '-O', - mdl_file, - '--gen3D' - ], stdout=dn, stderr=dn, timeout=3600) - break - except Exception as e: - if attempt == 2: - raise e - else: - continue - - -def mdl_to_descriptors(mdl_file, descriptors_csv): - '''Generates QSPR descriptors from supplied MDL file using - PaDEL-Descriptor - - Args: - mdl_file (str): path to source MDL file - descriptors_csv (str): path to resulting CSV file w/ descriptors - - Returns: - list: list of dicts, where each dict is a molecule populated with - descriptor names (keys) and values - ''' - - if which('java') is None: - raise ReferenceError( - 'Java JRE 6+ not found (required for PaDEL-Descriptor)' - ) - - dn = open(devnull, 'w') - for attempt in range(3): - try: - call([ - 'java', - '-jar', - _PADEL_PATH, - '-2d', - '-3d', - '-retainorder', - '-retain3d', - '-dir', - mdl_file, - '-file', - descriptors_csv - ], stdout=dn, stderr=dn, timeout=3600) - break - except Exception as e: - if attempt == 2: - raise e - else: - continue - - with open(descriptors_csv, 'r', encoding='utf-8') as desc_file: - reader = DictReader(desc_file) - return [row for row in reader] diff --git a/ecnet/utils/__init__.py b/ecnet/utils/__init__.py new file mode 100644 index 0000000..3527174 --- /dev/null +++ b/ecnet/utils/__init__.py @@ -0,0 +1,4 @@ +import ecnet.utils.data_utils +import ecnet.utils.error_utils +import ecnet.utils.logging +import ecnet.utils.server_utils diff --git a/ecnet/data_utils.py b/ecnet/utils/data_utils.py similarity index 78% rename from ecnet/data_utils.py rename to ecnet/utils/data_utils.py index 775cbdc..706a9fb 100644 --- a/ecnet/data_utils.py +++ b/ecnet/utils/data_utils.py @@ -1,415 +1,440 @@ -#!/usr/bin/env python -# -*- coding: utf-8 -*- -# -# ecnet/data_utils.py -# v.2.1.1 -# Developed in 2019 by Travis Kessler -# -# Contains the "DataFrame" class, and functions for processing/importing/ -# outputting data. High-level usage is handled by the "Server" class in -# server.py. -# - -# Stdlib imports -from csv import reader, writer, QUOTE_ALL -from random import sample - -# 3rd party imports -from numpy import asarray - - -class DataPoint: - - def __init__(self): - '''DataPoint object: houses row in CSV database, containing ID, set - assignment, strings, groups, targets and inputs - ''' - - self.id = None - self.assignment = None - self.strings = [] - self.groups = [] - self.targets = [] - self.inputs = [] - - -class PackagedData: - - def __init__(self): - '''PackagedData object: contains lists of input and target data for data - set assignments - ''' - - self.learn_x = [] - self.learn_y = [] - self.valid_x = [] - self.valid_y = [] - self.test_x = [] - self.test_y = [] - - -class DataFrame: - - def __init__(self, filename): - '''DataFrame object: handles data importing, set splitting, shuffling, - packaging - - Args: - filename (str): path to ECNet-formatted CSV database - ''' - - if '.csv' not in filename: - filename += '.csv' - try: - with open(filename, newline='') as file: - data_raw = list(reader(file)) - except FileNotFoundError: - raise Exception('CSV database not found: {}'.format(filename)) - - self.data_points = [] - for point in range(2, len([sublist[0] for sublist in data_raw])): - new_point = DataPoint() - new_point.id = [sublist[0] for sublist in data_raw][point] - for header in range(len(data_raw[0])): - if 'STRING' in data_raw[0][header]: - new_point.strings.append(data_raw[point][header]) - elif 'GROUP' in data_raw[0][header]: - new_point.groups.append(data_raw[point][header]) - elif 'TARGET' in data_raw[0][header]: - new_point.targets.append(data_raw[point][header]) - elif 'INPUT' in data_raw[0][header]: - new_point.inputs.append(data_raw[point][header]) - elif 'ASSIGNMENT' in data_raw[0][header]: - new_point.assignment = data_raw[point][header] - elif 'DATAID' in data_raw[0][header]: - new_point.id = data_raw[point][header] - self.data_points.append(new_point) - - self.string_names = [] - self.group_names = [] - self.target_names = [] - self.input_names = [] - for header in range(len(data_raw[0])): - if 'STRING' in data_raw[0][header]: - self.string_names.append(data_raw[1][header]) - if 'GROUP' in data_raw[0][header]: - self.group_names.append(data_raw[1][header]) - if 'TARGET' in data_raw[0][header]: - self.target_names.append(data_raw[1][header]) - if 'INPUT' in data_raw[0][header]: - self.input_names.append(data_raw[1][header]) - self.num_strings = len(self.string_names) - self.num_groups = len(self.group_names) - self.num_targets = len(self.target_names) - self.num_inputs = len(self.input_names) - - def __len__(self): - '''DataFrame length == number of DataPoints - ''' - - return len(self.data_points) - - def create_sets(self, random=False, split=[0.65, 0.25, 0.1]): - '''Creates learning, validation and test sets - - Args: - random (bool): if True, use random assignments for learn, validate, - test sets - split (list): [learn%, valid%, test%] if random == True - ''' - - assert type(split) is list, \ - 'Invalid split type: {}'.format(type(split)) - assert len(split) == 3, \ - 'Invalid split length: {}'.format(len(split)) - assert int(round(sum(split))) == 1, \ - 'Invalid split proportions: {}, {}'.format( - split, int(round(sum(split))) - ) - - self.learn_set = [] - self.valid_set = [] - self.test_set = [] - - if random: - rand_index = sample(range(len(self)), len(self)) - split_locs = [ - int(len(rand_index) * split[0]), - int(len(rand_index) * (split[0] + split[1])), - ] - learn_index = rand_index[0: split_locs[0]] - valid_index = rand_index[split_locs[0]: split_locs[1]] - test_index = rand_index[split_locs[1]:] - for idx in learn_index: - self.data_points[idx].assignment = 'L' - self.learn_set.append(self.data_points[idx]) - for idx in valid_index: - self.data_points[idx].assignment = 'V' - self.valid_set.append(self.data_points[idx]) - for idx in test_index: - self.data_points[idx].assignment = 'T' - self.test_set.append(self.data_points[idx]) - - else: - for point in self.data_points: - if point.assignment == 'L': - self.learn_set.append(point) - elif point.assignment == 'V': - self.valid_set.append(point) - elif point.assignment == 'T': - self.test_set.append(point) - - def create_sorted_sets(self, sort_string, split=[0.65, 0.25, 0.1]): - '''Creates random learn, validate and test sets, ensuring data points with - the supplied sort string are split proportionally between the sets - - Args: - sort_string (str): database STRING value used to sort data points - split (list): [learn%, valid%, test%] for set assignments - ''' - - assert type(split) is list, \ - 'Invalid split type: {}'.format(type(split)) - assert len(split) == 3, \ - 'Invalid split length: {}'.format(len(split)) - assert int(round(sum(split))) == 1, \ - 'Invalid split proportions: {}, {}'.format( - split, int(round(sum(split))) - ) - - try: - string_idx = self.string_names.index(sort_string) - except ValueError: - raise Exception('{} not found in STRING names'.format(sort_string)) - self.data_points.sort(key=lambda x: x.strings[string_idx]) - - string_vals = [] - string_groups = [] - - for point in self.data_points: - if point.strings[string_idx] not in string_vals: - string_vals.append(point.strings[string_idx]) - string_groups.append([point]) - else: - string_groups[-1].append(point) - - self.learn_set = [] - self.valid_set = [] - self.test_set = [] - - for group in string_groups: - split_locs = [ - int(len(group) * split[0]), - int(len(group) * (split[0] + split[1])), - ] - for point in group[0: split_locs[0]]: - point.assignment = 'L' - self.learn_set.append(point) - for point in group[split_locs[0]: split_locs[1]]: - point.assignment = 'V' - self.valid_set.append(point) - for point in group[split_locs[1]:]: - point.assignment = 'T' - self.test_set.append(point) - - def shuffle(self, sets='all', split=[0.65, 0.25, 0.1]): - '''Shuffles learning, validation and test sets or learning and - validation sets - - Args: - sets (str): 'all' or 'train' (learning + validation) - split (list): [learn%, valid%, test%] used for new assignments - ''' - - assert type(split) is list, \ - 'Invalid split type: {}'.format(type(split)) - assert len(split) == 3, \ - 'Invalid split length: {}'.format(len(split)) - assert int(round(sum(split))) == 1, \ - 'Invalid split proportions: {}, {}'.format( - split, int(round(sum(split))) - ) - - if sets == 'all': - self.create_sets(random=True, split=split) - elif sets == 'train': - lv_set = [] - lv_set.extend([p for p in self.learn_set]) - lv_set.extend([p for p in self.valid_set]) - rand_index = sample( - range(len(self.learn_set) + len(self.valid_set)), - (len(self.learn_set) + len(self.valid_set)) - ) - self.learn_set = lv_set[ - 0: int(len(rand_index) * (split[0] / (1 - split[2]))) + 1 - ] - self.valid_set = lv_set[ - int(len(rand_index) * (split[0] / (1 - split[2]))) + 1: - ] - else: - raise ValueError('Invalid sets argument: {}'.format(sets)) - - def package_sets(self): - '''Packages learn, validate and test sets for model hand-off - - Returns: - PackagedData: object containing learn, validate and test inputs - and targets - ''' - - pd = PackagedData() - for point in self.learn_set: - pd.learn_x.append(asarray(point.inputs).astype('float32')) - pd.learn_y.append(asarray(point.targets).astype('float32')) - for point in self.valid_set: - pd.valid_x.append(asarray(point.inputs).astype('float32')) - pd.valid_y.append(asarray(point.targets).astype('float32')) - for point in self.test_set: - pd.test_x.append(asarray(point.inputs).astype('float32')) - pd.test_y.append(asarray(point.targets).astype('float32')) - - pd.learn_x = asarray(pd.learn_x) - pd.learn_y = asarray(pd.learn_y) - pd.valid_x = asarray(pd.valid_x) - pd.valid_y = asarray(pd.valid_y) - pd.test_x = asarray(pd.test_x) - pd.test_y = asarray(pd.test_y) - return pd - - def set_inputs(self, inputs): - '''Removes all input variables except those supplied - - Args: - inputs (list): input variable names, str - ''' - - assert type(inputs) is list, \ - 'Invalid inputs argument: {}'.format(inputs) - - idxs = [] - for input in inputs: - for cidx, current_input in enumerate(self.input_names): - if input == current_input: - idxs.append(cidx) - for point in self.data_points: - new_inputs = [] - for i in idxs: - new_inputs.append(point.inputs[i]) - point.inputs = new_inputs - self.input_names = inputs - self.num_inputs = len(inputs) - self.create_sets() - - def save(self, filename): - '''Saves the current state of the DataFrame to a new CSV database - - Args: - filename (str): path to location where database is saved - ''' - - assert type(filename) is str, \ - 'Invalid filename type: {}'.format(filename) - - if '.csv' not in filename: - filename += '.csv' - - rows = [] - type_row = ['DATAID', 'ASSIGNMENT'] - type_row.extend(['STRING' for _ in range(self.num_strings)]) - type_row.extend(['GROUP' for _ in range(self.num_groups)]) - type_row.extend(['TARGET' for _ in range(self.num_targets)]) - type_row.extend(['INPUT' for _ in range(self.num_inputs)]) - rows.append(type_row) - - title_row = ['DATAID', 'ASSIGNMENT'] - title_row.extend(self.string_names) - title_row.extend(self.group_names) - title_row.extend(self.target_names) - title_row.extend(self.input_names) - rows.append(title_row) - - data_rows = [] - for point in self.data_points: - data_row = [point.id, point.assignment] - data_row.extend(point.strings) - data_row.extend(point.groups) - data_row.extend(point.targets) - data_row.extend(point.inputs) - data_rows.append(data_row) - rows.extend(sorted(data_rows, key=lambda x: x[0])) - - with open(filename, 'w') as csv_file: - wr = writer(csv_file, quoting=QUOTE_ALL, lineterminator='\n') - for row in rows: - wr.writerow(row) - - -def save_results(results, dset, df, filename): - '''Saves results obtained from ecnet.Server.use_model() - - Args: - results (list): list of lists, where sublists are predicted data for - each data point - dset (str): 'learn', 'valid', 'train', 'test', None (all) - df (DataFrame): data_utils.DataFrame object used for results file - formatting - filename (str): path to save location for results - ''' - - assert dset in ['learn', 'valid', 'train', 'test', None], \ - 'Invalid dset argument: {}'.format(dset) - assert type(df) is DataFrame, \ - 'Invalid df type: {}'.format(type(df)) - assert type(filename) is str, \ - 'Invalid filename type: {}'.format(type(filename)) - - if '.csv' not in filename: - filename += '.csv' - - rows = [] - type_row = ['DATAID', 'ASSIGNMENT'] - type_row.extend(['STRING' for _ in range(df.num_strings)]) - type_row.extend(['GROUP' for _ in range(df.num_groups)]) - type_row.extend(['TARGET' for _ in range(df.num_targets)]) - type_row.extend(['RESULT' for _ in range(len(results))]) - rows.append(type_row) - - title_row = ['DATAID', 'ASSIGNMENT'] - title_row.extend(df.string_names) - title_row.extend(df.group_names) - title_row.extend(df.target_names) - title_row.extend([i + 1 for i in range(len(results))]) - rows.append(title_row) - - output_points = [] - if dset == 'train': - output_points.extend(df.learn_set) - output_points.extend(df.valid_set) - elif dset == 'learn': - output_points.extend(df.learn_set) - elif dset == 'valid': - output_points.extend(df.valid_set) - elif dset == 'test': - output_points.extend(df.test_set) - else: - output_points.extend(df.learn_set) - output_points.extend(df.valid_set) - output_points.extend(df.test_set) - - data_rows = [] - for idx, point in enumerate(output_points): - data_row = [point.id, point.assignment] - data_row.extend(point.strings) - data_row.extend(point.groups) - data_row.extend(point.targets) - if df.num_targets == 1: - data_row.extend(r[idx][0] for r in results) - else: - data_row.extend(r[idx] for r in results) - data_rows.append(data_row) - rows.extend(sorted(data_rows, key=lambda x: x[0])) - - with open(filename, 'w') as csv_file: - wr = writer(csv_file, quoting=QUOTE_ALL, lineterminator='\n') - for row in rows: - wr.writerow(row) +#!/usr/bin/env python +# -*- coding: utf-8 -*- +# +# ecnet/utils/data_utils.py +# v.3.0.0 +# Developed in 2019 by Travis Kessler +# +# Contains functions/classes for loading data, saving data, saving results +# + +# Stdlib imports +from csv import reader, writer, QUOTE_ALL +from random import sample + +# 3rd party imports +from numpy import asarray + +# ECNet imports +from ecnet.utils.logging import logger + + +class DataPoint: + + def __init__(self): + '''DataPoint object: houses row in CSV database, containing ID, set + assignment, strings, groups, targets and inputs + ''' + + self.id = None + self.assignment = None + self.strings = [] + self.groups = [] + self.targets = [] + self.inputs = [] + + +class PackagedData: + + def __init__(self): + '''PackagedData object: contains lists of input and target data for data + set assignments + ''' + + self.learn_x = [] + self.learn_y = [] + self.valid_x = [] + self.valid_y = [] + self.test_x = [] + self.test_y = [] + + +class DataFrame: + + def __init__(self, filename): + '''DataFrame object: handles data importing, set splitting, shuffling, + packaging + + Args: + filename (str): path to ECNet-formatted CSV database + ''' + + if '.csv' not in filename: + filename += '.csv' + try: + with open(filename, newline='') as file: + data_raw = list(reader(file)) + except FileNotFoundError: + raise Exception('CSV database not found: {}'.format(filename)) + + self._filename = filename + + self.data_points = [] + for point in range(2, len([sublist[0] for sublist in data_raw])): + new_point = DataPoint() + new_point.id = [sublist[0] for sublist in data_raw][point] + for header in range(len(data_raw[0])): + if 'STRING' in data_raw[0][header]: + new_point.strings.append(data_raw[point][header]) + elif 'GROUP' in data_raw[0][header]: + new_point.groups.append(data_raw[point][header]) + elif 'TARGET' in data_raw[0][header]: + new_point.targets.append(data_raw[point][header]) + elif 'INPUT' in data_raw[0][header]: + new_point.inputs.append(data_raw[point][header]) + elif 'ASSIGNMENT' in data_raw[0][header]: + new_point.assignment = data_raw[point][header] + elif 'DATAID' in data_raw[0][header]: + new_point.id = data_raw[point][header] + self.data_points.append(new_point) + + logger.log('debug', 'Found {} data entries'.format( + len(self.data_points)), call_loc='DF') + + self.string_names = [] + self.group_names = [] + self.target_names = [] + self.input_names = [] + for header in range(len(data_raw[0])): + if 'STRING' in data_raw[0][header]: + self.string_names.append(data_raw[1][header]) + if 'GROUP' in data_raw[0][header]: + self.group_names.append(data_raw[1][header]) + if 'TARGET' in data_raw[0][header]: + self.target_names.append(data_raw[1][header]) + if 'INPUT' in data_raw[0][header]: + self.input_names.append(data_raw[1][header]) + self.num_strings = len(self.string_names) + self.num_groups = len(self.group_names) + self.num_targets = len(self.target_names) + self.num_inputs = len(self.input_names) + logger.log('debug', 'Input parameters/entry: {}'.format( + self.num_inputs), call_loc='DF') + logger.log('debug', 'Target values/entry: {}'.format(self.num_targets), + call_loc='DF') + + def __len__(self): + '''DataFrame length == number of DataPoints + ''' + + return len(self.data_points) + + def create_sets(self, random=False, split=None): + '''Creates learning, validation and test sets + + Args: + random (bool): if True, use random assignments for learn, validate, + test sets + split (list): [learn%, valid%, test%] if random == True + ''' + + self.learn_set = [] + self.valid_set = [] + self.test_set = [] + + if random is True: + logger.log('debug', 'Assigning entries to random sets', + call_loc='DF') + rand_index = sample(range(len(self)), len(self)) + split_locs = [ + int(len(rand_index) * split[0]), + int(len(rand_index) * (split[0] + split[1])), + ] + learn_index = rand_index[0: split_locs[0]] + valid_index = rand_index[split_locs[0]: split_locs[1]] + test_index = rand_index[split_locs[1]:] + for idx in learn_index: + self.data_points[idx].assignment = 'L' + self.learn_set.append(self.data_points[idx]) + for idx in valid_index: + self.data_points[idx].assignment = 'V' + self.valid_set.append(self.data_points[idx]) + for idx in test_index: + self.data_points[idx].assignment = 'T' + self.test_set.append(self.data_points[idx]) + + elif random is False: + logger.log('debug', 'Assigning entries to explicit sets', + call_loc='DF') + for point in self.data_points: + if point.assignment == 'L': + self.learn_set.append(point) + elif point.assignment == 'V': + self.valid_set.append(point) + elif point.assignment == 'T': + self.test_set.append(point) + + else: + raise ValueError('Unknown random boolean: {}'.format(random)) + + logger.log('debug', 'Number of entries in learn set: {}'.format( + len(self.learn_set)), call_loc='DF') + logger.log('debug', 'Number of entries in validation set: {}'.format( + len(self.valid_set)), call_loc='DF') + logger.log('debug', 'Number of entries in test set: {}'.format( + len(self.test_set)), call_loc='DF') + + def create_sorted_sets(self, sort_string, split=[0.65, 0.25, 0.1]): + '''Creates random learn, validate and test sets, ensuring data points with + the supplied sort string are split proportionally between the sets + + Args: + sort_string (str): database STRING value used to sort data points + split (list): [learn%, valid%, test%] for set assignments + ''' + + logger.log('debug', 'Creating sorted sets using {} STRING'.format( + sort_string), call_loc='DF') + + try: + string_idx = self.string_names.index(sort_string) + except ValueError: + raise Exception('{} not found in STRING names'.format(sort_string)) + self.data_points.sort(key=lambda x: x.strings[string_idx]) + + string_vals = [] + string_groups = [] + + for point in self.data_points: + if point.strings[string_idx] not in string_vals: + string_vals.append(point.strings[string_idx]) + string_groups.append([point]) + else: + string_groups[-1].append(point) + + self.learn_set = [] + self.valid_set = [] + self.test_set = [] + + for group in string_groups: + split_locs = [ + int(len(group) * split[0]), + int(len(group) * (split[0] + split[1])), + ] + for point in group[0: split_locs[0]]: + point.assignment = 'L' + self.learn_set.append(point) + for point in group[split_locs[0]: split_locs[1]]: + point.assignment = 'V' + self.valid_set.append(point) + for point in group[split_locs[1]:]: + point.assignment = 'T' + self.test_set.append(point) + + logger.log('debug', 'Number of entries in learn set: {}'.format( + len(self.learn_set)), call_loc='DF') + logger.log('debug', 'Number of entries in validation set: {}'.format( + len(self.valid_set)), call_loc='DF') + logger.log('debug', 'Number of entries in test set: {}'.format( + len(self.test_set)), call_loc='DF') + + def normalize(self): + '''Normalize input data (min-max, between 0 and 1)''' + + for inp in range(len(self.data_points[0].inputs)): + vals = [float(pt.inputs[inp]) for pt in self.data_points] + v_min = min(vals) + v_max = max(vals) + for pt in self.data_points: + if v_max - v_min == 0: + pt.inputs[inp] = 0 + else: + pt.inputs[inp] = (float(pt.inputs[inp]) - v_min) /\ + (v_max - v_min) + + def shuffle(self, sets='all', split=[0.7, 0.2, 0.1]): + '''Shuffles learning, validation and test sets or learning and + validation sets + + Args: + sets (str): 'all' or 'train' (learning + validation) + split (list): [learn%, valid%, test%] used for new assignments + ''' + + logger.log('debug', 'Shuffling {} sets'.format(sets), call_loc='DF') + + if sets == 'all': + self.create_sets(random=True, split=split) + elif sets == 'train': + lv_set = [] + lv_set.extend([p for p in self.learn_set]) + lv_set.extend([p for p in self.valid_set]) + rand_index = sample( + range(len(self.learn_set) + len(self.valid_set)), + (len(self.learn_set) + len(self.valid_set)) + ) + self.learn_set = lv_set[ + 0: int(len(rand_index) * (split[0] / (1 - split[2]))) + 1 + ] + self.valid_set = lv_set[ + int(len(rand_index) * (split[0] / (1 - split[2]))) + 1: + ] + logger.log('debug', 'Number of entries in learn set: {}'.format( + len(self.learn_set)), call_loc='DF') + logger.log('debug', 'Number of entries in validation set: {}' + .format(len(self.valid_set)), call_loc='DF') + logger.log('debug', 'Number of entries in test set: {}'.format( + len(self.test_set)), call_loc='DF') + else: + raise ValueError('Invalid sets argument: {}'.format(sets)) + + def package_sets(self): + '''Packages learn, validate and test sets for model hand-off + + Returns: + PackagedData: object containing learn, validate and test inputs + and targets + ''' + + pd = PackagedData() + for point in self.learn_set: + pd.learn_x.append(asarray(point.inputs).astype('float32')) + pd.learn_y.append(asarray(point.targets).astype('float32')) + for point in self.valid_set: + pd.valid_x.append(asarray(point.inputs).astype('float32')) + pd.valid_y.append(asarray(point.targets).astype('float32')) + for point in self.test_set: + pd.test_x.append(asarray(point.inputs).astype('float32')) + pd.test_y.append(asarray(point.targets).astype('float32')) + + pd.learn_x = asarray(pd.learn_x) + pd.learn_y = asarray(pd.learn_y) + pd.valid_x = asarray(pd.valid_x) + pd.valid_y = asarray(pd.valid_y) + pd.test_x = asarray(pd.test_x) + pd.test_y = asarray(pd.test_y) + return pd + + def set_inputs(self, inputs): + '''Removes all input variables except those supplied + + Args: + inputs (list): input variable names, str + ''' + + logger.log('debug', 'Setting input parameters to {}'.format(inputs), + call_loc='DF') + + idxs = [] + for input in inputs: + for cidx, current_input in enumerate(self.input_names): + if input == current_input: + idxs.append(cidx) + for point in self.data_points: + new_inputs = [] + for i in idxs: + new_inputs.append(point.inputs[i]) + point.inputs = new_inputs + self.input_names = inputs + self.num_inputs = len(inputs) + self.create_sets() + + def save(self, filename): + '''Saves the current state of the DataFrame to a new CSV database + + Args: + filename (str): path to location where database is saved + ''' + + if '.csv' not in filename: + filename += '.csv' + + rows = [] + type_row = ['DATAID', 'ASSIGNMENT'] + type_row.extend(['STRING' for _ in range(self.num_strings)]) + type_row.extend(['GROUP' for _ in range(self.num_groups)]) + type_row.extend(['TARGET' for _ in range(self.num_targets)]) + type_row.extend(['INPUT' for _ in range(self.num_inputs)]) + rows.append(type_row) + + title_row = ['DATAID', 'ASSIGNMENT'] + title_row.extend(self.string_names) + title_row.extend(self.group_names) + title_row.extend(self.target_names) + title_row.extend(self.input_names) + rows.append(title_row) + + data_rows = [] + for point in self.data_points: + data_row = [point.id, point.assignment] + data_row.extend(point.strings) + data_row.extend(point.groups) + data_row.extend(point.targets) + data_row.extend(point.inputs) + data_rows.append(data_row) + rows.extend(sorted(data_rows, key=lambda x: x[0])) + + with open(filename, 'w') as csv_file: + wr = writer(csv_file, quoting=QUOTE_ALL, lineterminator='\n') + for row in rows: + wr.writerow(row) + + logger.log('debug', 'DataFrame saved to {}'.format(filename), + call_loc='DF') + + +def save_results(results, dset, df, filename): + '''Saves results obtained from ecnet.Server.use_model() + + Args: + results (list): list of lists, where sublists are predicted data for + each data point + dset (str): 'learn', 'valid', 'train', 'test', None (all) + df (DataFrame): data_utils.DataFrame object used for results file + formatting + filename (str): path to save location for results + ''' + + if '.csv' not in filename: + filename += '.csv' + + rows = [] + type_row = ['DATAID', 'ASSIGNMENT'] + type_row.extend(['STRING' for _ in range(df.num_strings)]) + type_row.extend(['GROUP' for _ in range(df.num_groups)]) + type_row.extend(['TARGET' for _ in range(df.num_targets)]) + type_row.extend(['RESULT' for _ in range(len(results[0]))]) + rows.append(type_row) + + title_row = ['DATAID', 'ASSIGNMENT'] + title_row.extend(df.string_names) + title_row.extend(df.group_names) + title_row.extend(df.target_names) + title_row.append('Result') + rows.append(title_row) + + output_points = [] + if dset == 'train': + output_points.extend(df.learn_set) + output_points.extend(df.valid_set) + elif dset == 'learn': + output_points.extend(df.learn_set) + elif dset == 'valid': + output_points.extend(df.valid_set) + elif dset == 'test': + output_points.extend(df.test_set) + elif dset is None: + output_points.extend(df.learn_set) + output_points.extend(df.valid_set) + output_points.extend(df.test_set) + else: + raise ValueError('Unknown dset argument: {}'.format(dset)) + + data_rows = [] + for idx, point in enumerate(output_points): + data_row = [point.id, point.assignment] + data_row.extend(point.strings) + data_row.extend(point.groups) + data_row.extend(point.targets) + data_row.extend(results[idx]) + # if df.num_targets == 1: + # data_row.extend(r[idx][0] for r in results) + # else: + # data_row.extend(r[idx] for r in results) + data_rows.append(data_row) + rows.extend(sorted(data_rows, key=lambda x: x[0])) + + with open(filename, 'w') as csv_file: + wr = writer(csv_file, quoting=QUOTE_ALL, lineterminator='\n') + for row in rows: + wr.writerow(row) diff --git a/ecnet/error_utils.py b/ecnet/utils/error_utils.py similarity index 82% rename from ecnet/error_utils.py rename to ecnet/utils/error_utils.py index 7d3f8b2..202bfb2 100644 --- a/ecnet/error_utils.py +++ b/ecnet/utils/error_utils.py @@ -1,51 +1,51 @@ -#!/usr/bin/env python -# -*- coding: utf-8 -*- -# -# ecnet/error_utils.py -# v.2.1.1 -# Developed in 2019 by Travis Kessler -# -# Contains functions for error calculations -# - -# 3rd party imports -from numpy import absolute, asarray, float64, isinf, isnan, median,\ - nan_to_num, square, sqrt as nsqrt, sum as nsum - - -def calc_rmse(y_hat, y): - - return nsqrt((square(_get_diff(y_hat, y)).mean())) - - -def calc_mean_abs_error(y_hat, y): - - return absolute(_get_diff(y_hat, y)).mean() - - -def calc_med_abs_error(y_hat, y): - - return median(absolute(_get_diff(y_hat, y))) - - -def calc_r2(y_hat, y): - - try: - y_mean = y.mean() - except: - try: - y_form = [] - for i in range(len(y)): - y_form.append(y[i][0]) - y_mean = sum(y_form)/len(y_form) - except: - raise ValueError('Check input data format.') - - s_res = nsum(square(_get_diff(y_hat, y))) - s_tot = nsum(square(_get_diff(y, y_mean))) - return(1 - (s_res / s_tot)) - - -def _get_diff(y_hat, y): - - return asarray(y_hat, dtype=float64) - asarray(y, dtype=float64) +#!/usr/bin/env python +# -*- coding: utf-8 -*- +# +# ecnet/utils/error_utils.py +# v.3.0.0 +# Developed in 2019 by Travis Kessler +# +# Contains functions for error calculations +# + +# 3rd party imports +from numpy import absolute, asarray, float64, median, square, sqrt as nsqrt,\ + sum as nsum + + +def calc_rmse(y_hat, y): + + return nsqrt((square(_get_diff(y_hat, y)).mean())) + + +def calc_mean_abs_error(y_hat, y): + + return absolute(_get_diff(y_hat, y)).mean() + + +def calc_med_abs_error(y_hat, y): + + return median(absolute(_get_diff(y_hat, y))) + + +def calc_r2(y_hat, y): + + try: + y_mean = y.mean() + except: + try: + y_form = [] + for i in range(len(y)): + y_form.append(y[i][0]) + y_mean = sum(y_form)/len(y_form) + except: + raise ValueError('Check input data format.') + + s_res = nsum(square(_get_diff(y_hat, y))) + s_tot = nsum(square(_get_diff(y, y_mean))) + return(1 - (s_res / s_tot)) + + +def _get_diff(y_hat, y): + + return asarray(y_hat, dtype=float64) - asarray(y, dtype=float64) diff --git a/ecnet/utils/logging.py b/ecnet/utils/logging.py new file mode 100644 index 0000000..842bafd --- /dev/null +++ b/ecnet/utils/logging.py @@ -0,0 +1,13 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- +# +# ecnet/utils/logging.py +# v.3.0.0 +# Developed in 2019 by Travis Kessler +# +# Contains logger used by ECNet +# + +from colorlogging import ColorLogger + +logger = ColorLogger(stream_level='disable') diff --git a/ecnet/utils/server_utils.py b/ecnet/utils/server_utils.py new file mode 100644 index 0000000..220f78e --- /dev/null +++ b/ecnet/utils/server_utils.py @@ -0,0 +1,316 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- +# +# ecnet/utils/server_utils.py +# v.3.0.0 +# Developed in 2019 by Travis Kessler +# +# Contains functions used by ecnet.Server +# + +# Stdlib imports +from os import path +from pickle import dump as pdump, load as pload + +# 3rd party imports +from numpy import asarray +from yaml import dump, load + +# ECNet imports +from ecnet.utils.error_utils import calc_rmse, calc_mean_abs_error,\ + calc_med_abs_error, calc_r2 +from ecnet.models.mlp import MultilayerPerceptron + + +def default_config(): + '''Returns default NN architecture/learning parameters''' + + return { + 'epochs': 10000, + 'learning_rate': 0.001, + 'beta_1': 0.9, + 'beta_2': 0.999, + 'epsilon': 0.0000001, + 'decay': 0.0, + 'hidden_layers': [ + [32, 'relu'], + [32, 'relu'] + ], + 'output_activation': 'linear' + } + + +def get_candidate_path(prj, pool, candidate=None, model=False, p_best=False): + '''Get path to various states of model.h5 files + + Args: + prj (str): project name + pool (int): pool number + candidate (int): candidate number + model (bool): if True, appends `model.h5` to path + p_best (bool): if True, removes candidate folder from path + + Returns: + str: path + ''' + + if model: + return path.join( + prj, + 'pool_{}'.format(pool), + 'candidate_{}'.format(candidate), + 'model.h5' + ) + elif p_best: + return path.join( + prj, + 'pool_{}'.format(pool), + 'model.h5' + ) + else: + return path.join( + prj, + 'pool_{}'.format(pool), + 'candidate_{}'.format(candidate) + ) + + +def get_error(y_hat, y, fn): + '''Obtains specified error for supplied results/targets + + Args: + y_hat (numpy.array): predicted data + y (numpy.array): target data + fn (str): error function; `rmse`, `mean_abs_error`, `med_abs_error`, + `r2` + + Returns: + float: error + ''' + + if fn == 'rmse': + return calc_rmse(y_hat, y) + elif fn == 'r2': + return calc_r2(y_hat, y) + elif fn == 'mean_abs_error': + return calc_mean_abs_error(y_hat, y) + elif fn == 'med_abs_error': + return calc_med_abs_error(y_hat, y) + else: + raise ValueError('Unknown error function: {}'.format(fn)) + + +def get_x(sets, dset): + '''Obtains input values for specified data set + + Args: + sets (ecnet.utils.data_utils.PackagedData): all sets + dset (str): `learn`, `valid`, `train`, `test`, None (all sets) + + Returns: + numpy.array: input data for specified set + ''' + + if dset == 'test': + return sets.test_x + elif dset == 'valid': + return sets.valid_x + elif dset == 'learn': + return sets.learn_x + elif dset == 'train': + x_vals = [list(val) for val in sets.learn_x] + x_vals.extend([list(val) for val in sets.valid_x]) + return asarray(x_vals) + elif dset is None: + x_vals = [list(val) for val in sets.learn_x] + x_vals.extend([list(val) for val in sets.valid_x]) + x_vals.extend([list(val) for val in sets.test_x]) + return asarray(x_vals) + else: + raise ValueError('Unknown dset argument: {}'.format(dset)) + + +def get_y(sets, dset): + '''Obtains target values for specified data set + + Args: + sets (ecnet.utils.data_utils.PackagedData): all sets + dset (str): `learn`, `valid`, `train`, `test`, None (all sets) + + Returns: + numpy.array: target data for specified set + ''' + + if dset == 'test': + return sets.test_y + elif dset == 'valid': + return sets.valid_y + elif dset == 'learn': + return sets.learn_y + elif dset == 'train': + y_vals = [val for val in sets.learn_y] + y_vals.extend([val for val in sets.valid_y]) + return y_vals + elif dset is None: + y_vals = [val for val in sets.learn_y] + y_vals.extend([val for val in sets.valid_y]) + y_vals.extend([val for val in sets.test_y]) + return y_vals + else: + raise ValueError('Unknown dset argument: {}'.format(dset)) + + +def open_config(filename): + '''Returns contents of YML model configuration file + + Args: + filename (str): path to YML configuration file + + Returns: + dict: variable names and values + ''' + + with open(filename, 'r') as cf_file: + return load(cf_file) + + +def open_df(filename): + '''Opens pickled DataFrame object + + Args: + filename (str): path to pickled file + + Returns: + DataFrame: opened DataFrame + ''' + + with open(filename, 'rb') as data_file: + return pload(data_file) + + +def resave_df(old, new): + '''Resaves picked DataFrame to new location + + Args: + old (str): path to existing file + new (str): path to new file + ''' + + save_df(open_df(old), new) + + +def resave_model(old, new): + '''Resaves .h5 model file + + Args: + old (str): path to existing file + new (str): path to new file + ''' + + model = MultilayerPerceptron(filename=old) + model.load() + model.save(new) + + +def train_model(sets, vars, eval_set, eval_fn, retrain=False, + filename='model.h5', validate=True, save=True): + '''Trains neural network + + Args: + sets (ecnet.utils.data_utils.PackagedData): data sets + vars (dict): Server._vars variables + eval_set (str): set used to evaluate the model; `learn`, `valid`, + `train`, `test`, None (all sets) + eval_fn (str): error function to evaluate the model; `rmse`, + `mean_abs_error`, `med_abs_error` + retrain (bool): if True, opens model for additional training + filename (str): path to .h5 model file, loads from this if retraining + save (bool): if True, saves model to `filename` + + Returns: + float: error of evaluated set + ''' + + model = MultilayerPerceptron(filename=filename) + if retrain: + model.load() + else: + for idx, layer in enumerate(vars['hidden_layers']): + if idx == 0: + model.add_layer(layer[0], layer[1], len(sets.learn_x[0])) + else: + model.add_layer(layer[0], layer[1]) + model.add_layer(len(sets.learn_y[0]), vars['output_activation']) + if validate: + model.fit( + sets.learn_x, + sets.learn_y, + sets.valid_x, + sets.valid_y, + epochs=vars['epochs'], + lr=vars['learning_rate'], + beta_1=vars['beta_1'], + beta_2=vars['beta_2'], + epsilon=vars['epsilon'], + decay=vars['decay'] + ) + else: + model.fit( + sets.learn_x, + sets.learn_y, + epochs=vars['epochs'], + lr=vars['learning_rate'], + beta_1=vars['beta_1'], + beta_2=vars['beta_2'], + epsilon=vars['epsilon'], + decay=vars['decay'] + ) + if save: + model.save() + return get_error( + model.use(get_x(sets, eval_set)), + get_y(sets, eval_set), + eval_fn + ) + + +def save_config(vars, filename): + '''Saves model architecture/learning variables to YML file + + Args: + filename (str): path to save location + ''' + + with open(filename, 'w') as cf_file: + dump(vars, cf_file, default_flow_style=False, explicit_start=True) + cf_file.close() + + +def save_df(df, filename): + '''Saves DataFrame to pickled file + + Args: + filename (str): path to save location + ''' + + with open(filename, 'wb') as data_file: + pdump(df, data_file) + data_file.close() + + +def use_model(sets, dset, filename='model.h5'): + '''Uses existing model to predict data + + Args: + sets (ecnet.utils.data_utils.PackagedData): data sets + dset (str): set to predict for; `learn`, `valid`, `train`, `test`, + None (all sets) + filename (str): path to existing .h5 model file + + Returns: + numpy.array: predicted data + ''' + + model = MultilayerPerceptron(filename=filename) + model.load() + return model.use(get_x(sets, dset)) diff --git a/examples/README.md b/examples/README.md deleted file mode 100644 index 495b611..0000000 --- a/examples/README.md +++ /dev/null @@ -1,7 +0,0 @@ -# ECNet Examples - -### Here are brief descriptions of the example scripts/files: - - - **config.yml**: example ECNet configuration file - - **limit_input_parameter.py**: example script for reducing the input dimensionality of supplied database - - **tune_hyperparameters.py**: example script for tuning various neural network hyperparameters, such as learning rate diff --git a/examples/config.yml b/examples/config.yml deleted file mode 100644 index e4887a7..0000000 --- a/examples/config.yml +++ /dev/null @@ -1,12 +0,0 @@ ---- -learning_rate: 0.1 -keep_prob: 1.0 -hidden_layers: -- - 32 - - relu -- - 32 - - relu -input_activation: relu -output_activation: linear -train_epochs: 1000 -validation_max_epochs: 20000 diff --git a/examples/limit_input_parameters.py b/examples/limit_input_parameters.py deleted file mode 100644 index 43496b5..0000000 --- a/examples/limit_input_parameters.py +++ /dev/null @@ -1,26 +0,0 @@ -# Import the Server object -from ecnet import Server - -if __name__ == '__main__': - - # Create Server - sv = Server() - - # Import data (change 'my_data.csv' to your database name) - sv.import_data('my_data.csv') - - # Limit the input dimensionality to 15, save to 'my_data_limited.csv' - sv.limit_input_parameters( - 15, - output_filename='my_data_limited.csv' - ) - - # Use this line instead for limiting the input dimensionality using a - # genetic algorithm - sv.limit_input_parameters( - 15, - output_filename='my_data_limited_genetic.csv', - use_genetic=True, - population_size=50, - num_generations=20 - ) diff --git a/examples/tune_hyperparameters.py b/examples/tune_hyperparameters.py deleted file mode 100644 index 1908455..0000000 --- a/examples/tune_hyperparameters.py +++ /dev/null @@ -1,27 +0,0 @@ -# Import the Server object -from ecnet import Server - -if __name__ == '__main__': - - # Create Server - sv = Server() - - # Create ECNet project - sv.create_project('my_project') - - # Import data (change 'my_data.csv' to your database name) - sv.import_data('my_data.csv') - - # Tune neural network hyperparemters (learning rate, maximum - # training epochs during validation, number of neurons in - # each hidden layer) - hp = sv.tune_hyperparameters() - - # Print the tuned hyperparameters - print(hp) - - # Tuned hyperparameters are now ready to be used! - sv.train_model('shufflelv', validate=True) - - # Save ECNet project - sv.save_project() diff --git a/setup.py b/setup.py index 75648d5..82537df 100644 --- a/setup.py +++ b/setup.py @@ -2,7 +2,7 @@ setup( name='ecnet', - version='2.1.1', + version='3.0.0', description='UMass Lowell Energy and Combustion Research Laboratory Neural' ' Network Software', url='http://github.com/tjkessler/ecnet', @@ -14,11 +14,13 @@ packages=find_packages(), install_requires=[ 'colorlogging', + 'ditto-lib', 'ecabc', + 'keras', 'numpy', 'pubchempy', - 'pygenetics', 'pyyaml', + 'sklearn', 'tensorflow' ], package_data={ diff --git a/tests/cn_model_v4.0.prj b/tests/cn_model_v4.0.prj new file mode 100644 index 0000000..0394466 Binary files /dev/null and b/tests/cn_model_v4.0.prj differ diff --git a/tests/config.yml b/tests/config.yml index a208f37..18a756e 100644 --- a/tests/config.yml +++ b/tests/config.yml @@ -1,9 +1,13 @@ +--- +beta_1: 0.9 +beta_2: 0.999 +decay: 0.0 +epochs: 2000 +epsilon: 1.0e-07 hidden_layers: -- [4, relu] -- [4, relu] -input_activation: relu -keep_prob: 1.0 -learning_rate: 0.1 +- - 32 + - relu +- - 32 + - relu +learning_rate: 0.001 output_activation: linear -train_epochs: 50 -validation_max_epochs: 100 diff --git a/tests/cp_model_v1.5.prj b/tests/cp_model_v1.5.prj deleted file mode 100644 index d829ebe..0000000 Binary files a/tests/cp_model_v1.5.prj and /dev/null differ diff --git a/tests/test_create_db.py b/tests/test_create_db.py index 28bb2b2..3386efa 100644 --- a/tests/test_create_db.py +++ b/tests/test_create_db.py @@ -1,4 +1,4 @@ -from ecnet.tools import create_db +from ecnet.tools.database import create_db def from_names(): diff --git a/tests/test_hyperparam_tuning.py b/tests/test_hyperparam_tuning.py index 3d84d02..7652a5c 100644 --- a/tests/test_hyperparam_tuning.py +++ b/tests/test_hyperparam_tuning.py @@ -1,20 +1,24 @@ from ecnet import Server +from ecnet.utils.logging import logger -def tune(num_processes): +def tune(num_processes, shuffle=None, split=[0.7, 0.2, 0.1], validate=True, + eval_set=None, eval_fn='rmse'): - sv = Server(log_level='debug', num_processes=num_processes) - sv._logger.log('crit', 'TUNE HYPERPARAMS | processes: {}'.format( - num_processes - ), call_loc='UNIT TESTING') - sv.import_data('cn_model_v1.0.csv') - sv.tune_hyperparameters( - num_employers=10, - num_iterations=2 - ) + logger.stream_level = 'debug' + sv = Server(num_processes=num_processes) + sv.load_data('cn_model_v1.0.csv', random=True, split=split) + sv.tune_hyperparameters(2, 2, shuffle=shuffle, split=split, + validate=validate, eval_set=eval_set, + eval_fn=eval_fn) if __name__ == '__main__': tune(1) + tune(1, validate=False) tune(4) + tune(1, 'all') + tune(1, 'train') + tune(1, eval_set='test') + tune(1, eval_set='test', eval_fn='mean_abs_error') diff --git a/tests/test_input_limit.py b/tests/test_input_limit.py index a81f3f0..8e2e096 100644 --- a/tests/test_input_limit.py +++ b/tests/test_input_limit.py @@ -1,40 +1,16 @@ from ecnet import Server +from ecnet.utils.logging import logger -def limit_iterative(output_filename=None): +def limit(num_processes, output_filename=None): - sv = Server(log_level='debug') - sv._logger.log('crit', 'LIMIT ITER | output file: {}'.format( - output_filename - ), call_loc='UNIT TESTING') - sv.import_data('cn_model_v1.0.csv') - sv.limit_input_parameters( - 3, output_filename=output_filename - ) - - -def limit_genetic(num_processes, shuffle=False, output_filename=None): - - sv = Server(log_level='debug', num_processes=num_processes) - sv._logger.log( - 'crit', - 'LIMIT GEN | Processes: {} | shuffle: {} | output file: {}'.format( - num_processes, shuffle, output_filename - ), call_loc='UNIT TESTING' - ) - sv.import_data('cn_model_v1.0.csv') - sv.limit_input_parameters( - 3, - use_genetic=True, - population_size=3, - num_generations=2, - shuffle=shuffle, - output_filename=output_filename - ) + logger.stream_level = 'info' + sv = Server(num_processes=num_processes) + sv.load_data('cn_model_v1.0.csv') + sv.limit_inputs(3, output_filename=output_filename) if __name__ == '__main__': - limit_iterative() - limit_genetic(1) - limit_genetic(4, shuffle=True, output_filename='limited_inputs.csv') + limit(1) + limit(4, output_filename='limited_inputs.csv') diff --git a/tests/test_logging.py b/tests/test_logging.py index 40fe474..d5373b5 100644 --- a/tests/test_logging.py +++ b/tests/test_logging.py @@ -1,52 +1,34 @@ from ecnet import Server +from ecnet.utils.logging import logger -def test_init(log_level, log_dir): - - sv = Server(log_dir=log_dir, log_level=log_level) - sv._logger.log( - 'crit', - 'LOGGING INIT | log_level: {} | log_dir: {}'.format( - log_level, log_dir - ), - call_loc='UNIT TESTING' - ) - sv._logger.log('debug', 'Debug') - sv._logger.log('info', 'Info') - sv._logger.log('warn', 'Warning') - sv._logger.log('error', 'Error') - sv._logger.log('crit', 'Critical') - - -def test_set(log_level, log_dir): - - sv = Server() - sv._logger.log( - 'crit', - 'LOGGING SET | log_level: {} | log_dir: {}'.format( - log_level, log_dir - ), - call_loc='UNIT TESTING' - ) - sv._logger.log('debug', 'Debug') - sv._logger.log('info', 'Info') - sv._logger.log('warn', 'Warning') - sv._logger.log('error', 'Error') - sv._logger.log('crit', 'Critical') - sv.log_level = log_level - sv.log_dir = log_dir - sv._logger.log('debug', 'Debug') - sv._logger.log('info', 'Info') - sv._logger.log('warn', 'Warning') - sv._logger.log('error', 'Error') - sv._logger.log('crit', 'Critical') +def stream_logging(s_level): + + logger.stream_level = s_level + logger.log('debug', 'Debug message') + logger.log('info', 'Info message') + logger.log('warn', 'Warning message') + logger.log('error', 'Error message') + logger.log('crit', 'Critical message') + + +def file_logging(f_level, log_dir='logs'): + + logger.file_level = f_level + logger.stream_level = f_level + logger.log_dir = log_dir + logger.log('debug', 'Debug message') + logger.log('info', 'Info message') + logger.log('warn', 'Warning message') + logger.log('error', 'Error message') + logger.log('crit', 'Critical message') if __name__ == '__main__': - levels = ['debug', 'info', 'warn', 'error', 'crit'] - dirs = [None, './log_test/'] + levels = ['debug', 'info', 'warn', 'error', 'crit', 'disable'] + for l in levels: + stream_logging(l) for l in levels: - for d in dirs: - test_init(l, d) - test_set(l, d) + file_logging(l) + file_logging('debug', 'new_logs') diff --git a/tests/test_predict_with_prj.py b/tests/test_predict_with_prj.py index a60cc4d..089220e 100644 --- a/tests/test_predict_with_prj.py +++ b/tests/test_predict_with_prj.py @@ -1,16 +1,16 @@ -from ecnet.tools import predict_with_prj +from ecnet.tools.project import predict -def predict(): +def prj_predict(): - predict_with_prj( + predict( 'mols_smiles.txt', - '_test_results.csv', - 'cp_model_v1.5.prj', + 'cn_test_results.csv', + 'cn_model_v4.0.prj', form='smiles' ) if __name__ == '__main__': - predict() + prj_predict() diff --git a/tests/test_remove_outliers.py b/tests/test_remove_outliers.py new file mode 100644 index 0000000..9210adc --- /dev/null +++ b/tests/test_remove_outliers.py @@ -0,0 +1,15 @@ +from ecnet import Server +from ecnet.utils.logging import logger + + +def main(): + + logger.stream_level = 'debug' + sv = Server() + sv.load_data('cn_model_v1.0.csv') + sv.remove_outliers(output_filename='cn_no_outliers.csv') + + +if __name__ == '__main__': + + main() diff --git a/tests/test_training.py b/tests/test_training.py index 14e3081..665b2d8 100644 --- a/tests/test_training.py +++ b/tests/test_training.py @@ -1,58 +1,55 @@ from ecnet import Server +from ecnet.utils.logging import logger def train(validate, dset=None): - sv = Server(log_level='debug') - sv._logger.log('crit', 'NO PROJECT | validate: {} | dset: {}'.format( - validate, dset - ), call_loc='UNIT TESTING') - sv.import_data('cn_model_v1.0.csv') - sv.train_model(validate=validate) - sv.use_model() - sv.calc_error('rmse', 'med_abs_error', 'mean_abs_error', 'r2') - - -def train_project(validate, shuffle, num_processes, dset, - output_filename=None): - - sv = Server(num_processes=num_processes, log_level='debug') - sv._logger.log( - 'crit', - 'PROJECT | validate: {} | shuffle: {} | processes: {} | dset: {} | file: {}' - .format( - validate, shuffle, num_processes, dset, output_filename - ), call_loc='UNIT TESTING' - ) - sv.import_data('cn_model_v1.0.csv') + sv = Server() + sv.load_data('cn_model_v1.0.csv') + sv.train(validate=validate, selection_set=dset) + sv.use(dset=dset) + sv.errors('rmse', 'med_abs_error', 'mean_abs_error', 'r2', dset=dset) + + +def train_project(validate, shuffle, split=[0.7, 0.2, 0.1], num_processes=1, + dset=None, sel_fn='rmse', output_filename=None): + + sv = Server(num_processes=num_processes) + sv.load_data('cn_model_v1.0.csv') sv.create_project( - 'test_training_{}-{}-{}-{}'.format( - validate, shuffle, num_processes, output_filename - ), - num_builds=1, - num_nodes=5, - num_candidates=10 + '_training_test', + num_pools=2, + num_candidates=2 ) - sv.train_model(validate=validate, shuffle=shuffle) - sv.select_best(dset=dset) - sv.use_model(dset=dset, output_filename=output_filename) - sv.calc_error('rmse', 'med_abs_error', 'mean_abs_error', 'r2') - sv.save_project(clean_up=True) + sv.train(shuffle=shuffle, split=split, selection_set=dset, + selection_fn=sel_fn, validate=validate) + sv.use(dset=dset, output_filename=output_filename) + sv.errors('rmse', 'med_abs_error', 'mean_abs_error', 'r2') + sv.save_project() + + +def retrain(): + + sv = Server(prj_file='_training_test.prj') + sv.load_data('cn_model_v1.0.csv') + sv.train(retrain=True) + sv.save_project(del_candidates=True) if __name__ == '__main__': + logger.stream_level = 'debug' train(False) train(True) train(True, dset='learn') train(True, dset='valid') train(True, dset='train') train(True, dset='test') - train_project(False, None, 1, 'test') - train_project(True, 'train', 1, 'learn') - train_project(True, 'all', 1, 'valid') - train_project(True, 'train', 1, 'train') - train_project(True, 'train', 1, 'test') - train_project(True, 'train', 1, None) - train_project(True, 'train', 4, 'test') - train_project(True, 'train', 4, 'test', output_filename='test_results.csv') + train_project(False, None, None, 1, None) + train_project(True, 'all') + train_project(True, 'all', num_processes=4) + train_project(True, 'train', dset='test', + output_filename='_test_train_res.csv') + train_project(True, 'train', dset='test', sel_fn='mean_abs_error') + train_project(True, 'train', dset='test', sel_fn='med_abs_error') + retrain() diff --git a/tests/test_use_project.py b/tests/test_use_project.py index 9f0b65d..9d01a92 100644 --- a/tests/test_use_project.py +++ b/tests/test_use_project.py @@ -1,39 +1,29 @@ from ecnet import Server +from ecnet.utils.logging import logger def create_project(): - sv = Server(log_level='debug') - sv._logger.log( - 'crit', - 'CREATING PROJECT', - call_loc='UNIT TESTING' - ) - sv.import_data('cn_model_v1.0.csv') + sv = Server() + sv.load_data('cn_model_v1.0.csv') sv.create_project( 'use_project', - num_builds=1, - num_nodes=2, - num_candidates=3 + num_pools=2, + num_candidates=2 ) - sv.train_model() - sv.select_best() - sv.save_project(clean_up=True) + sv.train() + sv.save_project() def use_project(): - sv = Server(project_file='use_project.prj') - sv._logger.log( - 'crit', - 'USING PROJECT', - call_loc='UNIT TESTING' - ) - sv.use_model('train', output_filename='use_project_train.csv') - sv.use_model('test', output_filename='use_project_test.csv') + sv = Server(prj_file='use_project.prj') + sv.use('train', output_filename='use_project_train.csv') + sv.use('test', output_filename='use_project_test.csv') if __name__ == '__main__': + logger.stream_level = 'info' create_project() use_project()