diff --git a/.github/workflows/deploy.yml b/.github/workflows/deploy.yml index 12130de..6425cdb 100644 --- a/.github/workflows/deploy.yml +++ b/.github/workflows/deploy.yml @@ -1,61 +1,48 @@ -name: deploy-book +# This file was created automatically with `jupyter-book init --gh-pages` 🪄 💚 +# Ensure your GitHub Pages settings for this repository are set to deploy with **GitHub Actions**. -# Run this when the master or main branch changes +name: Jupyter Book (via myst) GitHub Pages Deploy on: push: - branches: - - master - - main - # If your git repository has the Jupyter Book within some-subfolder next to - # unrelated files, you can make this run only if a file within that specific - # folder has been modified. - # - # paths: - # - some-subfolder/** - -# This job installs dependencies, builds the book, and pushes it to `gh-pages` + # Runs on pushes targeting the default branch + branches: [main] +env: + # `BASE_URL` determines, relative to the root of the domain, the URL that your site is served from. + # E.g., if your site lives at `https://mydomain.org/myproject`, set `BASE_URL=/myproject`. + # If, instead, your site lives at the root of the domain, at `https://mydomain.org`, set `BASE_URL=''`. + BASE_URL: '' # Not required for 'm-rivera.github.io' domain. Other repos will need to set this! + +# Sets permissions of the GITHUB_TOKEN to allow deployment to GitHub Pages +permissions: + contents: read + pages: write + id-token: write +# Allow only one concurrent deployment, skipping runs queued between the run in-progress and latest queued. +# However, do NOT cancel in-progress runs as we want to allow these production deployments to complete. +concurrency: + group: 'pages' + cancel-in-progress: false jobs: - deploy-book: + deploy: + environment: + name: github-pages + url: ${{ steps.deployment.outputs.page_url }} runs-on: ubuntu-latest - permissions: - pages: write - id-token: write steps: - - uses: actions/checkout@v5 - - # Install dependencies - - name: Set up Python 3.11 - uses: actions/setup-python@v4 - with: - python-version: 3.11 - - - name: Install dependencies - run: | - pip install -r requirements.txt - - # (optional) Cache your executed notebooks between runs - # if you have config: - # execute: - # execute_notebooks: cache - - name: cache executed notebooks - uses: actions/cache@v4 - with: - path: _build/.jupyter_cache - key: jupyter-book-cache-${{ hashFiles('requirements.txt') }} - - # Build the book - - name: Build the book - run: | - ls - jupyter-book build . - - # Upload the book's HTML as an artifact - - name: Upload artifact - uses: actions/upload-pages-artifact@v4 - with: - path: "_build/html" - - # Deploy the book's HTML to GitHub Pages - - name: Deploy to GitHub Pages - id: deployment - uses: actions/deploy-pages@v4 + - uses: actions/checkout@v4 + - name: Setup Pages + uses: actions/configure-pages@v3 + - uses: actions/setup-node@v4 + with: + node-version: 18.x + - name: Install Jupyter Book (via myst) + run: npm install -g jupyter-book + - name: Build HTML Assets + run: jupyter-book build --html + - name: Upload artifact + uses: actions/upload-pages-artifact@v3 + with: + path: './_build/html' + - name: Deploy to GitHub Pages + id: deployment + uses: actions/deploy-pages@v4 diff --git a/_config.yml b/_config.yml deleted file mode 100644 index 7b984a5..0000000 --- a/_config.yml +++ /dev/null @@ -1,48 +0,0 @@ -# Book settings -# Learn more at https://jupyterbook.org/customize/config.html - -title: Python in Chemistry -author: The Python in Chemistry Community -# logo: ./logo/logo.png - -# Force re-execution of notebooks on each build. -# See https://jupyterbook.org/content/execute.html - -only_build_toc_files: true -execute: - execute_notebooks: force - # allow_errors: true - -# Define the name of the latex output file for PDF builds -latex: - latex_documents: - targetname: book.tex - -# Add a bibtex file so that we can create citations -bibtex_bibfiles: - - references.bib - -# Information about where the book exists on the web -repository: - url: https://pythoninchemistry.org # Online location of your book - path_to_book: docs # Optional path to your book, relative to the repository root - branch: master # Which branch of the repository should be used when creating links (optional) - -# Add GitHub buttons to your book -# See https://jupyterbook.org/customize/config.html#add-a-link-to-your-repository -html: - favicon: ./logo/favicon.ico - use_issues_button: true - use_repository_button: true - -sphinx: - config: - mathjax_path: https://cdn.jsdelivr.net/npm/mathjax@3/es5/tex-mml-chtml.js - mathjax3_config: - TeX: - packages: - - cancel - html_theme_options: - logo: - image_light: ./logo/logo-light.png - image_dark: ./logo/logo-dark.png diff --git a/_toc.yml b/_toc.yml deleted file mode 100644 index 05c5c89..0000000 --- a/_toc.yml +++ /dev/null @@ -1,26 +0,0 @@ -# Table of contents -# Learn more at https://jupyterbook.org/customize/toc.html - -format: jb-book -root: intro -parts: - - caption: Python Lessons - chapters: - - file: lessons/basics.md - sections: - - file: lessons/basics/write_run_python.md - - file: lessons/basics/notebook.md - - caption: Teaching Python in Chemistry Meeting Blogs - chapters: - - file: 2026-meeting - - file: 2025-meeting - - file: state-of-teaching - - file: resources - - caption: Community Documentation - chapters: - - file: community-docs/code-of-conduct - - file: community-docs/contributing - - caption: Educational Resources - chapters: - - file: educational-resources/linked-resources - - file: educational-resources/contributing diff --git a/lessons/basics.md b/lessons/basics.md deleted file mode 100644 index 80aa04f..0000000 --- a/lessons/basics.md +++ /dev/null @@ -1,3 +0,0 @@ -# Python Basics - -Here, you will find some basic lessons in Python programming. diff --git a/lessons/basics/code_cell.png b/lessons/basics/code_cell.png deleted file mode 100755 index d5c65d5..0000000 Binary files a/lessons/basics/code_cell.png and /dev/null differ diff --git a/lessons/basics/example_notebook.ipynb b/lessons/basics/example_notebook.ipynb deleted file mode 100755 index ac7c44a..0000000 --- a/lessons/basics/example_notebook.ipynb +++ /dev/null @@ -1,68 +0,0 @@ -{ - "cells": [ - { - "cell_type": "markdown", - "id": "0c977540", - "metadata": {}, - "source": [ - "# Example Notebook\n", - "This is as a Jupyter Notebook. Notebooks are separated into cells.\n", - "\n", - "This is a Markdown cell, which means I can write formatted.\n", - "\n", - "You write *italics like this*, **bold like this**, and `monospace like this`,\n", - "which is usually done to display code.\n", - "- Lists\n", - "- Like\n", - "- This\n", - "\n", - "1. Or\n", - "2. With\n", - "3. Numbers\n", - "\n", - "[Hyperlinks are like this](https://www.wikipedia.org/) and maths\n", - "like this $\\hat{H}\\Psi = E\\Psi$." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "2a388f47", - "metadata": {}, - "outputs": [], - "source": [ - "# This is a Code cell, so you can write Python code\n", - "print(753+247)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "id": "5a385bd8-ca7c-49f7-b218-6301fe335a1a", - "metadata": {}, - "outputs": [], - "source": [] - } - ], - "metadata": { - "kernelspec": { - "display_name": "Python 3 (ipykernel)", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.9.12" - } - }, - "nbformat": 4, - "nbformat_minor": 5 -} diff --git a/lessons/basics/example_notebook.png b/lessons/basics/example_notebook.png deleted file mode 100755 index 3e7da16..0000000 Binary files a/lessons/basics/example_notebook.png and /dev/null differ diff --git a/lessons/basics/example_notebook.zip b/lessons/basics/example_notebook.zip deleted file mode 100644 index 0b01556..0000000 Binary files a/lessons/basics/example_notebook.zip and /dev/null differ diff --git a/lessons/basics/hello_world.png b/lessons/basics/hello_world.png deleted file mode 100755 index ba6ad8c..0000000 Binary files a/lessons/basics/hello_world.png and /dev/null differ diff --git a/lessons/basics/jupyterlab.png b/lessons/basics/jupyterlab.png deleted file mode 100755 index 59531ab..0000000 Binary files a/lessons/basics/jupyterlab.png and /dev/null differ diff --git a/lessons/basics/markdown_button.png b/lessons/basics/markdown_button.png deleted file mode 100755 index b000dd8..0000000 Binary files a/lessons/basics/markdown_button.png and /dev/null differ diff --git a/lessons/basics/navigator_jupyterlab.png b/lessons/basics/navigator_jupyterlab.png deleted file mode 100755 index 8a0b0f2..0000000 Binary files a/lessons/basics/navigator_jupyterlab.png and /dev/null differ diff --git a/lessons/basics/navigator_spyder.png b/lessons/basics/navigator_spyder.png deleted file mode 100755 index 1b4c2d4..0000000 Binary files a/lessons/basics/navigator_spyder.png and /dev/null differ diff --git a/lessons/basics/notebook.md b/lessons/basics/notebook.md deleted file mode 100755 index 9ae96e5..0000000 --- a/lessons/basics/notebook.md +++ /dev/null @@ -1,67 +0,0 @@ -# Opening and Using a Jupyter Notebook -## Prerequisites -None. -## What is a Jupyter Notebook? -Some Python code is accompanied by text and images. This kind of code is stored in a file format called a _Jupyter Notebook_. You can recognise a Jupyter Notebook because the file name ends in `.ipynb`. -## How to open a Jupyter Notebook -If you don't already have a Jupyter Notebook file, you can download [this one](./example_notebook.zip). -## Instructions -### Install Anaconda -Anaconda is a bundle of programs which can run and edit Python code. Check whether your computer has the program _Anaconda Navigator_. If not, **download Anaconda [here](https://www.anaconda.com/download/success).** If you are not sure which installer to download, choose the one from your operating system (Windows, Mac, or Linux), and select "Graphical Installer" if possible. - -Once it is downloaded, **open the installer and follow the instructions**. - -### Open JupyterLab -**Search for the program _Anaconda Navigator_ and open it**. After a few seconds, you should see a window like this appear: - -![Window showing six logos for different programs. A red arrow points to the "Launch" button below the top right logo.](navigator_jupyterlab.png) - -**Press the "Launch" under JupyterLab.** This will open a tab on your default web browser which should look like this: - -![Window showing a folder navigation menu on the left and a Python 3 logo on the right.](jupyterlab.png) - -Look at the address bar at the top of your browser. It should read `localhost` followed by some numbers. This means that you are not actually accessing the internet, despite being on a web browser. The page is generated locally by your computer, so you don't need an internet connection to work on your Jupyter Notebook. - -**In the sidebar on the left, search through your folders for your `.ipynb` file and double-click on it.** If you just downloaded this file, it might be in your _Downloads_ folder. Your screen should now show this: - -![Screenshot of a Jupyter Notebook.](example_notebook.png) - -You have just opened the Jupyter Notebook. - -## How to use a Jupyter Notebook -Jupyter Notebooks are split into horizontal segments called _cells_. You can see which cell is selected because it has a vertical blue bar on the left of it, as you can see in the screenshot above. If you click on another part of the notebook, you will select another cell. - -There are two important kinds of cells: _Markdown_ and _Code_. - -You can tell what kind a cell is by looking at the top ribbon: - -![Top bar of the Jupyter Notebook with the word "Markdown" circled in red.](top_bar.png) - -### Markdown cells -Markdown cells can contain formatted text and images. To change this content, **double-click on the cell**. This will show you the unformatted text, which has been written using a language called "Markdown": - -![A box of raw Markdown text.](raw_markdown.png) - -To make the text appear formatted again, make sure that the cell is selected, and **click on the "Run" button in the top ribbon** (Shortcut: Shift + Enter): - -![Top bar of the Jupyter Notebook with the "run" triangle circled in red.](run_button.png) - -### Code cells -Code cells contain programming code; in this case—Python. **Select the code cell, and run it, just like you ran the Markdown cell.** The result should look like this: - -![Code cell showing "print(753+247)", and below, the result: 1000.](code_cell.png) - -Observe how the output of the Python code (the number 1000) is printed below the cell. Additionally, a new empty code cell was created below, to let you continue writing code. - -## Advice -Jupyter Notebooks are very good if you want someone else to use your code and your text in the same place. They also have a lot of options for being hosted online. Good uses for a Jupyter Notebook could be: -- A tutorial where you want to mix written instructions with runnable code. -- A data science report, where you generate figures along with the explanation for the origin of the data. -- A programme where you want the user to modify the source code, but they can't run Python on their own computer. - -You should avoid using a notebook in these situations: -- You care about reproducibility: Notebook cells can be run in any order, and also deleted after running. All of this is information hidden from the user which could affect the results of the program. -- You are conducting a long-term project: Notebooks are not written in plain text (i.e. they don't look readable when opened in a notepad). Therefore, if you have multiple versions of one project, it's very hard to find exactly what the differences between versions are. In contrast, for plain text files, there are automatic tools for this. -- Your user doesn't need to see the source code: Notebooks always show you the original Python code which they are running. Usually, the user would prefer not to read this text before running a program because it is slow and pointless. - -If you find yourself in any of these situations, you should prefer to write your code in a Python file, which is a plain text file ending in `.py`. diff --git a/lessons/basics/output.png b/lessons/basics/output.png deleted file mode 100755 index f9656a9..0000000 Binary files a/lessons/basics/output.png and /dev/null differ diff --git a/lessons/basics/raw_markdown.png b/lessons/basics/raw_markdown.png deleted file mode 100755 index 1c576fe..0000000 Binary files a/lessons/basics/raw_markdown.png and /dev/null differ diff --git a/lessons/basics/run.png b/lessons/basics/run.png deleted file mode 100755 index e168641..0000000 Binary files a/lessons/basics/run.png and /dev/null differ diff --git a/lessons/basics/run_button.png b/lessons/basics/run_button.png deleted file mode 100755 index 1e07429..0000000 Binary files a/lessons/basics/run_button.png and /dev/null differ diff --git a/lessons/basics/save.png b/lessons/basics/save.png deleted file mode 100755 index 3896813..0000000 Binary files a/lessons/basics/save.png and /dev/null differ diff --git a/lessons/basics/spyder_clean.png b/lessons/basics/spyder_clean.png deleted file mode 100755 index f38fa22..0000000 Binary files a/lessons/basics/spyder_clean.png and /dev/null differ diff --git a/lessons/basics/top_bar.png b/lessons/basics/top_bar.png deleted file mode 100755 index 42bd930..0000000 Binary files a/lessons/basics/top_bar.png and /dev/null differ diff --git a/lessons/basics/water.png b/lessons/basics/water.png deleted file mode 100644 index c2bd4eb..0000000 Binary files a/lessons/basics/water.png and /dev/null differ diff --git a/lessons/basics/write_run_python.md b/lessons/basics/write_run_python.md deleted file mode 100755 index ac3fe47..0000000 --- a/lessons/basics/write_run_python.md +++ /dev/null @@ -1,56 +0,0 @@ -# Writing and Running a Python Program -## Prerequisites -None. -## What is a Python Program? -Python programs are sets of instructions that a computer can follow, written in a programming language called _Python_. - -The Python programming language can be written on many platforms. The most common one is called a _Python program file_. This is a single plain text file ending with `.py`. You may also see them referred to as _scripts_ or _source code_. Once a Python program file is written, the user can ask the computer to follow the instructions within. This is called _running_ or _executing_ the program. - -You can write such a file in any plain text editor (e.g. Notepad or TextEdit), but it is helpful to use an editor that can write and run your code in one same place. These are called _code editors_, or if they have more features, they are called an _Integrated Development Environment_ (IDE). For this lesson, we will use an IDE called _Spyder_. -# Instructions -## Install Anaconda -Anaconda is a bundle of programs which can run and edit Python code. Check whether your computer has the program _Anaconda Navigator_. If not, **download Anaconda [here](https://www.anaconda.com/download/success).** If you are not sure which installer to download, choose the one from your operating system (Windows, Mac, or Linux), and select "Graphical Installer" if possible. - -Once it is downloaded, **open the installer and follow the instructions**. - -## Open Spyder -**Search for the program _Anaconda Navigator_ and open it**. After a few seconds, you should see a window like this appear: - -![Window showing six logos for different programs. A red arrow points to the "Launch" button below the Spyder logo.](navigator_spyder.png) - -Scroll until you find the right button and **press the "Launch" under Spyder.** This will open window that should look this: - -![Window titled "Spyder" separated into three panes and with a top ribbon with many options. There are three labels: A, B, and C, which respectively point to the large pane on the left, the play button on the top ribbon, and the bottom-right pane.](spyder_clean.png) - -You may first see a pop-up suggesting to update Spyder. If so, click OK. - -## Write a Python program -The left-hand pane is where you can write your program. **On line 8, paste the following text**: -```print("Hello, world!")``` - -It should look like this: - -![Block of code with the line print("Hello, world!") written at the bottom.](hello_world.png) - -This one-line program tells the computer to repeat the words "Hello, world!" to us in writing. - -Next, **save the program by pressing the "Save" button in the top ribbon** (Shortcut: Ctrl + S): - -![Top ribbon with the save button circled in red.](save.png) -## Run a Python program -To run the program, **press the "Play" button in the top ribbon** (Shortcut: F5): - -![Top ribbon with the play button circled in red.](run.png) - -Anything that the computer writes as a result of the program is called an _output_. Read your output in the bottom-right pane: - -![Pane of text showing the words "Hello, world!" circled in red.](output.png) - -# Advice -You should now be in a position to write Python programs, or open pre-existing ones using File-> Open (Shortcut: Ctrl+O) on Spyder. There are many other Python code editors that work very similarly, such as _Visual Studio Code_ or _PyCharm_. - -Some Python code does not come in Python program files. The most popular alternative is the Jupyter Notebook, which Spyder is unable to open. - -Some complex programming projects might involve multiple `.py` files which make reference to each other. In such cases, you may need those several files saved in the same folder for the program to run. - -It is also possible to run Python programs without opening their source code, but the way to do this depends heavily on the kind of program it is and the computer it is running on. \ No newline at end of file diff --git a/lessons/control_flow/for_loops.md b/lessons/control_flow/for_loops.md new file mode 100644 index 0000000..1a9319c --- /dev/null +++ b/lessons/control_flow/for_loops.md @@ -0,0 +1,387 @@ +# For loops +## Learning outcomes + +* Write pieces of code that run multiple times (loops). +* End loops in a predictable way. +* Make predictable changes to each iteration of the code. + +## Prerequisites + +- [First steps](/first_steps/landing.md) +- [Variables](/variables/landing.md) +- [If statements](/control_flow/if_statements.md) + +## For loop over a list +### Basic syntax + +When programming, we may want to repeat the same (or almost the same) operation hundreds of times. Instead of writing hundreds of line of code, our preferred solution in Python is the `for` loop. + +We will start with the most common scenario: you have a list of values and want to act on each element of the list. + +Just like with ``if`` statements, ``for`` loops require specific syntax: + +```Python +for discrete_variable in list_of_values: + some action +``` + +- `for` indicates that we will begin a loop. +- `discrete_variable` is a new variable we are defining, which will adopt each element of the list one by one. At every repetition of the loop, it will change its value to the new element. The technical term for these stand-in variables is a *discrete variable*. +- `in list_of_values` indicates that we want to repeat the action in the loop once per item in the list `list_of_values`. +- `:` signals the beginning of the loop. +- `some action` is to be replaced by whatever action you want to repeat. It can take multiple lines but they all have to be indented. When the code is no longer indented, the loop is over. + +Here is an example: + +```Python +molecules = ["H2", "H2O", "CH4"] + +for mol in molecules: + print(mol) +``` + +Run the code and make sure you understand each line. The most exotic feature is the discrete variable `mol`. Notice that we can use `mol` within the `for` loop for printing, even though we never defined it in the usual way (`mol = "H2"`). This is because it is defined within the opening line of the loop. + +Try adding or removing elements in `molecules` and see what happens. + +````{admonition} Task +Complete the following code so that each element of the list is printed within an f-string. + +```Python +atomic_masses = [1.008, 4.003, 7.0] + +print("These are the first atomic masses of the periodic table:") + +for -- in --: + print(f"Mass: {--} u") + +``` +```` + +
Solution + +```Python +atomic_masses = [1.008, 4.003, 7.0] + +print("These are the first atomic masses of the periodic table:") + +for atomic_mass in atomic_masses: + print(f"Mass: {atomic_mass} u") + +``` +Here, `atomic_masses` is the list, so must appear after `in`. The discrete variable `atomic_mass` could be named anything, but it needs to be the same name used within the loop. Even though the discrete variable is only going to be used within this loop, it's still good practice to give it a descriptive name. +
+ +### Multi-line for loops + +We can do more than just printing inside a `for` loop. All of the Python we have learned so far applies. What follows is a typical piece of Python code (a.k.a. a *programming pattern*) for generating new lists. Here, we know some pressures in mmHg and want to turn them all into bar. + +```Python +# a list of known pressures in mmHg +pressures_mmHg = [2945.01, 1671.43, 908.56, 625.3] + +# an empty list which we want to fill up with the unknown pressures in bar +pressures_bar = [] + +# loop over the pressures in mmHg +for pressure_mmHg in pressures_mmHg: + # calculate the pressure in bar + new_pressure_bar = pressure_mmHg / 750.06 + + # as a sanity check, print the new value + print(new_pressure_bar) + + # append the new presure to our target list + pressures_bar.append(new_pressure_bar) + +# outside of the loop, we check the result +print(pressures_bar) +``` + +In a final version of the code, we would remove the sanity check. Look at the output and make sure that you can match up each printed line to a print statement in the code. Note how the indented print statement is used multiple times while the unindented one happens only once. + +```{admonition} Task +Write a `for` loop which prints the square of each number from 1 to 4. +``` + +
Solution + +```Python +numbers = [1, 2, 3, 4] + +for number in numbers: + print(number**2) + +``` +Again, `number` could be named anything as long as we use that name correctly later in the `for` loop. In many cases, you will find discrete variables named `i` or `j`, inspired by indices of mathematical equations. Try to resort to this only if the meaning of the variable is so abstract that giving it a non-mathematical name would be confusing. +
+ +### For loops and if statements + +We can use our knowledge from the last lesson to combine `if` and `for`. Look at this example which picks out molecular formulas containing carbon: + +```Python +molecules = ["N2", "H2", "CH3OH", "H2O", "CH4"] + +# loop over all molecules +for mol in molecules: + print(f"Checking molecule: {mol}...") + if "C" in mol: + print(f"{mol} contains carbon!") + print(f"Finished checking molecule: {mol}.") + +``` + +The most striking feature of this code is the indentation. Notice how, to insert an `if` block, we had to indent a line twice. This ensures that it is within the `if` statement, which itself is contained within the `for` loop (since the `if` line is indented once). + +We say that the `if` statement is *nested* within the `for` loop. We can nest however many expressions we need, which unlocks the huge algorithmic power of programming. Using indentation for nesting is unique to Python and can be hard to get your head around, so try adding some `print()` statements to the code above at different levels of indentation to verify that you understand how everything works. + +```{admonition} Task +Modify the example above to generate a list of molecules containing carbon by using `append()` inside the `for` loop. +``` + +
Solution + +```Python +molecules = ["N2", "H2", "CH3OH", "H2O", "CH4"] +# make an empty list +organic_molecules = [] + +# loop over all molecules +for mol in molecules: + print(f"Checking molecule: {mol}...") + if "C" in mol: + print(f"{mol} contains carbon!"") + organic_molecules.append(mol) + print(f"Finished checking molecule: {mol}.") + +print("The molecules containing carbon are:") +print(organic molecules) +``` +You only need to define an empty list before the `for` loop, and then append `mol` inside. The difficulty is to place the `append()` call at the right indentation so that it happens within the `for` loop (first indentation) and only if the condition is fulfilled (second indentation). +
+ +### Breaking and continuing loops +You may sometimes want to stop a loop given a condition. This typically happens if you are iterating over a long list and obtain the result you want before the end. In this scenario, we can use the keyword `break`. + +```Python +molecules = ["H2O", "HCN", "CO2", "NH3", "CH3"] + +for formula in molecules: + if formula == "CO2": + break + print(formula) +``` +You should see that only the two first formulas are printed. The order of operation of the code is as follows: +1. The loop is initiated and `formula` becomes `"H2O"`. +2. The `if` condition is not fulfilled, so the `break` line is skipped. +3. `formula` is printed. +4. `formula` becomes `"HCN"` and the same loop repeats. +5. `formula` becomes `"CO2"`. +6. The `if` condition is fulfilled, so we proceed to the double-indented code. +7. `break` is encountered, and the whole `for` loop stops. + +Modify the `molecules` list and ensure that what is printed matches your understanding of `break`. + +A similar keyword is `continue`, doesn't end the loop but stops the current iteration and skips to the next one: +```Python +molecules = ["H2O", "HCN", "CO2", "NH3", "CH3"] + +for formula in molecules: + if formula == "CO2": + continue + print(formula) +``` +Try to follow the order of operation of this piece of code just as we did for `break` above. + +## For loops over multiple lists +### Nested loops +Just as we can place an `if` statement inside a `for` loop, we can also place a `for` loop inside another. Let's say we want to calcualte the left-hand-side of the ideal gas equation $pV$ for a range of pressures $p$ and volumes $V$. + +```Python +# define the ranges of pressure and volume +p_range = [0.980e5, 1.021e5, 1.044e5, 1.101e5] # Pa +V_range = [2.3, 3.1, 5.6] # metres cubed + +# loop over +for pressure in p_range: + for volume in V_range: + product = pressure * volume + print(f"{pressure} Pa x {volume} m^3 = {product} J") +``` + +Note the order in which each result appears. A first value for `pressure` is adopted. We then encounter the second `for` loop, which will loop over every `volume` value before `pressure` changes to its second value. Try to exchange the first two lines of the program and correct their indentation. Check that the output changes as you would expect. + +```{admonition} Task +Make a script which prints out every integer coordinate in a 5 x 5 grid, and its distance from the origin. Use a nested `for` loop to automatically generate each coordinate pair. + +The distance of a coordinate $(x,y)$ from the origin is $r = \sqrt{x^2 + y^2}$. +``` + +
Solution + +```Python +import math # for the square root + +# integer numbers from 0 to 5 +integers = [0, 1, 2, 3, 4, 5] + +for x_coord in integers: + for y_coord in integers: + distance_from_origin = math.sqrt(x_coord**2 + y_coord**2) + print(f"The coordinate ({x_coord}, {y_coord}) is {distance_from_origin} away from the origin.") +``` +Note how, in this case, we could use `integers` as the list for both coordinates, and therefore both `for` loops. This is because the x and y values each take the same values to make a square grid. If the grid was rectangular, or had different spacing in each coordinate, we would need to define two different lists, not just `integers`. +
+ +### The zip function +We have now seen situations where we can combine one or two lists for nested iterations. Sometimes, though, we may be called to use values on multiple lists at the same time but not in every combination. For instance, in our ideal gas example, we may have three pressures and three volumes that each go in pairs (that is, the first pressure multiplies the first volume, the second pressure the second volume, etc.). In this scenario, we can use the `zip()` function as follows: + +```Python +# define the ranges of pressure and volume +p_range = [0.980e5, 1.021e5, 1.044e5] # Pa +V_range = [2.3, 3.1, 5.6] # metres cubed + +# loop over each pressure/volume pair +for pressure, volume in zip(p_range, V_range): + product = pressure * volume + print(f"{pressure} Pa x {volume} m^3 = {product} J") +``` + +Note the different syntax in the `for` line. We have defined two discrete variables separated by a comma. Where the list would be, there is a `zip()` function, whose arguments are the lists. `zip()` works with as many arguments as we need, as long as each of them has the same length (it wouldn't do to try to calculate pairs of pressure and volume if there were different numbers of them). + +````{admonition} Task + +A Cartesian coordinate, $(x, y)$ can be rotated clockwise to a new position $(x', y')$ by an angle $\theta$ around the origin using the following formulae: + +$ x' = x \ cos(\theta) + y\ sin(\theta) $
+$ y' = -x \ sin(\theta) + y\ cos(\theta) $ + +A group of argon atoms have the following x and y coordinates in angstrom: + +```Python +x_coords = [1.12, -6.99, -9.48, 8.89, -6.28, -4.98, 6.27, 7.35, 0.87, -9.50] +y_coords = [-1.87, 1.43, 6.38, 4.44, -0.12, -1.56, -8.71, -3.78, -0.31, -1.24] +``` + +By zipping together these lists and iterating through with a `for` loop, rotate these coordinates by 30 $\degree$ clockwise around the origin. Store the new values in two new lists. + +**Hint**: Remember that you can access `sin()` and `cos()` functions using the Python module `math`, and that these modules take values in *radians*, not degrees. 30 $\degree$ represents $\degree/6$ rad. +This is the answer you should get: + +```Python +Rotated x coordinates: [0.03494845223857146, -5.338517572453227, -5.019920827876479] +Rotated y coordinates: [-2.1794675050769006, 4.733416327411747, 10.265242076144718] +```` + +
Solution + +```Python +import math + +# Coordinates to be rotated +x_coords = [1.12, -6.99, -9.48] +y_coords = [-1.87, 1.43, 6.38] + +# Define the angle of rotation in radians +angle = math.pi / 6 + +# Empty lists to store the rotated coordinates +rot_x_coords = [] +rot_y_coords = [] + +# Loop through the original coordinates, zipping x and y together +for x, y in zip(x_coords, y_coords): + # Rotate the coordinates by the specified angle + new_x = x * math.cos(angle) + y * math.sin(angle) + new_y = -x * math.sin(angle) + y * math.cos(angle) + + # Append the new coordinates to the respective lists + rot_x_coords.append(new_x) + rot_y_coords.append(new_y) + +print("Rotated x coordinates: ", rot_x_coords) +print("Rotated y coordinates: ", rot_y_coords) +``` + +Here, we used: + +- The design pattern of defining empty lists ahead of a loop before appending. +- The `math` library to access trigonometric functions and `math.pi`. +- The `zip()` function to access each `x`/`y` pair instead of every combination of `x` with `y`. + +
+ +## For loops over ranges +### The range function +Sometimes, we may wish to repeat an operation but linked to any pre-existing list. In these cases, Python provides us with the `range()` function. This function can be used in place of a list in a `for` loop, and returns numbers: +```Python +for i in range(3): + print(i) +``` +This allows us to print the numbers 0, 1, and 2 without needing to define the list `[0, 1, 2]`. Note that `range()` starts counting from `0` and reaches one less than the argument (here, `2` is one less than `3`). + +````{admonition} Task + +You can exert more control over range by giving it more arguments. Run the following code and deduce what the roles of the arguments are in `range(3,9,2)`. + +```Python +for j in range(3, 9, 2): + print(j) +``` +```` + +
Solution +The output should be `3`, `5`, and `7`. We are starting the range at `3` and increasing the value in steps of `2` before stopping just before the value `9`. The generic syntax is: + +```Python +for i in range(start, end, step): + print(i) +``` +
+ +### The enumerate function +Finally, we sometimes want to loop over a list while still having access to the number index of the current position, as with `range()`. In this case, we can use `enumerate()`. + +```Python +atom_names = ["H", "He", "Li", "Be"] + +for ind, atom in enumerate(atom_names): + print(atom, "is at position" , ind, "in the list") +``` +Just as with `zip()`, we are defining two discrete variables. The first is the index (`ind`), which will take integer values starting at 0 and increasing by 1 every loop. The second (here, `atom`) is the usual element of the interested list, just as in our first `for` loop examples. Instead of following `in` by a list, we call the `enumerate()` function, and give it a list as an argument. + +Having access to the position of an element in a list can be useful if, for example, we wish to treat elements differently based on their position. + +````{admonition} Task +Complete the following code so that every wavelength is printed except for the first and last: + +```Python +wavelengths = [300, 400, 500, 600, 700, 800] + +for ind, wavelength in enumerate(wavelengths): + if ---: + print(wavelength) +``` +```` + +
Solution + +```Python +for ind, wavelength in enumerate(wavelengths): + if ind > 0 and ind < 5: + print(wavelength) +``` +Here, we need to be careful with the condition in our `if` statement. Many solutions would be possible. Remember that the index counts from 0. + +
+ +## Summary + +- The syntax of a ``for`` loop is: ``for i in list:``, and the code within the loop is on the lines immediately following it, indented using ````. +- You can nest `if` statements and other `for` loops inside `for` loops. For each degree of nesting, an added indentation is needed. +- ``break`` will end the loop when encountered. +- ``continue`` will move the program onto the next iteration of the loop. +- When iterating through two related lists of the same size, you can associate them pairwise using the ``zip()`` function. The syntax is: ``for i, j in zip(list1, list2):``. The two lists MUST be the same dimensions. +- You can assign each item in a list an index value using the ``enumerate()`` function. The syntax is: ``for index, value in enumerate(list):``. +- Use the ``range()`` function to iterate a set number of times. The syntax is: ``for i in range(start, stop, step))``, or, with just one argument, `for i in range(stop)`. diff --git a/lessons/control_flow/functions.md b/lessons/control_flow/functions.md new file mode 100644 index 0000000..b21f3be --- /dev/null +++ b/lessons/control_flow/functions.md @@ -0,0 +1,173 @@ +# Functions +## Learning outcomes + +* Write a section of code that can be called with one keyword. +* Understand the restrictions on variable naming within this code. + +## Prerequisites + +- [First steps](/first_steps/landing.md) +- [Variables](/variables/landing.md) +- [If statements](/control_flow/if_statements.md) +- [For loops](/control_flow/for_loops.md) + +## Application and syntax + +At this stage, we should be able to accomplish quite a lot with a Python program. We can see how, as the tasks become more complex, our programs become longer and more repetitive. This makes code more tedious to write and very hard to read or edit. + +Thankfully, there is a key building block which can help us organise our code in a more logical way: **the function**. We have encountered functions already. Every time we have used a keyword followed by parentheses `()`, we have been using a function, as with `print("Hello")`, `math.sqrt(2)` or `molecules.append("H2O")`. In this lesson, we will learn how to define our own functions. + +A function is an isolated capsule of code where some values are fed in, an operation is carried out, and new values are fed out. Here is the generic syntax: + +```Python +def function_name(an_argument): + Code block, e.g. doing maths on an_argument + return an_output +``` + +- ``def`` indicates that we are about to define a new function. +- ``function_name()`` is what we will use to call our function later on. +- ``(an_argument)`` is the variable that the function will act on, known as the function's argument. It could be a number, string, list, etc., but whatever it is, we need to make sure that we treat it like the correct variable type throughout the main code block. Multiple arguments can be listed if they are separated by commas. +- ``:`` indicates the start of the code that will run whenever we call our function. +- ``Code block`` is a placeholder indicating the main body of the code. It can perform operations using `an_argument` as input data, or even using variables outside the function. All of these operations must be indented in order to belong to `function_name`. +- ``return`` indicates the end of the function. +- ``an_output`` is what this function will yield once it is finished. In a sense, it's the result of the function. For instance, the function `math.sqrt(4)` returns the square root of the argument (so 2). A function is also allowed not to return anything, like the `print()` function, in which case `return` is not followed by anything. Conversely, multiple outputs are also allowed, separated by commas. + +Once a function is defined, later in the code, it can be executed by writing its name and inserting any arguments it requires between parentheses. Following the naming above: +```Python +result = function_name(new_argument) +``` +Note that we can call this function as many times as we want, with different arguments, and they don't need to be called the same. In the function definition, `an_argument` is a placeholder name, by which we will refer to the inputs in the function body. + +Let's look at a real example: +```Python +def atomic_masses_sum(atom_masses): + """ + Sum all the atomic masses together and return the result. + + Arguments + --------- + atom_masses : list of floats + The masses to be summed. + + Returns + ------- + total_mass : float + The sum of atomic masses. + + """ + total_mass = 0 + for atom_mass in atom_masses: + total_mass = total_mass + atom_mass + + return total_mass + +water_atomic_masses = [1.008, 1.008, 15.999] +water_total_mass = atomic_masses_sum(water_atomic_masses) + +print(f"The total mass of water is {water_total_mass} u.") +``` + +Note that: +- Below the `def atomic_masses_sum()` line, there is a long multiline comment. A comment directly following a function definition is called a **docstring**. It's an optional inclusion, but it can help someone use the function in the future. For example, in this case, it's helpful to know that `atom_masses` should be a list. +- All of the names inside the function are chosen to be generic (making reference to any molecule). When we call the function, we are using it for the case of water, but we could later call it with a different molecule as an argument. +- The variable `total_mass` is defined within the function, but can't be referenced outside of it (try it!). This is a helpful feature: only the returned variables can be carried into the main body of code. This means, for example, that you can use this function in another program, which already has a function called `total_mass`, and there will be no conflict between the two variables. We say that `total_mass` is within the **namespace** of the function, but not the **namespace** of the program. + +Try changing the masses in `water_atomic_masses` and ensure that the result is as you would expect. + +```{admonition} Task +Edit the example above so that the function accepts masses in atomic mass units and returns a total mass in grams. The conversion constant is: + +$1 \text{u} = 1.66054 \times 10^{-24} \text{g}$ +``` + +
Solution + +```Python +def atomic_masses_sum(atom_masses): + """ + Sum all the atomic masses in atomic massunits together and return the result in grams. + + Arguments + --------- + atom_masses : list of floats + The masses to be summed in u. + + Returns + ------- + total_mass : float + The sum of atomic masses in g. + + """ + total_mass = 0 + conversion_u_to_g = 1.66054e-24 + for atom_mass in atom_masses: + total_mass = total_mass + atom_mass + + # convert to g + total_mass = total_mass * conversion_u_to_g + + return total_mass + +water_atomic_masses = [1.008, 1.008, 15.999] +water_total_mass = atomic_masses_sum(water_atomic_masses) + +print(f"The total mass of water is {water_total_mass} g.") +``` +The key is to make sure that the conversion happens within the function body, so it must be indented. Note how the docstrings were also updated. Previously, the function was unit agnostic, but now it only works properly if we input a particular unit. + +It's very important to write good documentation for your code (either as a docstring or as a manual), because using this function incorrectly would return a result without raising an error. It's also possible to write checks within the function to make sure that the input is sensible, but this adds complexity and should only be used as a failsafe to good documentation and useability. + +
+ +```{admonition} Task +Write a function which takes an integer as an argument and returns `True` if it is even and `False` if it is odd. + +Hint: There are many ways to achieve this, but the modulo (`%`) operator could simplify the solution greatly. +``` + +
Solution +This is another classic beginner programmer problem. + +```Python +def is_even(num): + """ + Check if a number is even. + + Arguments + --------- + num : int + Number to check + Returns + ------- + check: bool + True if num is even, False otherwise + + """ + if num % 2 == 0: + check = True + else: + check = False + return check + +# testing +print(is_even(9)) +print(is_even(42)) +``` + +An even number has no remainder when divided by 2, so we can use `% 2` to check the remainder of this division and classify the number. + +Once the function is in place, we can check the parity of a number with a single line, instead of needing to write the five lines of code inside the function every time. +
+ +## Summary +- Define a function using the following syntax: + ```Python + def function_name(argument_1, argument_2): + Code + return a_variable, b_variable + ``` +- Call a function using: + - General syntax: ``my_function()``. + - Assign the output to one or several outputs using: ``result_1, result_2 = my_function(some_argument, other_argument)``. +- Variables defined inside a function body cannot be referenced outside it. \ No newline at end of file diff --git a/lessons/control_flow/if_statements.md b/lessons/control_flow/if_statements.md new file mode 100644 index 0000000..6f28899 --- /dev/null +++ b/lessons/control_flow/if_statements.md @@ -0,0 +1,309 @@ +# If statements +## Learning outcomes + +* Use comparison operators to write conditions. +* Use "if statements" to execute code based on these conditions. + +## Prerequisites + +- [First steps](/first_steps/landing.md) +- [Variables](/variables/landing.md) + +## Conditions +### Comparison operators +Our goal in this lesson is to learn to control whether a particular piece of code is executed by Python or is ignored, based on conditions set by us. Since these conditions are binary (execute the code or don't), they should always come down to a boolean value of `True` or `False`. + +The essential way to write a condition is to place two values on either side of a *comparison operator*. For example, using the 'lesser than' comparison operator `<`: + +```Python +print(1 < 3) +print(3 < 1) +``` +you should see the code above output `True`, then `False`. + +The common comparison operators you may encounter are the following: + +| Operator | Definition | Example | +| --------- | --------- | -------| +| == | is equal to | ``a == b`` | +| != | is not equal to, ≠ | ``a != b`` | +| > | is greater than | ``a > b`` | +| < | is less than | ``a < b`` | +| >= | is greater than or equal to, ≥ | ``a >= b``| +| <= | is less than or equal to, ≤ | ``a <= b`` | +| in | the object contains another object | ```a in b``` | + +````{tip} +You may use `in` to check whether a value is within a list: +```Python +solvents = ["water", "ethanol", "DMSO"] +print("ethanol" in solvents) +print("methanol" in solvents) +``` +You can also use it to check if a string is inside another string: +```Python +solvent = "methanol" +print("anol" in solvent) +print("ate" in solvent) +``` +```` +````{admonition} Task +In the comparisons in the code below, replace each dash with different comparison operators to get a True output.
+```Python +num_nitrogen = 7 +num_fluorine = 9 + +print(num_nitrogen -- num_fluorine) +print(num_fluorine -- num_nitrogen) +print(num_fluorine -- num_nitrogen) +print(num_fluorine -- num_fluorine) +``` +```` +
Solution +Here is a set of possible solutions: + +```Python +print(num_nitrogen < num_fluorine) +print(num_fluorine > num_nitrogen) +print(num_fluorine >= num_nitrogen) +print(num_fluorine == num_fluorine) +``` +
+ +Although most of these comparison operators have an opposite one available, it is sometimes helpful for clarity to invert a condition. To achieve this, precede a comparison by `not`: +```Python +boiling_point = 100.0 +temp = 73.3 + +print("Is the water boiling?", not temp < boiling_point) + +``` + +````{admonition} Task +Read the following comparison statements and predict the output: +```Python +print("Equality") +print(3.14 == 3.15) +print(3.14 == 3.14) +print(3.0 == 3) +print("3.14" == 3.14) +print(3.14 != 3.15) +print(not 3.14 != 3.15) + +print("Inequality") +print(3 < 4) +print(-3 > 3) +print(not 5 >= 5) +``` + +```` + +Comparisons, and boolean values in general, can be combined together to make more complicated expressions. We achieve this using *boolean operators* + +| Operator | Definition | Example (x and y are comparisons) | +| ----- | ---- | ----- | +| and | Both instances must be True to return True, otherwise will return False. | ``x and y`` | +| or | Either instance can be True in order to return True. If both instances are False, will return False. | `` x or y `` | +| not | If the Boolean value of the instance is True, the program will return False. Essentially inverts the logic. | ``not y`` | + +This allows us to make combined statements of the form: +```Python +a = 1 +b = 2 +c = 3 +print(a < b and b <= c) +``` + +These combined statements can start looking quite messy, but we the help of parentheses, we can impose an order of operation and make things neater: +```Python +a = 1 +b = 2 +c = 3 +d = 4 +print((a < b or b <= c) and (b < d)) +``` +Without any parentheses, the default operations is to evaluate all the comparison operators from left to right, and then all of the boolean opeartors from left to right. + +````{admonition} Task +What is the logical output of this piece of code? + +```Python +w = "tungsten" +print(w == "neon" or w == "iron" or w == "bismuth" or w == "tungsten") +``` +```` + +
Solution + +The answer is `True`. Because each comparison is separated by `or`, only one of them has to be `True` for the overall output to be `True`. Since the last comparison, `w == "tungsten"` is `True`, the overall output is `True`. +
+ + +## If statements and indentation +We are prepared to implement our first condition inside our code. Look at the following example closely and run it in your code editor: +```Python +molecule_a = "CH4" +molecule_b = "CH4" +if molecule_a == molecule_b: + # This part of the code is run only if the if statement is true + print("Yes, these molecules have the same formula.") + print(f"This formula is {molecule_a}.") +print("End of first test.") + +if molecule_a != molecule_b: + # The condition has changed, in this statement + print("No, these molecules don't have the same formula.") +``` +First, note the the syntax of the line `if molecule_a == molecule_b:`. The word `if` is reserved in Python, so should appear in a different colour in your editor. There is then a space and what follows is anything that resolves to a Boolean; here, a comparison. The line must always end with a `:`. + +Then, some code appears with 4 leading spaces (which you can write by presing ``): +```Python + # This part of the code is run only if the if statement is true + print("Yes, these molecules have the same formula.") + print(f"This formula is {molecule_a}.") +``` +The leading spaces are called an *indentation*. Indented code directly following an `if` statement is only executed if the statement is fulfilled. To return to normal operations (where every line of code is executed), we remove the indentation, as in the line `print("End of first test.")`. + +Try changing `molecule_b` to a different formula and see how the output changes. + +```{admonition} Task +A nickel surface has workfunction 5.08 eV. If a photon incident on the surface has energy greater or equal to this energy, an electron will be liberated from the surface. Write a conditional (`if`) statement to test if a photon of energy 6.17 eV will liberate an electron. If it will, print the energy, and a sentence explaining if an electron has been released. +``` +
Solution + +Here is a possible solution: + +```Python +workfunction_Ni = 5.08 # eV +photon_energy = 6.17 # eV + +if photon_energy >= workfunction_Ni: + print(f"The photon has energy {photon_energy} eV. It will release an electron from the nickel surface.") +``` + +Don't forget the colon after the conditional statement, and to indent the `print()` line. + +
+ +## Else and elif statements +Often, we want to execute one piece of code if a condition is fulfilled, but a different piece if it is not. This can be achieved by two `if` statements and some careful writing of conditions, but it is easier and clearer to use the `else` keyword. + +Here is the same example as earlier but using the `else` keyword: + +```Python +molecule_a = "CH4" +molecule_b = "CH4" +if molecule_a == molecule_b: + # This part of the code is run only if the if statement is true + print("Yes, these molecules have the same formula.") + print(f"This formula is {molecule_a}.") +else: + # Otherwise, this section is run + print("No, these molecules don't have the same formula.") +``` + +Try running the code as it is, and then changing `molecule_b`. + +The general syntax has us writing `else:` at the same indentation as `if` (so in this case, no indentation) and directly below the `if` block. The `else:` statement is then followed by its own block. + +We can be even more precise and combine a condition with an `else` statement, turning it into an `elif` statement: +```Python +molecule_a = "CH4" +molecule_b = "CH4" + +# Is this water? +if molecule_b == "H2O": + print("Molecule B is water.") +# Is molecule B the same as A? +elif molecule_a == molecule_b: + print("Yes, these molecules have the same formula.") + print(f"This formula is {molecule_a}.") +else: + # Otherwise, this section is run + print("No, these molecules don't have the same formula and molecule B is not water.") +``` + +The syntax for `elif` is identical to `else` except that it is followed by a boolean. We may chain as many `elif` statements as we want and decide or not to finish them with a catch-all `else`. + +Remember, however, that as soon as an `if` or `elif` statement is fulfilled, the indentend block is executed and the rest of the chain of conditions is completely skipped. + +````{admonition} Task +Look at these three code-snippets and predict their outputs. + +**a** +```Python +x = "CH4" +if x == "CH4": + print("This compound is methane") +elif x != "NH3": + print("This compound is not ammonia") +else: + print("This compound is ammonia") +``` + +**b** +```Python +x = "H2O" +if x == "CH4": + print("This compound is methane") +elif x != "NH3": + print("This compound is not ammonia") +elif x != "H2": + print("This compound is not hydrogen") +else: + print("This compound is ammonia") +``` + +**c** +```Python +x = "H2" +if x != "H2O": + print("This compound is not water") +if x == "H2": + print("This molecule is hydrogen") +else: + print("This compound is not hydrogen") +``` +```` + +
Solution + +a) Only the first `print()` statement is executed. Even though the `elif` statement is also True, this is not executed because the first condition has already been met. + +b) The first `if` condition is False, so the program moved on to check the `elif` statement. The first `elif` statement is True, so that print() statement is executed, but the second `elif` statement and the `else` statement are ignored. + +c) Two `if` statements are being used instead of a following `elif`. This means that both conditions are checked, even if the first one is True. Therefore, both statements are executed. + +
+ +```{admonition} Task +When doing IR spectroscopy, a peak with low % transmittance corresponds to a strong downward spike on the spectrum (the compound strongly absorbing light). When analysing a particular spectrum, any peaks with transmittance greater than 95% are indistinguishable from background noise, and are ignored. + +Write a Python program that considers a peak transmittance. If the transmittance is not within the 0 to 100% range, print an error message. Otherwise, print the transmittance and whether it is significant or background noise. +``` + +
Solution +Here is a solution: + +```Python +peak_transmittance = 97 # % + +if peak_transmittance < 0 or peak_transmittance > 100: + print("Peak absorbance cannot be less than zero or greater than 100. There may be an error in your instrument.") +elif peak_transmittance >= 95 and peak_transmittance <= 100: + print(f"The peak has an absorbance of {peak_transmittance}% and can be considered background noise.") +else: + print(f"The peak has an absorbance of {peak_transmittance}% and can be considered significant.") +``` +There could be many ways to order the conditional statements for the same result. +
+ +## Summary +- You can use the following comparison operators: ``==``, ``!=``, `>`, `<`, `>=`, `<=`, and `in`. +- And these boolean operators: `and`, `or`, and `not`. +- You can chain statements together. +- Python evaluates operators in the order: maths and comparisons, then logic. You can clarify your intentions by using round brackets. +- ``if...elif...else`` is used to create code that only executes if a certain condition is met. +- Use a colon after every `if`/`elif`/`else` condition, and indent any following code that should execute if that condition is met. +- When an `if` statement is True, `elif` and `else` statements directly following it will not execute. +- Use multiple `if` statements if you want every statement checked. Consider how you can minimise the number of `if` statements to have a more efficient and less cluttered code. \ No newline at end of file diff --git a/lessons/control_flow/landing.md b/lessons/control_flow/landing.md new file mode 100644 index 0000000..1c646d1 --- /dev/null +++ b/lessons/control_flow/landing.md @@ -0,0 +1,3 @@ +# Control flow + +Until now, we have learned how to give simple instructions to Python, who exectues them all, in order, from top to bottom. In this chapter, we discover how to control the execution of Python so that the commands don't necessarily flow top to bottom but in any order we like, based on pre-set conditions and repeating pieces of code as much as we like. \ No newline at end of file diff --git a/lessons/control_flow/while_loops.md b/lessons/control_flow/while_loops.md new file mode 100644 index 0000000..b2e591e --- /dev/null +++ b/lessons/control_flow/while_loops.md @@ -0,0 +1,81 @@ +# While loops +## Learning outcomes + +* Write pieces of code that run an indeterminate amount of times. +* Prevent infinite loops. + +## Prerequisites + +- [First steps](/first_steps/landing.md) +- [Variables](/variables/landing.md) +- [If statements](/control_flow/if_statements.md) +- [For loops](/control_flow/for_loops.md) + +## While loop syntax + +With `for` loops, we learned how to repeat an operation for a pre-determined amount of iterations. However, in some circumstances, we may want to keep repeating until certain conditions are met. The solution for this, is the `while` loop. Here is the generic syntax: + +```Python +while condition: + some action +``` + +- `while` initiates the loop. +- `condition` should be replaced with an expression that amounts to a Boolean. If the Boolean is `True`, the loop will repeat. If it ever becomes `False`, the loop stops. +- `some action` is to be replaced by whatever action you want to repeat, just like a `for` loop. + +For example: +```Python +n_protons = 1 + +while n_protons < 6: + print(f"The number of protons is {n_protons}.") + n_protons = n_protons + 1 # add 1 to n_proton +``` + +Note how the number 6 never appears because as soon as `n_protons` becomes `6`, the condition is not fulfilled and the while loop stops. Exchange the order of the last two lines. Check the output and ensure that it makes sense. + +```{admonition} Task +Remove the `n_proton = n_proton + 1` line of the example above and run the code. Your output should be printing line after line without ever stopping. To break out of this infinite loop, click on the output window, then press `Ctrl+.` and click "Yes". +``` + +This example showed how small errors can accidentally cause infinite loops, which keep your computer busy until they are solved. `while` loops are the primary cause of infinite loops in programming, but thankfully most problems can be resolved with a safer `for` loop in Python. + +```{admonition} Task +The Fibonacci sequence is the series of numbers starting with 0 and 1, where each new number is the sum of the two previous ones: + +0, 1, 1, 2, 3, 5, 8, ... + +Write a program which prints out every number of the Fibonacci sequence and stop as soon as you exceed 1000, using a `while` loop. + +Hint: You will need to define two variables. One will contain the penultimate Fibonacci number at the current iteration(starting at `0`). The other will contain the final number at the current iteration (starting at `1`). +``` + +
Solution + +This is a hard task but a classic exercise for beginner programmers. +```Python +# initiate Fibonacci sequence +fibo_old = 0 # penultimate number +fibo_new = 1 # current final number + +# set ending condition +while fibo_new < 1000: + # calculate the new number + new_sum = fibo_new + fibo_old + # update the penultimate number + fibo_old = fibo_new + # update the new final number + fibo_new = new_sum + print(fibo_new) +``` +This is an example of a task that is more at home in a `while` loop than a `for` loop. We can't expect to know how long the loop will be (or we'd already know the answer), so `while` is our best bet. It's possible to construe a `for` loop with a careful `break` statement to achieve the same task, but it would be longer to write and less clear to read. + +If you want to challenge yourself, add an `if` statement so that only the odd Fibonacci numbers are printed. +
+ +## Summary + +- The syntax of a ``while`` loop is: ``while condition:``, and the code within the loop is on the lines immediately following it, indented using ````. +- `while` loops are liable to looping infinitely if their condition never becomes `False`. +- `while` loops can be combined with `if` statements and `for` loops by using indentation. diff --git a/lessons/exercises/exercise_1/ex_1.ipynb b/lessons/exercises/exercise_1/ex_1.ipynb new file mode 100644 index 0000000..ee53c8e --- /dev/null +++ b/lessons/exercises/exercise_1/ex_1.ipynb @@ -0,0 +1,240 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Reading UV Data\n", + "In laboratories we interact with a lot of instruments on which to collect data. We will write a programme to read in real data from an instrument and plot it.\n", + "\n", + "In this mini project we will load and manipulate a file of UV data. Once loaded we will also perform simple data manipulations.\n", + "\n", + "Note that loading data files can be made simpler if using some scientific libraries. However, these libraries assume certain conventional formats for presenting data. A lot of scientific data is generated in unexpected formats as is the case in this exercise. Your objective should be to try to understand the format of the data and design a parser accordingly.\n", + "\n", + "Tip: A **parser** is a piece of code that takes data supplied by the user and splits it up into appropriate variables and data types. It parses the data in a similar way to how we parse language\n", + "\n", + "# Learning Outcomes\n", + "\n", + " Read in text files\n", + " Plot data\n", + " Simple data analysis" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Reading the file\n", + "\n", + "First we will load a file [proj_1.csv](proj_1.csv). **Make sure that the file you want to load is in the same folder as your Python notebook or script.** Here, we will use the recommended `with` statement, which is used to open files. When the `with` block is over, the file is closed by Python." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "tags": [ + "outputPrepend" + ] + }, + "outputs": [], + "source": [ + "# store the name of the file to read\n", + "file_name = \"proj_1.csv\"\n", + "# open the file. you can now access its contents referring to it as \"in_file\"\n", + "with open(file_name, 'r') as in_file:\n", + " # you can iterate through a file as if it were a list\n", + " for line in in_file:\n", + " # here, we have access to each line of the file as a string\n", + " print(line)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "You should have seen the contents of the file printed out. Open the same file in Notepad and in Excel and compare how they look to make sure that all the data is really read in by Python.\n", + "\n", + "Let's check we understand the structure of this file:\n", + "First there are several lines without data in them. These are header lines which contain useful information, such as a title for the data and when the data is taken.\n", + "These are **metadata** and are really important for managing and understanding data **[part of the FAIR data principles](https://www.go-fair.org/fair-principles/)**\n", + "\n", + "The final non-data line tells us what each column of data is.\n", + "Then we have a long list of data values, four columns separated by commas.\n", + "From the column titles we can say that there are a background spectrum and an iodine spectrum." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Parsing the data\n", + "\n", + "Using the code above, you can access each line of the file as a string.\n", + "\n", + "Typically, data stored in text files is split using a character called a **separator** or a **delimiter**.\n", + "\n", + "Common delimiters you will come across are:\n", + "- commas, usually in a .csv file which stands for comma separated value (it is also not just for Excel)\n", + "- tabs, sometimes (though rare) in a .tsv file\n", + "- spaces, often a fixed number\n", + "- semi-colon\n", + "\n", + "How to deal with these?\n", + "\n", + "For instance, take the following string:\n", + "\n", + "`\"hydrogen;helium;lithium\"`\n", + "\n", + "each part of the string is separated using the separator `\";\"`.\n", + "\n", + "Thankfully, Python has a built-in function to easily separate strings based on their separator:\n", + "\n", + "```python\n", + "line = \"hydrogen;helium;lithium\"\n", + "\n", + "# turn the string into a list of strings separated at \";\"\n", + "split_line = line.split(\";\")\n", + "\n", + "# we can now print the list of each element name, or choose specific element names using indexing\n", + "print(split_line)\n", + "print(split_line[1])\n", + "```" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Note that you can change the separator of the `split()` function by replacing the argument of the function with any string. So you could have `split(\",\")` or `split(\".\")` or even `split(\"pineapple\")`. If you don't give any argument, `split()` will split the string by spaces. Try to write a code that splits the following string and adds all the numbers together:\n", + "\n", + "`\"1.23 3.55 5.22\"`" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Plotting\n", + "\n", + "For the last stage of your mini-project, you will need to visualise some of the data from the `.csv` file as a plot. Python has a powerful visualisation library called `matplotlib`.\n", + "\n", + "As a simple example, this is how to produce a line plot:\n", + "\n", + "```python\n", + "import matplotlib.pyplot as plt\n", + "# we will plot a population percentage vs time\n", + "population = [100, 50, 25, 12, 6]\n", + "time = [0, 10, 20, 30, 40]\n", + "\n", + "# the following line creates the ax object, which has many functions for plotting data\n", + "fig, ax = plt.subplots()\n", + "# the plot() function makes a line plot\n", + "ax.plot(time,population)\n", + "\n", + "# show the figure in the notebook\n", + "plt.show()\n", + "```" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "To save a high-quality image, instead of `plt.show()`, you could use `plt.savefig(\"figure_name.pdf\")`.\n", + "\n", + "Of course, the figure above doesn't yet match scientific quality. It is up to you to look up how to add axis labels in `matplotlib`. The documentation for this library is very comprehensive, so for instance if you wanted to make a scatter plot instead of a line plot, it may help to read up on `ax.scatter()` ([link](https://matplotlib.org/stable/api/_as_gen/matplotlib.pyplot.scatter.html))." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Exercise\n", + "\n", + "It is time to put all of these new skills to use.\n", + "\n", + "Open a new file in your favourite code editor (VSCode, Spyder, Sublime etc.). Write a Python script that reads in the iodine spectrum data from `proj_1.csv` and plots it.\n", + "\n", + "General advice:\n", + "- You will need to make empty lists before your `for` loop, so that you can append the relevant numbers to these lists.\n", + "- A lot of lines from the `.csv` file don't have any spectral data. You will have to make sure that your code ignores those lines when it imports the data.\n", + "- The header lines do contain information on the experiment that might be useful, think of how you could store these.\n", + "\n", + "Key points:\n", + "- Make sure you plot is of scientific quality and could be submitted with a lab report.\n", + "\n", + "To start use comments to construct the outline of your script. An outline is provided below" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [], + "source": [ + "# Put any imports here\n", + "\n", + "\n", + "#Declare variables that will be needed here\n", + "# list of x vallues\n", + "# list of y values\n", + "\n", + "# Load file\n", + "# Open file\n", + "# Go through each line\n", + " #split on the delimter\n", + " # take columns that are needed and append into arrays\n", + "\n", + "# Plot the file contents\n", + "# label the axes\n", + "# add legend\n" + ] + } + ], + "metadata": { + "interpreter": { + "hash": "4af22861df6179810e4f8b6e21debefd3640aa995997550344035c4ea524a985" + }, + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.11.6" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/lessons/exercises/exercise_1/proj_1.csv b/lessons/exercises/exercise_1/proj_1.csv new file mode 100644 index 0000000..2a8d8ba --- /dev/null +++ b/lessons/exercises/exercise_1/proj_1.csv @@ -0,0 +1,2407 @@ +Title, Iodine +Comment, +Date, 19/02/2018 14:33:52 +Operator, +System Name, Undefined +Wavelength(nm),Baseline,Wavelength(nm),iodine_sample, +500,0.00714,500,0.19751 +500.05,0.00712,500.05,0.19793 +500.1,0.00711,500.1,0.19788 +500.15,0.00709,500.15,0.19811 +500.2,0.00707,500.2,0.19812 +500.25,0.00706,500.25,0.19816 +500.3,0.00704,500.3,0.19841 +500.35,0.00702,500.35,0.19816 +500.4,0.00701,500.4,0.19826 +500.45,0.00699,500.45,0.19816 +500.5,0.00698,500.5,0.19845 +500.55,0.00698,500.55,0.19842 +500.6,0.00698,500.6,0.19833 +500.65,0.00698,500.65,0.19857 +500.7,0.00699,500.7,0.19872 +500.75,0.00699,500.75,0.19869 +500.8,0.00699,500.8,0.19885 +500.85,0.00699,500.85,0.19885 +500.9,0.00699,500.9,0.19876 +500.95,0.00699,500.95,0.19871 +501,0.00699,501,0.19892 +501.05,0.007,501.05,0.19897 +501.1,0.007,501.1,0.19906 +501.15,0.00699,501.15,0.19929 +501.2,0.00698,501.2,0.19953 +501.25,0.00697,501.25,0.1995 +501.3,0.00695,501.3,0.19964 +501.35,0.00694,501.35,0.19948 +501.4,0.00693,501.4,0.19945 +501.45,0.00692,501.45,0.19965 +501.5,0.0069,501.5,0.19957 +501.55,0.00689,501.55,0.19976 +501.6,0.00688,501.6,0.19968 +501.65,0.00687,501.65,0.20001 +501.7,0.00685,501.7,0.20012 +501.75,0.00684,501.75,0.20024 +501.8,0.00684,501.8,0.20041 +501.85,0.00684,501.85,0.20036 +501.9,0.00684,501.9,0.20028 +501.95,0.00685,501.95,0.20018 +502,0.00685,502,0.19999 +502.05,0.00685,502.05,0.20003 +502.1,0.00685,502.1,0.20029 +502.15,0.00685,502.15,0.2003 +502.2,0.00685,502.2,0.20054 +502.25,0.00686,502.25,0.20067 +502.3,0.00686,502.3,0.20117 +502.35,0.00686,502.35,0.20118 +502.4,0.00686,502.4,0.20107 +502.45,0.00685,502.45,0.20089 +502.5,0.00684,502.5,0.2007 +502.55,0.00684,502.55,0.20062 +502.6,0.00683,502.6,0.20046 +502.65,0.00683,502.65,0.20052 +502.7,0.00682,502.7,0.20076 +502.75,0.00681,502.75,0.20112 +502.8,0.00681,502.8,0.20143 +502.85,0.0068,502.85,0.20167 +502.9,0.00679,502.9,0.20203 +502.95,0.00679,502.95,0.20212 +503,0.00678,503,0.20192 +503.05,0.00677,503.05,0.20182 +503.1,0.00677,503.1,0.20132 +503.15,0.00676,503.15,0.20122 +503.2,0.00675,503.2,0.20109 +503.25,0.00675,503.25,0.20111 +503.3,0.00674,503.3,0.20124 +503.35,0.00673,503.35,0.20167 +503.4,0.00673,503.4,0.20197 +503.45,0.00672,503.45,0.2024 +503.5,0.00672,503.5,0.20277 +503.55,0.00671,503.55,0.20315 +503.6,0.0067,503.6,0.20305 +503.65,0.0067,503.65,0.20284 +503.7,0.00669,503.7,0.20256 +503.75,0.00668,503.75,0.20215 +503.8,0.00667,503.8,0.20176 +503.85,0.00666,503.85,0.20145 +503.9,0.00665,503.9,0.20157 +503.95,0.00664,503.95,0.20172 +504,0.00664,504,0.20218 +504.05,0.00663,504.05,0.20272 +504.1,0.00662,504.1,0.20328 +504.15,0.00661,504.15,0.20387 +504.2,0.0066,504.2,0.20417 +504.25,0.00659,504.25,0.20417 +504.3,0.00659,504.3,0.20407 +504.35,0.00659,504.35,0.20375 +504.4,0.00658,504.4,0.20327 +504.45,0.00658,504.45,0.20282 +504.5,0.00658,504.5,0.20218 +504.55,0.00658,504.55,0.20201 +504.6,0.00658,504.6,0.202 +504.65,0.00657,504.65,0.20233 +504.7,0.00657,504.7,0.20286 +504.75,0.00657,504.75,0.20342 +504.8,0.00657,504.8,0.20436 +504.85,0.00656,504.85,0.20482 +504.9,0.00656,504.9,0.20515 +504.95,0.00655,504.95,0.20535 +505,0.00654,505,0.20518 +505.05,0.00653,505.05,0.20492 +505.1,0.00652,505.1,0.20423 +505.15,0.00651,505.15,0.20355 +505.2,0.0065,505.2,0.20288 +505.25,0.00649,505.25,0.20252 +505.3,0.00648,505.3,0.2025 +505.35,0.00647,505.35,0.20282 +505.4,0.00646,505.4,0.20325 +505.45,0.00645,505.45,0.20403 +505.5,0.00644,505.5,0.20496 +505.55,0.00643,505.55,0.20574 +505.6,0.00643,505.6,0.20616 +505.65,0.00643,505.65,0.20644 +505.7,0.00642,505.7,0.20657 +505.75,0.00642,505.75,0.20627 +505.8,0.00642,505.8,0.20573 +505.85,0.00642,505.85,0.20489 +505.9,0.00641,505.9,0.20415 +505.95,0.00641,505.95,0.20346 +506,0.00641,506,0.20263 +506.05,0.00641,506.05,0.20289 +506.1,0.0064,506.1,0.20299 +506.15,0.0064,506.15,0.20357 +506.2,0.0064,506.2,0.20451 +506.25,0.00639,506.25,0.20519 +506.3,0.00638,506.3,0.20651 +506.35,0.00638,506.35,0.2072 +506.4,0.00637,506.4,0.20763 +506.45,0.00637,506.45,0.20791 +506.5,0.00636,506.5,0.20767 +506.55,0.00635,506.55,0.20733 +506.6,0.00635,506.6,0.20678 +506.65,0.00634,506.65,0.20549 +506.7,0.00633,506.7,0.20451 +506.75,0.00633,506.75,0.20371 +506.8,0.00632,506.8,0.20315 +506.85,0.00632,506.85,0.20287 +506.9,0.00631,506.9,0.203 +506.95,0.00631,506.95,0.20369 +507,0.00631,507,0.20483 +507.05,0.0063,507.05,0.206 +507.1,0.0063,507.1,0.20719 +507.15,0.00629,507.15,0.20813 +507.2,0.00629,507.2,0.20891 +507.25,0.00628,507.25,0.20906 +507.3,0.00628,507.3,0.20903 +507.35,0.00628,507.35,0.2086 +507.4,0.00627,507.4,0.20803 +507.45,0.00627,507.45,0.20714 +507.5,0.00626,507.5,0.20607 +507.55,0.00625,507.55,0.20518 +507.6,0.00625,507.6,0.20456 +507.65,0.00624,507.65,0.20396 +507.7,0.00624,507.7,0.20351 +507.75,0.00623,507.75,0.20363 +507.8,0.00622,507.8,0.20403 +507.85,0.00622,507.85,0.20488 +507.9,0.00621,507.9,0.20578 +507.95,0.00621,507.95,0.20686 +508,0.0062,508,0.20842 +508.05,0.00619,508.05,0.20964 +508.1,0.00619,508.1,0.21028 +508.15,0.00618,508.15,0.21061 +508.2,0.00617,508.2,0.21068 +508.25,0.00617,508.25,0.21048 +508.3,0.00616,508.3,0.20972 +508.35,0.00616,508.35,0.20854 +508.4,0.00615,508.4,0.20736 +508.45,0.00614,508.45,0.20646 +508.5,0.00614,508.5,0.20502 +508.55,0.00613,508.55,0.20411 +508.6,0.00612,508.6,0.20376 +508.65,0.00612,508.65,0.20325 +508.7,0.00611,508.7,0.20376 +508.75,0.0061,508.75,0.20422 +508.8,0.0061,508.8,0.2053 +508.85,0.00609,508.85,0.20694 +508.9,0.00608,508.9,0.20817 +508.95,0.00607,508.95,0.20939 +509,0.00606,509,0.21099 +509.05,0.00606,509.05,0.21171 +509.1,0.00605,509.1,0.21193 +509.15,0.00604,509.15,0.21194 +509.2,0.00603,509.2,0.21144 +509.25,0.00602,509.25,0.2108 +509.3,0.00602,509.3,0.20988 +509.35,0.00601,509.35,0.20867 +509.4,0.00601,509.4,0.20747 +509.45,0.00601,509.45,0.20691 +509.5,0.006,509.5,0.20552 +509.55,0.006,509.55,0.20464 +509.6,0.006,509.6,0.20426 +509.65,0.006,509.65,0.20403 +509.7,0.00599,509.7,0.20414 +509.75,0.00599,509.75,0.20457 +509.8,0.00599,509.8,0.20522 +509.85,0.00599,509.85,0.20669 +509.9,0.00598,509.9,0.20796 +509.95,0.00598,509.95,0.20923 +510,0.00598,510,0.21113 +510.05,0.00597,510.05,0.21242 +510.1,0.00596,510.1,0.213 +510.15,0.00596,510.15,0.21322 +510.2,0.00595,510.2,0.21311 +510.25,0.00595,510.25,0.21261 +510.3,0.00594,510.3,0.21199 +510.35,0.00593,510.35,0.2106 +510.4,0.00593,510.4,0.20904 +510.45,0.00592,510.45,0.20824 +510.5,0.00592,510.5,0.20685 +510.55,0.00591,510.55,0.20539 +510.6,0.0059,510.6,0.20444 +510.65,0.0059,510.65,0.20367 +510.7,0.0059,510.7,0.20292 +510.75,0.00589,510.75,0.20294 +510.8,0.00589,510.8,0.20321 +510.85,0.00588,510.85,0.20473 +510.9,0.00588,510.9,0.20634 +510.95,0.00587,510.95,0.20775 +511,0.00587,511,0.21003 +511.05,0.00587,511.05,0.21247 +511.1,0.00586,511.1,0.21381 +511.15,0.00586,511.15,0.21479 +511.2,0.00585,511.2,0.21534 +511.25,0.00585,511.25,0.21533 +511.3,0.00584,511.3,0.21486 +511.35,0.00584,511.35,0.21381 +511.4,0.00583,511.4,0.21213 +511.45,0.00582,511.45,0.21091 +511.5,0.00582,511.5,0.20949 +511.55,0.00581,511.55,0.20813 +511.6,0.0058,511.6,0.20728 +511.65,0.0058,511.65,0.20606 +511.7,0.00579,511.7,0.20475 +511.75,0.00579,511.75,0.20379 +511.8,0.00578,511.8,0.20334 +511.85,0.00577,511.85,0.20323 +511.9,0.00577,511.9,0.20385 +511.95,0.00577,511.95,0.20465 +512,0.00576,512,0.20579 +512.05,0.00576,512.05,0.20794 +512.1,0.00575,512.1,0.21001 +512.15,0.00575,512.15,0.21148 +512.2,0.00575,512.2,0.2135 +512.25,0.00574,512.25,0.21498 +512.3,0.00574,512.3,0.21557 +512.35,0.00573,512.35,0.21605 +512.4,0.00573,512.4,0.21546 +512.45,0.00573,512.45,0.21517 +512.5,0.00572,512.5,0.21413 +512.55,0.00571,512.55,0.21261 +512.6,0.0057,512.6,0.21177 +512.65,0.00569,512.65,0.21086 +512.7,0.00568,512.7,0.20933 +512.75,0.00567,512.75,0.20814 +512.8,0.00566,512.8,0.20714 +512.85,0.00565,512.85,0.20597 +512.9,0.00564,512.9,0.20439 +512.95,0.00564,512.95,0.20363 +513,0.00563,513,0.20299 +513.05,0.00562,513.05,0.20254 +513.1,0.00561,513.1,0.2029 +513.15,0.0056,513.15,0.20339 +513.2,0.0056,513.2,0.20516 +513.25,0.0056,513.25,0.20709 +513.3,0.0056,513.3,0.20878 +513.35,0.0056,513.35,0.21136 +513.4,0.0056,513.4,0.21392 +513.45,0.0056,513.45,0.21546 +513.5,0.0056,513.5,0.21655 +513.55,0.0056,513.55,0.21739 +513.6,0.0056,513.6,0.21754 +513.65,0.0056,513.65,0.21717 +513.7,0.0056,513.7,0.21616 +513.75,0.0056,513.75,0.2148 +513.8,0.00559,513.8,0.21384 +513.85,0.00558,513.85,0.21259 +513.9,0.00557,513.9,0.2109 +513.95,0.00556,513.95,0.20959 +514,0.00554,514,0.20851 +514.05,0.00553,514.05,0.20684 +514.1,0.00552,514.1,0.20548 +514.15,0.00551,514.15,0.20431 +514.2,0.0055,514.2,0.20298 +514.25,0.00549,514.25,0.20194 +514.3,0.00548,514.3,0.20148 +514.35,0.00547,514.35,0.20184 +514.4,0.00546,514.4,0.20267 +514.45,0.00546,514.45,0.204 +514.5,0.00546,514.5,0.20569 +514.55,0.00546,514.55,0.20851 +514.6,0.00546,514.6,0.21163 +514.65,0.00546,514.65,0.21367 +514.7,0.00546,514.7,0.21638 +514.75,0.00546,514.75,0.21848 +514.8,0.00546,514.8,0.21945 +514.85,0.00546,514.85,0.21973 +514.9,0.00546,514.9,0.21944 +514.95,0.00546,514.95,0.21879 +515,0.00546,515,0.21798 +515.05,0.00546,515.05,0.21584 +515.1,0.00546,515.1,0.21444 +515.15,0.00546,515.15,0.21306 +515.2,0.00546,515.2,0.21131 +515.25,0.00546,515.25,0.20969 +515.3,0.00546,515.3,0.20843 +515.35,0.00546,515.35,0.20718 +515.4,0.00546,515.4,0.20544 +515.45,0.00546,515.45,0.20427 +515.5,0.00546,515.5,0.20316 +515.55,0.00546,515.55,0.20167 +515.6,0.00546,515.6,0.20104 +515.65,0.00546,515.65,0.20093 +515.7,0.00545,515.7,0.2015 +515.75,0.00543,515.75,0.20276 +515.8,0.00542,515.8,0.20403 +515.85,0.00541,515.85,0.20605 +515.9,0.0054,515.9,0.20921 +515.95,0.00539,515.95,0.21218 +516,0.00538,516,0.21456 +516.05,0.00537,516.05,0.21732 +516.1,0.00536,516.1,0.21949 +516.15,0.00535,516.15,0.22054 +516.2,0.00534,516.2,0.22114 +516.25,0.00532,516.25,0.22102 +516.3,0.00532,516.3,0.22024 +516.35,0.00531,516.35,0.21925 +516.4,0.00531,516.4,0.21749 +516.45,0.00531,516.45,0.21559 +516.5,0.0053,516.5,0.21444 +516.55,0.0053,516.55,0.2126 +516.6,0.0053,516.6,0.21112 +516.65,0.00529,516.65,0.20993 +516.7,0.00529,516.7,0.2087 +516.75,0.00528,516.75,0.20716 +516.8,0.00528,516.8,0.20599 +516.85,0.00528,516.85,0.20502 +516.9,0.00527,516.9,0.20353 +516.95,0.00527,516.95,0.20238 +517,0.00526,517,0.20183 +517.05,0.00526,517.05,0.20107 +517.1,0.00525,517.1,0.20125 +517.15,0.00525,517.15,0.2015 +517.2,0.00524,517.2,0.20271 +517.25,0.00524,517.25,0.20523 +517.3,0.00523,517.3,0.20739 +517.35,0.00522,517.35,0.20973 +517.4,0.00522,517.4,0.21322 +517.45,0.00521,517.45,0.21686 +517.5,0.00521,517.5,0.21884 +517.55,0.0052,517.55,0.22061 +517.6,0.0052,517.6,0.22205 +517.65,0.0052,517.65,0.22222 +517.7,0.0052,517.7,0.22216 +517.75,0.0052,517.75,0.22113 +517.8,0.0052,517.8,0.21986 +517.85,0.00519,517.85,0.21858 +517.9,0.00519,517.9,0.21679 +517.95,0.00519,517.95,0.21511 +518,0.00519,518,0.21425 +518.05,0.00519,518.05,0.21281 +518.1,0.00518,518.1,0.21126 +518.15,0.00518,518.15,0.21011 +518.2,0.00518,518.2,0.20906 +518.25,0.00517,518.25,0.20754 +518.3,0.00516,518.3,0.20636 +518.35,0.00516,518.35,0.20517 +518.4,0.00515,518.4,0.20361 +518.45,0.00514,518.45,0.20201 +518.5,0.00513,518.5,0.20117 +518.55,0.00513,518.55,0.20022 +518.6,0.00512,518.6,0.19988 +518.65,0.00511,518.65,0.2003 +518.7,0.0051,518.7,0.20115 +518.75,0.0051,518.75,0.20325 +518.8,0.00509,518.8,0.20577 +518.85,0.00509,518.85,0.20828 +518.9,0.00508,518.9,0.21206 +518.95,0.00508,518.95,0.21594 +519,0.00508,519,0.21861 +519.05,0.00507,519.05,0.2206 +519.1,0.00507,519.1,0.22287 +519.15,0.00506,519.15,0.22384 +519.2,0.00506,519.2,0.22407 +519.25,0.00506,519.25,0.22368 +519.3,0.00505,519.3,0.22262 +519.35,0.00505,519.35,0.22164 +519.4,0.00505,519.4,0.22028 +519.45,0.00504,519.45,0.21813 +519.5,0.00503,519.5,0.21693 +519.55,0.00503,519.55,0.21526 +519.6,0.00502,519.6,0.21344 +519.65,0.00501,519.65,0.21214 +519.7,0.00501,519.7,0.2109 +519.75,0.005,519.75,0.20938 +519.8,0.00499,519.8,0.20751 +519.85,0.00498,519.85,0.20642 +519.9,0.00498,519.9,0.20516 +519.95,0.00497,519.95,0.20327 +520,0.00496,520,0.20213 +520.05,0.00496,520.05,0.20122 +520.1,0.00495,520.1,0.19942 +520.15,0.00495,520.15,0.19872 +520.2,0.00494,520.2,0.19866 +520.25,0.00494,520.25,0.19949 +520.3,0.00494,520.3,0.20114 +520.35,0.00493,520.35,0.20276 +520.4,0.00493,520.4,0.20522 +520.45,0.00493,520.45,0.20993 +520.5,0.00492,520.5,0.21387 +520.55,0.00492,520.55,0.21685 +520.6,0.00492,520.6,0.22047 +520.65,0.00491,520.65,0.22361 +520.7,0.00491,520.7,0.22474 +520.75,0.00491,520.75,0.22581 +520.8,0.00491,520.8,0.22594 +520.85,0.00491,520.85,0.22536 +520.9,0.00491,520.9,0.22453 +520.95,0.00491,520.95,0.22219 +521,0.00491,521,0.22039 +521.05,0.00491,521.05,0.21899 +521.1,0.00491,521.1,0.21684 +521.15,0.00491,521.15,0.21486 +521.2,0.00491,521.2,0.21334 +521.25,0.00491,521.25,0.21201 +521.3,0.00491,521.3,0.20977 +521.35,0.0049,521.35,0.20805 +521.4,0.00489,521.4,0.20694 +521.45,0.00489,521.45,0.20466 +521.5,0.00488,521.5,0.20293 +521.55,0.00487,521.55,0.20167 +521.6,0.00486,521.6,0.20009 +521.65,0.00485,521.65,0.19866 +521.7,0.00484,521.7,0.19708 +521.75,0.00483,521.75,0.1968 +521.8,0.00482,521.8,0.19678 +521.85,0.00482,521.85,0.19762 +521.9,0.00481,521.9,0.19901 +521.95,0.0048,521.95,0.20196 +522,0.00479,522,0.2063 +522.05,0.00479,522.05,0.20985 +522.1,0.00478,522.1,0.21433 +522.15,0.00478,522.15,0.21978 +522.2,0.00477,522.2,0.22312 +522.25,0.00477,522.25,0.2254 +522.3,0.00476,522.3,0.22707 +522.35,0.00476,522.35,0.22771 +522.4,0.00475,522.4,0.22747 +522.45,0.00475,522.45,0.22611 +522.5,0.00474,522.5,0.22423 +522.55,0.00474,522.55,0.22246 +522.6,0.00473,522.6,0.22067 +522.65,0.00473,522.65,0.21838 +522.7,0.00472,522.7,0.21662 +522.75,0.00472,522.75,0.21547 +522.8,0.00471,522.8,0.21315 +522.85,0.00471,522.85,0.21122 +522.9,0.0047,522.9,0.2101 +522.95,0.0047,522.95,0.20829 +523,0.00469,523,0.20647 +523.05,0.00469,523.05,0.20512 +523.1,0.00468,523.1,0.20381 +523.15,0.00468,523.15,0.202 +523.2,0.00467,523.2,0.20042 +523.25,0.00467,523.25,0.19919 +523.3,0.00467,523.3,0.19743 +523.35,0.00466,523.35,0.19614 +523.4,0.00466,523.4,0.19582 +523.45,0.00466,523.45,0.19575 +523.5,0.00466,523.5,0.19692 +523.55,0.00466,523.55,0.19851 +523.6,0.00466,523.6,0.2012 +523.65,0.00465,523.65,0.20565 +523.7,0.00465,523.7,0.21018 +523.75,0.00465,523.75,0.21377 +523.8,0.00465,523.8,0.21902 +523.85,0.00465,523.85,0.22341 +523.9,0.00464,523.9,0.22576 +523.95,0.00464,523.95,0.22734 +524,0.00464,524,0.22822 +524.05,0.00463,524.05,0.2279 +524.1,0.00463,524.1,0.22717 +524.15,0.00463,524.15,0.22534 +524.2,0.00462,524.2,0.22314 +524.25,0.00462,524.25,0.22141 +524.3,0.00462,524.3,0.2192 +524.35,0.00461,524.35,0.21702 +524.4,0.00461,524.4,0.21589 +524.45,0.00461,524.45,0.21403 +524.5,0.0046,524.5,0.21174 +524.55,0.00459,524.55,0.20995 +524.6,0.00458,524.6,0.20866 +524.65,0.00456,524.65,0.20687 +524.7,0.00455,524.7,0.20489 +524.75,0.00454,524.75,0.20355 +524.8,0.00453,524.8,0.20195 +524.85,0.00452,524.85,0.2001 +524.9,0.0045,524.9,0.19889 +524.95,0.00449,524.95,0.19738 +525,0.00448,525,0.19565 +525.05,0.00447,525.05,0.19448 +525.1,0.00446,525.1,0.19362 +525.15,0.00445,525.15,0.19348 +525.2,0.00445,525.2,0.19416 +525.25,0.00445,525.25,0.19573 +525.3,0.00445,525.3,0.19853 +525.35,0.00445,525.35,0.20279 +525.4,0.00445,525.4,0.20681 +525.45,0.00446,525.45,0.21103 +525.5,0.00446,525.5,0.21737 +525.55,0.00446,525.55,0.22224 +525.6,0.00446,525.6,0.22522 +525.65,0.00446,525.65,0.22798 +525.7,0.00446,525.7,0.22927 +525.75,0.00446,525.75,0.22934 +525.8,0.00445,525.8,0.2284 +525.85,0.00445,525.85,0.22668 +525.9,0.00445,525.9,0.22476 +525.95,0.00445,525.95,0.22314 +526,0.00445,526,0.22044 +526.05,0.00445,526.05,0.21841 +526.1,0.00444,526.1,0.2167 +526.15,0.00444,526.15,0.21459 +526.2,0.00444,526.2,0.21212 +526.25,0.00444,526.25,0.21034 +526.3,0.00444,526.3,0.20876 +526.35,0.00444,526.35,0.20666 +526.4,0.00443,526.4,0.20512 +526.45,0.00442,526.45,0.2037 +526.5,0.00441,526.5,0.2017 +526.55,0.0044,526.55,0.20017 +526.6,0.00439,526.6,0.19877 +526.65,0.00438,526.65,0.1975 +526.7,0.00437,526.7,0.19599 +526.75,0.00436,526.75,0.19499 +526.8,0.00435,526.8,0.19387 +526.85,0.00434,526.85,0.1925 +526.9,0.00433,526.9,0.19185 +526.95,0.00432,526.95,0.19202 +527,0.00431,527,0.1933 +527.05,0.00431,527.05,0.19585 +527.1,0.0043,527.1,0.19834 +527.15,0.0043,527.15,0.20257 +527.2,0.0043,527.2,0.20861 +527.25,0.00429,527.25,0.21382 +527.3,0.00429,527.3,0.2182 +527.35,0.00429,527.35,0.22303 +527.4,0.00428,527.4,0.22633 +527.45,0.00428,527.45,0.22783 +527.5,0.00428,527.5,0.229 +527.55,0.00427,527.55,0.22864 +527.6,0.00427,527.6,0.2274 +527.65,0.00427,527.65,0.22556 +527.7,0.00427,527.7,0.22291 +527.75,0.00427,527.75,0.22099 +527.8,0.00428,527.8,0.21938 +527.85,0.00428,527.85,0.21687 +527.9,0.00428,527.9,0.21491 +527.95,0.00428,527.95,0.21329 +528,0.00428,528,0.21155 +528.05,0.00428,528.05,0.2096 +528.1,0.00429,528.1,0.20812 +528.15,0.00429,528.15,0.20684 +528.2,0.00429,528.2,0.20484 +528.25,0.00429,528.25,0.20302 +528.3,0.00428,528.3,0.20171 +528.35,0.00427,528.35,0.19976 +528.4,0.00426,528.4,0.19815 +528.45,0.00425,528.45,0.19691 +528.5,0.00424,528.5,0.19518 +528.55,0.00423,528.55,0.19339 +528.6,0.00422,528.6,0.19212 +528.65,0.0042,528.65,0.19081 +528.7,0.00419,528.7,0.18924 +528.75,0.00418,528.75,0.1885 +528.8,0.00417,528.8,0.18857 +528.85,0.00416,528.85,0.18958 +528.9,0.00415,528.9,0.19212 +528.95,0.00414,528.95,0.19492 +529,0.00414,529,0.19927 +529.05,0.00413,529.05,0.20545 +529.1,0.00413,529.1,0.21045 +529.15,0.00412,529.15,0.21493 +529.2,0.00412,529.2,0.22089 +529.25,0.00411,529.25,0.22477 +529.3,0.00411,529.3,0.22701 +529.35,0.00411,529.35,0.22844 +529.4,0.0041,529.4,0.22889 +529.45,0.0041,529.45,0.22786 +529.5,0.00409,529.5,0.2264 +529.55,0.00409,529.55,0.2239 +529.6,0.00409,529.6,0.22172 +529.65,0.00409,529.65,0.22016 +529.7,0.00408,529.7,0.21752 +529.75,0.00408,529.75,0.21526 +529.8,0.00408,529.8,0.21369 +529.85,0.00408,529.85,0.21152 +529.9,0.00408,529.9,0.20937 +529.95,0.00408,529.95,0.20755 +530,0.00408,530,0.20601 +530.05,0.00407,530.05,0.20391 +530.1,0.00407,530.1,0.20219 +530.15,0.00407,530.15,0.20089 +530.2,0.00407,530.2,0.19876 +530.25,0.00406,530.25,0.19683 +530.3,0.00406,530.3,0.19543 +530.35,0.00405,530.35,0.19368 +530.4,0.00405,530.4,0.19192 +530.45,0.00404,530.45,0.19046 +530.5,0.00404,530.5,0.18902 +530.55,0.00403,530.55,0.18731 +530.6,0.00403,530.6,0.18589 +530.65,0.00402,530.65,0.18512 +530.7,0.00402,530.7,0.1847 +530.75,0.00402,530.75,0.18548 +530.8,0.00401,530.8,0.18726 +530.85,0.004,530.85,0.18991 +530.9,0.004,530.9,0.1948 +530.95,0.00399,530.95,0.20001 +531,0.00399,531,0.20491 +531.05,0.00398,531.05,0.21288 +531.1,0.00397,531.1,0.2187 +531.15,0.00397,531.15,0.22249 +531.2,0.00396,531.2,0.22616 +531.25,0.00395,531.25,0.22853 +531.3,0.00395,531.3,0.2293 +531.35,0.00394,531.35,0.22867 +531.4,0.00394,531.4,0.22691 +531.45,0.00393,531.45,0.22491 +531.5,0.00393,531.5,0.22283 +531.55,0.00392,531.55,0.22038 +531.6,0.00392,531.6,0.2175 +531.65,0.00392,531.65,0.21561 +531.7,0.00392,531.7,0.21324 +531.75,0.00391,531.75,0.21069 +531.8,0.00391,531.8,0.20928 +531.85,0.00391,531.85,0.20743 +531.9,0.0039,531.9,0.20513 +531.95,0.0039,531.95,0.20324 +532,0.0039,532,0.2017 +532.05,0.0039,532.05,0.19966 +532.1,0.00389,532.1,0.19751 +532.15,0.00389,532.15,0.19605 +532.2,0.00389,532.2,0.1944 +532.25,0.00388,532.25,0.19234 +532.3,0.00388,532.3,0.19081 +532.35,0.00388,532.35,0.18954 +532.4,0.00388,532.4,0.18792 +532.45,0.00387,532.45,0.18673 +532.5,0.00387,532.5,0.18577 +532.55,0.00387,532.55,0.18467 +532.6,0.00386,532.6,0.18356 +532.65,0.00386,532.65,0.18299 +532.7,0.00386,532.7,0.1832 +532.75,0.00385,532.75,0.18442 +532.8,0.00384,532.8,0.18654 +532.85,0.00384,532.85,0.18863 +532.9,0.00383,532.9,0.19413 +532.95,0.00383,532.95,0.2003 +533,0.00382,533,0.20527 +533.05,0.00381,533.05,0.212 +533.1,0.00381,533.1,0.21878 +533.15,0.0038,533.15,0.22235 +533.2,0.00379,533.2,0.22495 +533.25,0.00379,533.25,0.22698 +533.3,0.00378,533.3,0.22745 +533.35,0.00378,533.35,0.22687 +533.4,0.00377,533.4,0.225 +533.45,0.00376,533.45,0.22274 +533.5,0.00376,533.5,0.22077 +533.55,0.00375,533.55,0.21845 +533.6,0.00375,533.6,0.21529 +533.65,0.00374,533.65,0.21321 +533.7,0.00373,533.7,0.21134 +533.75,0.00373,533.75,0.20863 +533.8,0.00372,533.8,0.20659 +533.85,0.00372,533.85,0.20507 +533.9,0.00371,533.9,0.20282 +533.95,0.0037,533.95,0.20108 +534,0.0037,534,0.19941 +534.05,0.0037,534.05,0.19805 +534.1,0.0037,534.1,0.19626 +534.15,0.0037,534.15,0.19502 +534.2,0.0037,534.2,0.19419 +534.25,0.0037,534.25,0.19249 +534.3,0.00369,534.3,0.19102 +534.35,0.00369,534.35,0.18996 +534.4,0.00369,534.4,0.18839 +534.45,0.00369,534.45,0.18688 +534.5,0.00369,534.5,0.18563 +534.55,0.00369,534.55,0.1844 +534.6,0.00369,534.6,0.18251 +534.65,0.00369,534.65,0.18117 +534.7,0.00368,534.7,0.18032 +534.75,0.00368,534.75,0.18004 +534.8,0.00368,534.8,0.18126 +534.85,0.00368,534.85,0.18288 +534.9,0.00368,534.9,0.18631 +534.95,0.00368,534.95,0.19192 +535,0.00368,535,0.19733 +535.05,0.00368,535.05,0.20279 +535.1,0.00367,535.1,0.21073 +535.15,0.00367,535.15,0.21634 +535.2,0.00367,535.2,0.21995 +535.25,0.00367,535.25,0.22401 +535.3,0.00366,535.3,0.22579 +535.35,0.00365,535.35,0.22602 +535.4,0.00364,535.4,0.22518 +535.45,0.00364,535.45,0.22314 +535.5,0.00363,535.5,0.22107 +535.55,0.00362,535.55,0.21936 +535.6,0.00361,535.6,0.21646 +535.65,0.00361,535.65,0.2142 +535.7,0.0036,535.7,0.21254 +535.75,0.00359,535.75,0.21036 +535.8,0.00358,535.8,0.20857 +535.85,0.00358,535.85,0.20708 +535.9,0.00357,535.9,0.20561 +535.95,0.00357,535.95,0.2037 +536,0.00356,536,0.20201 +536.05,0.00356,536.05,0.20095 +536.1,0.00355,536.1,0.19879 +536.15,0.00355,536.15,0.19698 +536.2,0.00355,536.2,0.19561 +536.25,0.00354,536.25,0.1936 +536.3,0.00354,536.3,0.19131 +536.35,0.00353,536.35,0.18985 +536.4,0.00353,536.4,0.18817 +536.45,0.00352,536.45,0.18629 +536.5,0.00352,536.5,0.18456 +536.55,0.00351,536.55,0.18349 +536.6,0.00351,536.6,0.18166 +536.65,0.00351,536.65,0.17978 +536.7,0.0035,536.7,0.17852 +536.75,0.0035,536.75,0.17725 +536.8,0.00349,536.8,0.17632 +536.85,0.00349,536.85,0.17606 +536.9,0.00348,536.9,0.17709 +536.95,0.00348,536.95,0.17984 +537,0.00348,537,0.18376 +537.05,0.00347,537.05,0.18762 +537.1,0.00347,537.1,0.19462 +537.15,0.00346,537.15,0.20225 +537.2,0.00345,537.2,0.20793 +537.25,0.00344,537.25,0.21366 +537.3,0.00344,537.3,0.21979 +537.35,0.00343,537.35,0.22315 +537.4,0.00342,537.4,0.22482 +537.45,0.00342,537.45,0.22557 +537.5,0.00341,537.5,0.22482 +537.55,0.0034,537.55,0.22367 +537.6,0.00339,537.6,0.22153 +537.65,0.00339,537.65,0.21945 +537.7,0.00338,537.7,0.21771 +537.75,0.00337,537.75,0.2158 +537.8,0.00337,537.8,0.21341 +537.85,0.00337,537.85,0.21162 +537.9,0.00337,537.9,0.20991 +537.95,0.00337,537.95,0.20749 +538,0.00337,538,0.20494 +538.05,0.00337,538.05,0.20335 +538.1,0.00337,538.1,0.20125 +538.15,0.00336,538.15,0.19868 +538.2,0.00336,538.2,0.19715 +538.25,0.00336,538.25,0.19538 +538.3,0.00336,538.3,0.193 +538.35,0.00336,538.35,0.19098 +538.4,0.00336,538.4,0.18951 +538.45,0.00335,538.45,0.18751 +538.5,0.00335,538.5,0.18563 +538.55,0.00334,538.55,0.18435 +538.6,0.00334,538.6,0.18257 +538.65,0.00334,538.65,0.18068 +538.7,0.00333,538.7,0.17932 +538.75,0.00333,538.75,0.17813 +538.8,0.00332,538.8,0.1765 +538.85,0.00332,538.85,0.17538 +538.9,0.00331,538.9,0.17441 +538.95,0.00331,538.95,0.17339 +539,0.00331,539,0.17321 +539.05,0.0033,539.05,0.17391 +539.1,0.0033,539.1,0.17603 +539.15,0.0033,539.15,0.17983 +539.2,0.0033,539.2,0.18407 +539.25,0.00329,539.25,0.18827 +539.3,0.00329,539.3,0.19664 +539.35,0.00329,539.35,0.20448 +539.4,0.00329,539.4,0.21031 +539.45,0.00328,539.45,0.21691 +539.5,0.00328,539.5,0.22171 +539.55,0.00328,539.55,0.22397 +539.6,0.00327,539.6,0.22527 +539.65,0.00327,539.65,0.2252 +539.7,0.00326,539.7,0.22375 +539.75,0.00325,539.75,0.22206 +539.8,0.00324,539.8,0.21923 +539.85,0.00323,539.85,0.21652 +539.9,0.00323,539.9,0.21454 +539.95,0.00322,539.95,0.21209 +540,0.00321,540,0.20898 +540.05,0.0032,540.05,0.20714 +540.1,0.00319,540.1,0.20527 +540.15,0.00318,540.15,0.2026 +540.2,0.00317,540.2,0.20064 +540.25,0.00316,540.25,0.19895 +540.3,0.00316,540.3,0.19653 +540.35,0.00316,540.35,0.19445 +540.4,0.00316,540.4,0.1926 +540.45,0.00316,540.45,0.19069 +540.5,0.00316,540.5,0.18858 +540.55,0.00316,540.55,0.18695 +540.6,0.00316,540.6,0.18537 +540.65,0.00316,540.65,0.18324 +540.7,0.00315,540.7,0.18149 +540.75,0.00315,540.75,0.18003 +540.8,0.00315,540.8,0.17826 +540.85,0.00315,540.85,0.1767 +540.9,0.00315,540.9,0.17563 +540.95,0.00315,540.95,0.17465 +541,0.00314,541,0.17345 +541.05,0.00314,541.05,0.17267 +541.1,0.00314,541.1,0.1724 +541.15,0.00314,541.15,0.17223 +541.2,0.00313,541.2,0.17231 +541.25,0.00313,541.25,0.17307 +541.3,0.00313,541.3,0.17522 +541.35,0.00313,541.35,0.17883 +541.4,0.00312,541.4,0.18261 +541.45,0.00312,541.45,0.18732 +541.5,0.00312,541.5,0.19467 +541.55,0.00311,541.55,0.20105 +541.6,0.00311,541.6,0.2062 +541.65,0.0031,541.65,0.2132 +541.7,0.0031,541.7,0.21798 +541.75,0.00309,541.75,0.22032 +541.8,0.00309,541.8,0.2216 +541.85,0.00308,541.85,0.22158 +541.9,0.00308,541.9,0.22059 +541.95,0.00307,541.95,0.21887 +542,0.00306,542,0.21571 +542.05,0.00306,542.05,0.2132 +542.1,0.00305,542.1,0.21147 +542.15,0.00305,542.15,0.20861 +542.2,0.00304,542.2,0.20615 +542.25,0.00304,542.25,0.20427 +542.3,0.00303,542.3,0.20202 +542.35,0.00303,542.35,0.19929 +542.4,0.00302,542.4,0.19712 +542.45,0.00301,542.45,0.19559 +542.5,0.00301,542.5,0.19331 +542.55,0.003,542.55,0.19128 +542.6,0.003,542.6,0.18988 +542.65,0.00299,542.65,0.18766 +542.7,0.00299,542.7,0.18548 +542.75,0.00298,542.75,0.18397 +542.8,0.00298,542.8,0.18234 +542.85,0.00297,542.85,0.18033 +542.9,0.00297,542.9,0.1789 +542.95,0.00296,542.95,0.17784 +543,0.00296,543,0.17623 +543.05,0.00296,543.05,0.17517 +543.1,0.00295,543.1,0.17458 +543.15,0.00295,543.15,0.17411 +543.2,0.00294,543.2,0.17398 +543.25,0.00294,543.25,0.17388 +543.3,0.00294,543.3,0.17403 +543.35,0.00293,543.35,0.17412 +543.4,0.00293,543.4,0.17418 +543.45,0.00293,543.45,0.17401 +543.5,0.00292,543.5,0.17371 +543.55,0.00292,543.55,0.17377 +543.6,0.00292,543.6,0.17447 +543.65,0.00292,543.65,0.17608 +543.7,0.00291,543.7,0.17944 +543.75,0.00291,543.75,0.18336 +543.8,0.00291,543.8,0.18741 +543.85,0.00291,543.85,0.19456 +543.9,0.0029,543.9,0.20056 +543.95,0.0029,543.95,0.20488 +544,0.0029,544,0.2099 +544.05,0.0029,544.05,0.21385 +544.1,0.00289,544.1,0.21561 +544.15,0.00289,544.15,0.21614 +544.2,0.00288,544.2,0.21573 +544.25,0.00288,544.25,0.21457 +544.3,0.00288,544.3,0.21314 +544.35,0.00287,544.35,0.21036 +544.4,0.00287,544.4,0.20778 +544.45,0.00286,544.45,0.20611 +544.5,0.00286,544.5,0.20355 +544.55,0.00286,544.55,0.2013 +544.6,0.00285,544.6,0.1997 +544.65,0.00285,544.65,0.19794 +544.7,0.00285,544.7,0.19542 +544.75,0.00285,544.75,0.19334 +544.8,0.00285,544.8,0.19189 +544.85,0.00285,544.85,0.18974 +544.9,0.00285,544.9,0.18766 +544.95,0.00285,544.95,0.18629 +545,0.00285,545,0.1845 +545.05,0.00285,545.05,0.18233 +545.1,0.00285,545.1,0.18095 +545.15,0.00285,545.15,0.17967 +545.2,0.00285,545.2,0.17815 +545.25,0.00285,545.25,0.17707 +545.3,0.00285,545.3,0.17638 +545.35,0.00284,545.35,0.17541 +545.4,0.00283,545.4,0.17504 +545.45,0.00282,545.45,0.17482 +545.5,0.00281,545.5,0.1749 +545.55,0.0028,545.55,0.17496 +545.6,0.00279,545.6,0.17521 +545.65,0.00278,545.65,0.1754 +545.7,0.00276,545.7,0.17527 +545.75,0.00275,545.75,0.17498 +545.8,0.00274,545.8,0.17453 +545.85,0.00273,545.85,0.17384 +545.9,0.00272,545.9,0.17266 +545.95,0.00271,545.95,0.1717 +546,0.00271,546,0.17096 +546.05,0.00271,546.05,0.17048 +546.1,0.00271,546.1,0.17118 +546.15,0.00271,546.15,0.17221 +546.2,0.00271,546.2,0.1757 +546.25,0.00271,546.25,0.17954 +546.3,0.00272,546.3,0.18294 +546.35,0.00272,546.35,0.18901 +546.4,0.00272,546.4,0.19677 +546.45,0.00272,546.45,0.20068 +546.5,0.00272,546.5,0.20445 +546.55,0.00272,546.55,0.20819 +546.6,0.00272,546.6,0.21004 +546.65,0.00271,546.65,0.21048 +546.7,0.0027,546.7,0.20999 +546.75,0.0027,546.75,0.20832 +546.8,0.00269,546.8,0.2067 +546.85,0.00269,546.85,0.20445 +546.9,0.00268,546.9,0.20173 +546.95,0.00268,546.95,0.2 +547,0.00267,547,0.19842 +547.05,0.00267,547.05,0.19565 +547.1,0.00266,547.1,0.19364 +547.15,0.00266,547.15,0.19237 +547.2,0.00265,547.2,0.18995 +547.25,0.00265,547.25,0.18813 +547.3,0.00264,547.3,0.18665 +547.35,0.00264,547.35,0.18524 +547.4,0.00263,547.4,0.18312 +547.45,0.00263,547.45,0.1817 +547.5,0.00262,547.5,0.18058 +547.55,0.00262,547.55,0.1788 +547.6,0.00261,547.6,0.1776 +547.65,0.00261,547.65,0.17676 +547.7,0.0026,547.7,0.17575 +547.75,0.0026,547.75,0.17485 +547.8,0.00259,547.8,0.17471 +547.85,0.00259,547.85,0.17461 +547.9,0.00258,547.9,0.1747 +547.95,0.00258,547.95,0.17496 +548,0.00258,548,0.17542 +548.05,0.00258,548.05,0.1758 +548.1,0.00257,548.1,0.17601 +548.15,0.00257,548.15,0.17603 +548.2,0.00257,548.2,0.17563 +548.25,0.00257,548.25,0.17501 +548.3,0.00257,548.3,0.17415 +548.35,0.00256,548.35,0.17332 +548.4,0.00256,548.4,0.17181 +548.45,0.00256,548.45,0.17038 +548.5,0.00256,548.5,0.16953 +548.55,0.00255,548.55,0.16814 +548.6,0.00254,548.6,0.167 +548.65,0.00254,548.65,0.16662 +548.7,0.00253,548.7,0.16691 +548.75,0.00253,548.75,0.16852 +548.8,0.00252,548.8,0.17041 +548.85,0.00252,548.85,0.17302 +548.9,0.00251,548.9,0.17827 +548.95,0.00251,548.95,0.18303 +549,0.0025,549,0.18655 +549.05,0.0025,549.05,0.19251 +549.1,0.00249,549.1,0.19746 +549.15,0.00249,549.15,0.19972 +549.2,0.00249,549.2,0.20178 +549.25,0.00248,549.25,0.20304 +549.3,0.00248,549.3,0.20272 +549.35,0.00248,549.35,0.20217 +549.4,0.00247,549.4,0.20005 +549.45,0.00247,549.45,0.19811 +549.5,0.00246,549.5,0.19669 +549.55,0.00246,549.55,0.19416 +549.6,0.00246,549.6,0.19219 +549.65,0.00245,549.65,0.19099 +549.7,0.00245,549.7,0.18927 +549.75,0.00245,549.75,0.18714 +549.8,0.00244,549.8,0.18564 +549.85,0.00244,549.85,0.18455 +549.9,0.00244,549.9,0.18255 +549.95,0.00243,549.95,0.18087 +550,0.00243,550,0.18001 +550.05,0.00243,550.05,0.17844 +550.1,0.00242,550.1,0.17656 +550.15,0.00242,550.15,0.17572 +550.2,0.00241,550.2,0.17439 +550.25,0.00241,550.25,0.17333 +550.3,0.00241,550.3,0.17295 +550.35,0.0024,550.35,0.17277 +550.4,0.0024,550.4,0.17298 +550.45,0.0024,550.45,0.17354 +550.5,0.0024,550.5,0.17415 +550.55,0.0024,550.55,0.17498 +550.6,0.0024,550.6,0.17594 +550.65,0.0024,550.65,0.17634 +550.7,0.0024,550.7,0.17638 +550.75,0.0024,550.75,0.17625 +550.8,0.0024,550.8,0.17568 +550.85,0.0024,550.85,0.17512 +550.9,0.0024,550.9,0.17398 +550.95,0.00239,550.95,0.17246 +551,0.00239,551,0.17166 +551.05,0.00239,551.05,0.17019 +551.1,0.00238,551.1,0.16833 +551.15,0.00238,551.15,0.16718 +551.2,0.00237,551.2,0.16628 +551.25,0.00237,551.25,0.1646 +551.3,0.00236,551.3,0.1635 +551.35,0.00236,551.35,0.16272 +551.4,0.00235,551.4,0.16185 +551.45,0.00235,551.45,0.16192 +551.5,0.00234,551.5,0.1627 +551.55,0.00234,551.55,0.16418 +551.6,0.00233,551.6,0.16767 +551.65,0.00233,551.65,0.17179 +551.7,0.00233,551.7,0.17587 +551.75,0.00232,551.75,0.17896 +551.8,0.00232,551.8,0.18628 +551.85,0.00232,551.85,0.18911 +551.9,0.00232,551.9,0.19228 +551.95,0.00231,551.95,0.19461 +552,0.00231,552,0.19543 +552.05,0.00231,552.05,0.19545 +552.1,0.00231,552.1,0.19457 +552.15,0.0023,552.15,0.19329 +552.2,0.0023,552.2,0.19214 +552.25,0.0023,552.25,0.18982 +552.3,0.00229,552.3,0.18785 +552.35,0.00229,552.35,0.18679 +552.4,0.00228,552.4,0.18502 +552.45,0.00228,552.45,0.1828 +552.5,0.00227,552.5,0.18131 +552.55,0.00227,552.55,0.18007 +552.6,0.00226,552.6,0.17794 +552.65,0.00226,552.65,0.17623 +552.7,0.00225,552.7,0.17519 +552.75,0.00225,552.75,0.17319 +552.8,0.00224,552.8,0.17157 +552.85,0.00224,552.85,0.17091 +552.9,0.00223,552.9,0.1702 +552.95,0.00223,552.95,0.16983 +553,0.00222,553,0.16972 +553.05,0.00222,553.05,0.1701 +553.1,0.00222,553.1,0.1714 +553.15,0.00221,553.15,0.17268 +553.2,0.00221,553.2,0.17371 +553.25,0.00221,553.25,0.17501 +553.3,0.0022,553.3,0.1759 +553.35,0.0022,553.35,0.17618 +553.4,0.0022,553.4,0.17606 +553.45,0.00219,553.45,0.17542 +553.5,0.00219,553.5,0.17449 +553.55,0.00219,553.55,0.17356 +553.6,0.00218,553.6,0.17191 +553.65,0.00218,553.65,0.1702 +553.7,0.00217,553.7,0.1692 +553.75,0.00217,553.75,0.16773 +553.8,0.00217,553.8,0.16602 +553.85,0.00216,553.85,0.16477 +553.9,0.00216,553.9,0.16374 +553.95,0.00216,553.95,0.162 +554,0.00215,554,0.16082 +554.05,0.00215,554.05,0.15994 +554.1,0.00215,554.1,0.15852 +554.15,0.00214,554.15,0.15746 +554.2,0.00214,554.2,0.15722 +554.25,0.00213,554.25,0.15745 +554.3,0.00213,554.3,0.15865 +554.35,0.00212,554.35,0.1605 +554.4,0.00212,554.4,0.16246 +554.45,0.00211,554.45,0.16673 +554.5,0.00211,554.5,0.17132 +554.55,0.0021,554.55,0.1747 +554.6,0.0021,554.6,0.17958 +554.65,0.00209,554.65,0.18349 +554.7,0.00209,554.7,0.18544 +554.75,0.00208,554.75,0.18688 +554.8,0.00208,554.8,0.1877 +554.85,0.00207,554.85,0.18736 +554.9,0.00206,554.9,0.18679 +554.95,0.00206,554.95,0.18476 +555,0.00205,555,0.18274 +555.05,0.00205,555.05,0.18138 +555.1,0.00204,555.1,0.17955 +555.15,0.00203,555.15,0.17699 +555.2,0.00203,555.2,0.17578 +555.25,0.00202,555.25,0.17435 +555.3,0.00201,555.3,0.17243 +555.35,0.00201,555.35,0.1709 +555.4,0.002,555.4,0.16973 +555.45,0.002,555.45,0.16787 +555.5,0.00201,555.5,0.16688 +555.55,0.00201,555.55,0.16651 +555.6,0.00201,555.6,0.16661 +555.65,0.00201,555.65,0.16716 +555.7,0.00201,555.7,0.16803 +555.75,0.00202,555.75,0.16934 +555.8,0.00202,555.8,0.17128 +555.85,0.00202,555.85,0.17317 +555.9,0.00202,555.9,0.1743 +555.95,0.00203,555.95,0.17538 +556,0.00203,556,0.17597 +556.05,0.00203,556.05,0.17578 +556.1,0.00202,556.1,0.17526 +556.15,0.00202,556.15,0.17399 +556.2,0.00202,556.2,0.17284 +556.25,0.00201,556.25,0.17168 +556.3,0.00201,556.3,0.16969 +556.35,0.00201,556.35,0.16832 +556.4,0.002,556.4,0.16727 +556.45,0.002,556.45,0.16577 +556.5,0.002,556.5,0.16423 +556.55,0.00199,556.55,0.16323 +556.6,0.00199,556.6,0.16218 +556.65,0.00199,556.65,0.16077 +556.7,0.00198,556.7,0.15974 +556.75,0.00197,556.75,0.15903 +556.8,0.00196,556.8,0.15749 +556.85,0.00195,556.85,0.15634 +556.9,0.00194,556.9,0.15549 +556.95,0.00193,556.95,0.15436 +557,0.00193,557,0.15337 +557.05,0.00192,557.05,0.153 +557.1,0.00191,557.1,0.15312 +557.15,0.0019,557.15,0.15415 +557.2,0.00189,557.2,0.1558 +557.25,0.00188,557.25,0.15764 +557.3,0.00187,557.3,0.1613 +557.35,0.00187,557.35,0.1655 +557.4,0.00187,557.4,0.1682 +557.45,0.00187,557.45,0.17151 +557.5,0.00187,557.5,0.1751 +557.55,0.00188,557.55,0.17689 +557.6,0.00188,557.6,0.17774 +557.65,0.00188,557.65,0.17808 +557.7,0.00188,557.7,0.17758 +557.75,0.00188,557.75,0.17673 +557.8,0.00188,557.8,0.17518 +557.85,0.00188,557.85,0.17313 +557.9,0.00188,557.9,0.17175 +557.95,0.00188,557.95,0.17022 +558,0.00187,558,0.16837 +558.05,0.00187,558.05,0.16698 +558.1,0.00186,558.1,0.16577 +558.15,0.00185,558.15,0.16421 +558.2,0.00185,558.2,0.16297 +558.25,0.00184,558.25,0.16261 +558.3,0.00184,558.3,0.16246 +558.35,0.00183,558.35,0.16308 +558.4,0.00182,558.4,0.16394 +558.45,0.00182,558.45,0.16523 +558.5,0.00181,558.5,0.16772 +558.55,0.00181,558.55,0.16971 +558.6,0.0018,558.6,0.17139 +558.65,0.0018,558.65,0.17342 +558.7,0.00179,558.7,0.17453 +558.75,0.00179,558.75,0.175 +558.8,0.00178,558.8,0.17506 +558.85,0.00178,558.85,0.17451 +558.9,0.00177,558.9,0.1737 +558.95,0.00177,558.95,0.17262 +559,0.00176,559,0.17102 +559.05,0.00176,559.05,0.16965 +559.1,0.00175,559.1,0.16871 +559.15,0.00175,559.15,0.1673 +559.2,0.00174,559.2,0.16543 +559.25,0.00175,559.25,0.1646 +559.3,0.00175,559.3,0.16326 +559.35,0.00175,559.35,0.16165 +559.4,0.00175,559.4,0.1605 +559.45,0.00175,559.45,0.15939 +559.5,0.00175,559.5,0.15773 +559.55,0.00175,559.55,0.15633 +559.6,0.00175,559.6,0.15548 +559.65,0.00175,559.65,0.15425 +559.7,0.00175,559.7,0.15267 +559.75,0.00175,559.75,0.15202 +559.8,0.00175,559.8,0.15084 +559.85,0.00175,559.85,0.14944 +559.9,0.00175,559.9,0.14847 +559.95,0.00175,559.95,0.14764 +560,0.00174,560,0.14735 +560.05,0.00174,560.05,0.14765 +560.1,0.00174,560.1,0.1483 +560.15,0.00173,560.15,0.14981 +560.2,0.00173,560.2,0.15237 +560.25,0.00173,560.25,0.15476 +560.3,0.00172,560.3,0.15751 +560.35,0.00172,560.35,0.16116 +560.4,0.00172,560.4,0.16387 +560.45,0.00171,560.45,0.16552 +560.5,0.00171,560.5,0.16779 +560.55,0.0017,560.55,0.16844 +560.6,0.00169,560.6,0.16842 +560.65,0.00168,560.65,0.16789 +560.7,0.00168,560.7,0.1666 +560.75,0.00167,560.75,0.16543 +560.8,0.00166,560.8,0.16406 +560.85,0.00166,560.85,0.16254 +560.9,0.00165,560.9,0.16117 +560.95,0.00164,560.95,0.15994 +561,0.00163,561,0.15876 +561.05,0.00163,561.05,0.15813 +561.1,0.00162,561.1,0.15803 +561.15,0.00162,561.15,0.15842 +561.2,0.00162,561.2,0.1597 +561.25,0.00162,561.25,0.16132 +561.3,0.00162,561.3,0.16299 +561.35,0.00162,561.35,0.16627 +561.4,0.00162,561.4,0.169 +561.45,0.00162,561.45,0.17075 +561.5,0.00162,561.5,0.17273 +561.55,0.00162,561.55,0.17424 +561.6,0.00162,561.6,0.17453 +561.65,0.00162,561.65,0.17437 +561.7,0.00161,561.7,0.17357 +561.75,0.00161,561.75,0.17255 +561.8,0.00161,561.8,0.1713 +561.85,0.00161,561.85,0.16948 +561.9,0.0016,561.9,0.16775 +561.95,0.0016,561.95,0.16652 +562,0.0016,562,0.16503 +562.05,0.00159,562.05,0.16327 +562.1,0.00159,562.1,0.16205 +562.15,0.00159,562.15,0.16084 +562.2,0.00158,562.2,0.15919 +562.25,0.00158,562.25,0.15789 +562.3,0.00158,562.3,0.15686 +562.35,0.00157,562.35,0.15538 +562.4,0.00157,562.4,0.15396 +562.45,0.00156,562.45,0.15307 +562.5,0.00155,562.5,0.15191 +562.55,0.00154,562.55,0.15035 +562.6,0.00154,562.6,0.14929 +562.65,0.00153,562.65,0.14849 +562.7,0.00152,562.7,0.14717 +562.75,0.00152,562.75,0.14627 +562.8,0.00151,562.8,0.14542 +562.85,0.0015,562.85,0.14429 +562.9,0.00149,562.9,0.14327 +562.95,0.00149,562.95,0.14264 +563,0.00148,563,0.14224 +563.05,0.00148,563.05,0.14206 +563.1,0.00148,563.1,0.14238 +563.15,0.00148,563.15,0.14313 +563.2,0.00147,563.2,0.14499 +563.25,0.00147,563.25,0.14726 +563.3,0.00147,563.3,0.14922 +563.35,0.00147,563.35,0.15195 +563.4,0.00147,563.4,0.15503 +563.45,0.00147,563.45,0.15661 +563.5,0.00146,563.5,0.15783 +563.55,0.00146,563.55,0.15894 +563.6,0.00146,563.6,0.15918 +563.65,0.00146,563.65,0.15907 +563.7,0.00145,563.7,0.15801 +563.75,0.00145,563.75,0.15677 +563.8,0.00144,563.8,0.15577 +563.85,0.00144,563.85,0.1545 +563.9,0.00143,563.9,0.15353 +563.95,0.00143,563.95,0.15314 +564,0.00142,564,0.15329 +564.05,0.00142,564.05,0.15433 +564.1,0.00142,564.1,0.15579 +564.15,0.00141,564.15,0.1574 +564.2,0.00141,564.2,0.16022 +564.25,0.0014,564.25,0.16397 +564.3,0.0014,564.3,0.16623 +564.35,0.0014,564.35,0.16853 +564.4,0.0014,564.4,0.17079 +564.45,0.0014,564.45,0.17167 +564.5,0.00139,564.5,0.17194 +564.55,0.00139,564.55,0.17162 +564.6,0.00139,564.6,0.17061 +564.65,0.00139,564.65,0.1696 +564.7,0.00139,564.7,0.16758 +564.75,0.00139,564.75,0.16583 +564.8,0.00138,564.8,0.16477 +564.85,0.00138,564.85,0.16347 +564.9,0.00138,564.9,0.16161 +564.95,0.00137,564.95,0.16001 +565,0.00137,565,0.15896 +565.05,0.00137,565.05,0.15737 +565.1,0.00136,565.1,0.15594 +565.15,0.00136,565.15,0.15493 +565.2,0.00135,565.2,0.15378 +565.25,0.00135,565.25,0.15229 +565.3,0.00134,565.3,0.15146 +565.35,0.00134,565.35,0.15049 +565.4,0.00133,565.4,0.14936 +565.45,0.00133,565.45,0.14842 +565.5,0.00133,565.5,0.14764 +565.55,0.00132,565.55,0.14647 +565.6,0.00132,565.6,0.14537 +565.65,0.00132,565.65,0.14461 +565.7,0.00132,565.7,0.14349 +565.75,0.00132,565.75,0.14236 +565.8,0.00132,565.8,0.14148 +565.85,0.00131,565.85,0.14067 +565.9,0.00131,565.9,0.13964 +565.95,0.00131,565.95,0.13867 +566,0.00131,566,0.13794 +566.05,0.00131,566.05,0.1371 +566.1,0.0013,566.1,0.13674 +566.15,0.0013,566.15,0.1369 +566.2,0.0013,566.2,0.13741 +566.25,0.00129,566.25,0.13862 +566.3,0.00128,566.3,0.14017 +566.35,0.00128,566.35,0.14153 +566.4,0.00127,566.4,0.14411 +566.45,0.00127,566.45,0.14623 +566.5,0.00126,566.5,0.14759 +566.55,0.00126,566.55,0.14928 +566.6,0.00125,566.6,0.15039 +566.65,0.00124,566.65,0.15058 +566.7,0.00124,566.7,0.15049 +566.75,0.00123,566.75,0.14996 +566.8,0.00123,566.8,0.14936 +566.85,0.00123,566.85,0.14869 +566.9,0.00122,566.9,0.14853 +566.95,0.00122,566.95,0.14899 +567,0.00122,567,0.14971 +567.05,0.00121,567.05,0.15148 +567.1,0.00121,567.1,0.15395 +567.15,0.00121,567.15,0.15632 +567.2,0.00121,567.2,0.1588 +567.25,0.0012,567.25,0.16241 +567.3,0.0012,567.3,0.16487 +567.35,0.0012,567.35,0.16607 +567.4,0.00119,567.4,0.16721 +567.45,0.00119,567.45,0.16734 +567.5,0.00118,567.5,0.16691 +567.55,0.00118,567.55,0.16609 +567.6,0.00118,567.6,0.16427 +567.65,0.00117,567.65,0.16285 +567.7,0.00117,567.7,0.16169 +567.75,0.00116,567.75,0.15989 +567.8,0.00116,567.8,0.15848 +567.85,0.00115,567.85,0.15759 +567.9,0.00115,567.9,0.15606 +567.95,0.00115,567.95,0.15456 +568,0.00114,568,0.15361 +568.05,0.00114,568.05,0.15261 +568.1,0.00113,568.1,0.15144 +568.15,0.00113,568.15,0.15054 +568.2,0.00112,568.2,0.15013 +568.25,0.00112,568.25,0.14883 +568.3,0.00112,568.3,0.14794 +568.35,0.00111,568.35,0.14725 +568.4,0.00111,568.4,0.14629 +568.45,0.0011,568.45,0.14498 +568.5,0.0011,568.5,0.1442 +568.55,0.00109,568.55,0.1434 +568.6,0.00109,568.6,0.14204 +568.65,0.00109,568.65,0.1409 +568.7,0.00108,568.7,0.14027 +568.75,0.00108,568.75,0.13912 +568.8,0.00108,568.8,0.13813 +568.85,0.00108,568.85,0.13751 +568.9,0.00108,568.9,0.13657 +568.95,0.00108,568.95,0.13547 +569,0.00107,569,0.13457 +569.05,0.00107,569.05,0.13398 +569.1,0.00107,569.1,0.13301 +569.15,0.00107,569.15,0.13249 +569.2,0.00107,569.2,0.13211 +569.25,0.00107,569.25,0.13202 +569.3,0.00106,569.3,0.13258 +569.35,0.00106,569.35,0.13318 +569.4,0.00106,569.4,0.13423 +569.45,0.00105,569.45,0.13616 +569.5,0.00105,569.5,0.13765 +569.55,0.00104,569.55,0.13898 +569.6,0.00104,569.6,0.14076 +569.65,0.00103,569.65,0.14193 +569.7,0.00103,569.7,0.14243 +569.75,0.00103,569.75,0.14272 +569.8,0.00102,569.8,0.14256 +569.85,0.00102,569.85,0.14233 +569.9,0.00101,569.9,0.14224 +569.95,0.00101,569.95,0.14273 +570,0.00101,570,0.14382 +570.05,0.001,570.05,0.14486 +570.1,0.001,570.1,0.14762 +570.15,9.98E-04,570.15,0.15061 +570.2,9.95E-04,570.2,0.15302 +570.25,9.93E-04,570.25,0.15599 +570.3,9.90E-04,570.3,0.15903 +570.35,9.87E-04,570.35,0.16054 +570.4,9.84E-04,570.4,0.16133 +570.45,9.81E-04,570.45,0.16183 +570.5,9.78E-04,570.5,0.16142 +570.55,9.75E-04,570.55,0.16094 +570.6,9.74E-04,570.6,0.15936 +570.65,9.72E-04,570.65,0.15779 +570.7,9.71E-04,570.7,0.15668 +570.75,9.69E-04,570.75,0.15527 +570.8,9.67E-04,570.8,0.15394 +570.85,9.66E-04,570.85,0.15298 +570.9,9.64E-04,570.9,0.15205 +570.95,9.63E-04,570.95,0.15107 +571,9.61E-04,571,0.15029 +571.05,9.59E-04,571.05,0.14975 +571.1,9.58E-04,571.1,0.14908 +571.15,9.56E-04,571.15,0.14839 +571.2,9.54E-04,571.2,0.14784 +571.25,9.51E-04,571.25,0.14724 +571.3,9.49E-04,571.3,0.14623 +571.35,9.46E-04,571.35,0.14521 +571.4,9.43E-04,571.4,0.14453 +571.45,9.40E-04,571.45,0.14332 +571.5,9.37E-04,571.5,0.14227 +571.55,9.34E-04,571.55,0.14153 +571.6,9.31E-04,571.6,0.14043 +571.65,9.29E-04,571.65,0.13929 +571.7,9.26E-04,571.7,0.13837 +571.75,9.23E-04,571.75,0.13746 +571.8,9.20E-04,571.8,0.13642 +571.85,9.16E-04,571.85,0.13561 +571.9,9.12E-04,571.9,0.13496 +571.95,9.08E-04,571.95,0.13402 +572,9.04E-04,572,0.13321 +572.05,9.00E-04,572.05,0.13266 +572.1,8.96E-04,572.1,0.13198 +572.15,8.92E-04,572.15,0.13114 +572.2,8.88E-04,572.2,0.13059 +572.25,8.83E-04,572.25,0.13008 +572.3,8.79E-04,572.3,0.1294 +572.35,8.75E-04,572.35,0.12884 +572.4,8.71E-04,572.4,0.12833 +572.45,8.67E-04,572.45,0.12809 +572.5,8.64E-04,572.5,0.1279 +572.55,8.61E-04,572.55,0.12797 +572.6,8.59E-04,572.6,0.12835 +572.65,8.56E-04,572.65,0.1293 +572.7,8.53E-04,572.7,0.13036 +572.75,8.50E-04,572.75,0.13118 +572.8,8.47E-04,572.8,0.13251 +572.85,8.45E-04,572.85,0.13336 +572.9,8.42E-04,572.9,0.13384 +572.95,8.39E-04,572.95,0.1344 +573,8.36E-04,573,0.13499 +573.05,8.33E-04,573.05,0.13554 +573.1,8.29E-04,573.1,0.13647 +573.15,8.24E-04,573.15,0.13809 +573.2,8.19E-04,573.2,0.13983 +573.25,8.13E-04,573.25,0.14163 +573.3,8.08E-04,573.3,0.14516 +573.35,8.03E-04,573.35,0.14836 +573.4,7.97E-04,573.4,0.15039 +573.45,7.92E-04,573.45,0.15279 +573.5,7.86E-04,573.5,0.1544 +573.55,7.81E-04,573.55,0.15493 +573.6,7.76E-04,573.6,0.15499 +573.65,7.70E-04,573.65,0.15448 +573.7,7.65E-04,573.7,0.15354 +573.75,7.64E-04,573.75,0.15276 +573.8,7.64E-04,573.8,0.15133 +573.85,7.63E-04,573.85,0.15033 +573.9,7.63E-04,573.9,0.14967 +573.95,7.63E-04,573.95,0.14906 +574,7.63E-04,574,0.14836 +574.05,7.63E-04,574.05,0.14808 +574.1,7.62E-04,574.1,0.14788 +574.15,7.62E-04,574.15,0.14745 +574.2,7.62E-04,574.2,0.14695 +574.25,7.62E-04,574.25,0.14658 +574.3,7.62E-04,574.3,0.14588 +574.35,7.60E-04,574.35,0.14483 +574.4,7.55E-04,574.4,0.14417 +574.45,7.50E-04,574.45,0.14312 +574.5,7.44E-04,574.5,0.14195 +574.55,7.39E-04,574.55,0.14099 +574.6,7.34E-04,574.6,0.14022 +574.65,7.29E-04,574.65,0.13886 +574.7,7.23E-04,574.7,0.13781 +574.75,7.18E-04,574.75,0.13699 +574.8,7.13E-04,574.8,0.13576 +574.85,7.07E-04,574.85,0.13508 +574.9,7.02E-04,574.9,0.13432 +574.95,6.97E-04,574.95,0.13354 +575,6.93E-04,575,0.13262 +575.05,6.90E-04,575.05,0.13186 +575.1,6.87E-04,575.1,0.1313 +575.15,6.85E-04,575.15,0.13042 +575.2,6.82E-04,575.2,0.12969 +575.25,6.79E-04,575.25,0.12911 +575.3,6.76E-04,575.3,0.12834 +575.35,6.74E-04,575.35,0.12752 +575.4,6.71E-04,575.4,0.12679 +575.45,6.68E-04,575.45,0.1262 +575.5,6.66E-04,575.5,0.12536 +575.55,6.63E-04,575.55,0.12472 +575.6,6.60E-04,575.6,0.12431 +575.65,6.57E-04,575.65,0.12361 +575.7,6.55E-04,575.7,0.12305 +575.75,6.52E-04,575.75,0.12278 +575.8,6.49E-04,575.8,0.12255 +575.85,6.47E-04,575.85,0.12273 +575.9,6.44E-04,575.9,0.12301 +575.95,6.41E-04,575.95,0.12355 +576,6.39E-04,576,0.12442 +576.05,6.36E-04,576.05,0.12526 +576.1,6.33E-04,576.1,0.12595 +576.15,6.30E-04,576.15,0.127 +576.2,6.28E-04,576.2,0.12844 +576.25,6.24E-04,576.25,0.12958 +576.3,6.19E-04,576.3,0.13133 +576.35,6.14E-04,576.35,0.13391 +576.4,6.08E-04,576.4,0.13614 +576.45,6.03E-04,576.45,0.13832 +576.5,5.98E-04,576.5,0.14184 +576.55,5.93E-04,576.55,0.14404 +576.6,5.88E-04,576.6,0.14554 +576.65,5.82E-04,576.65,0.14699 +576.7,5.77E-04,576.7,0.14791 +576.75,5.72E-04,576.75,0.14784 +576.8,5.67E-04,576.8,0.14748 +576.85,5.61E-04,576.85,0.14682 +576.9,5.61E-04,576.9,0.14616 +576.95,5.62E-04,576.95,0.14582 +577,5.63E-04,577,0.14545 +577.05,5.64E-04,577.05,0.14532 +577.1,5.65E-04,577.1,0.14541 +577.15,5.66E-04,577.15,0.14546 +577.2,5.67E-04,577.2,0.14547 +577.25,5.68E-04,577.25,0.1453 +577.3,5.69E-04,577.3,0.14493 +577.35,5.71E-04,577.35,0.1442 +577.4,5.72E-04,577.4,0.14349 +577.45,5.73E-04,577.45,0.14289 +577.5,5.74E-04,577.5,0.14167 +577.55,5.71E-04,577.55,0.14058 +577.6,5.68E-04,577.6,0.13981 +577.65,5.66E-04,577.65,0.13879 +577.7,5.63E-04,577.7,0.13759 +577.75,5.60E-04,577.75,0.13675 +577.8,5.58E-04,577.8,0.13595 +577.85,5.55E-04,577.85,0.13486 +577.9,5.52E-04,577.9,0.13396 +577.95,5.50E-04,577.95,0.1334 +578,5.47E-04,578,0.13251 +578.05,5.44E-04,578.05,0.13149 +578.1,5.42E-04,578.1,0.13086 +578.15,5.37E-04,578.15,0.1302 +578.2,5.31E-04,578.2,0.12933 +578.25,5.24E-04,578.25,0.12863 +578.3,5.18E-04,578.3,0.1281 +578.35,5.12E-04,578.35,0.12711 +578.4,5.05E-04,578.4,0.12626 +578.45,4.99E-04,578.45,0.12572 +578.5,4.92E-04,578.5,0.12502 +578.55,4.86E-04,578.55,0.12418 +578.6,4.80E-04,578.6,0.12388 +578.65,4.73E-04,578.65,0.1233 +578.7,4.67E-04,578.7,0.12247 +578.75,4.60E-04,578.75,0.12191 +578.8,4.60E-04,578.8,0.12146 +578.85,4.61E-04,578.85,0.1208 +578.9,4.63E-04,578.9,0.12034 +578.95,4.64E-04,578.95,0.12002 +579,4.65E-04,579,0.11947 +579.05,4.66E-04,579.05,0.11896 +579.1,4.67E-04,579.1,0.11869 +579.15,4.68E-04,579.15,0.11846 +579.2,4.69E-04,579.2,0.11827 +579.25,4.70E-04,579.25,0.11823 +579.3,4.72E-04,579.3,0.11819 +579.35,4.73E-04,579.35,0.11863 +579.4,4.73E-04,579.4,0.11902 +579.45,4.69E-04,579.45,0.11965 +579.5,4.65E-04,579.5,0.12063 +579.55,4.61E-04,579.55,0.12216 +579.6,4.57E-04,579.6,0.12365 +579.65,4.53E-04,579.65,0.12499 +579.7,4.50E-04,579.7,0.12768 +579.75,4.46E-04,579.75,0.13028 +579.8,4.42E-04,579.8,0.13195 +579.85,4.38E-04,579.85,0.13486 +579.9,4.34E-04,579.9,0.13727 +579.95,4.30E-04,579.95,0.13833 +580,4.26E-04,580,0.13934 +580.05,4.20E-04,580.05,0.14035 +580.1,4.13E-04,580.1,0.1408 +580.15,4.05E-04,580.15,0.14089 +580.2,3.98E-04,580.2,0.14108 +580.25,3.90E-04,580.25,0.14134 +580.3,3.83E-04,580.3,0.14144 +580.35,3.75E-04,580.35,0.14178 +580.4,3.68E-04,580.4,0.14243 +580.45,3.60E-04,580.45,0.14266 +580.5,3.52E-04,580.5,0.14279 +580.55,3.45E-04,580.55,0.14244 +580.6,3.37E-04,580.6,0.1422 +580.65,3.30E-04,580.65,0.14201 +580.7,3.31E-04,580.7,0.14083 +580.75,3.32E-04,580.75,0.13983 +580.8,3.33E-04,580.8,0.1391 +580.85,3.34E-04,580.85,0.13809 +580.9,3.35E-04,580.9,0.13694 +580.95,3.36E-04,580.95,0.13604 +581,3.38E-04,581,0.13547 +581.05,3.39E-04,581.05,0.1343 +581.1,3.40E-04,581.1,0.13327 +581.15,3.41E-04,581.15,0.13271 +581.2,3.42E-04,581.2,0.13172 +581.25,3.43E-04,581.25,0.13079 +581.3,3.43E-04,581.3,0.13031 +581.35,3.39E-04,581.35,0.12958 +581.4,3.35E-04,581.4,0.12863 +581.45,3.31E-04,581.45,0.12778 +581.5,3.28E-04,581.5,0.12746 +581.55,3.24E-04,581.55,0.12637 +581.6,3.20E-04,581.6,0.12574 +581.65,3.16E-04,581.65,0.12524 +581.7,3.13E-04,581.7,0.12445 +581.75,3.09E-04,581.75,0.1238 +581.8,3.05E-04,581.8,0.12322 +581.85,3.01E-04,581.85,0.12278 +581.9,2.97E-04,581.9,0.12199 +581.95,2.95E-04,581.95,0.12151 +582,2.94E-04,582,0.1212 +582.05,2.93E-04,582.05,0.12068 +582.1,2.91E-04,582.1,0.12011 +582.15,2.90E-04,582.15,0.11985 +582.2,2.89E-04,582.2,0.1194 +582.25,2.88E-04,582.25,0.11883 +582.3,2.86E-04,582.3,0.11854 +582.35,2.85E-04,582.35,0.11812 +582.4,2.84E-04,582.4,0.11758 +582.45,2.82E-04,582.45,0.11708 +582.5,2.81E-04,582.5,0.11685 +582.55,2.80E-04,582.55,0.11624 +582.6,2.77E-04,582.6,0.11575 +582.65,2.75E-04,582.65,0.11554 +582.7,2.72E-04,582.7,0.11506 +582.75,2.70E-04,582.75,0.11458 +582.8,2.67E-04,582.8,0.11443 +582.85,2.65E-04,582.85,0.11423 +582.9,2.62E-04,582.9,0.11407 +582.95,2.60E-04,582.95,0.11408 +583,2.57E-04,583,0.11412 +583.05,2.55E-04,583.05,0.11488 +583.1,2.52E-04,583.1,0.11611 +583.15,2.49E-04,583.15,0.11717 +583.2,2.46E-04,583.2,0.11891 +583.25,2.43E-04,583.25,0.12135 +583.3,2.39E-04,583.3,0.12297 +583.35,2.35E-04,583.35,0.1245 +583.4,2.31E-04,583.4,0.12765 +583.45,2.28E-04,583.45,0.12974 +583.5,2.24E-04,583.5,0.13095 +583.55,2.20E-04,583.55,0.13286 +583.6,2.17E-04,583.6,0.13437 +583.65,2.13E-04,583.65,0.13506 +583.7,2.09E-04,583.7,0.13585 +583.75,2.05E-04,583.75,0.13697 +583.8,2.02E-04,583.8,0.13771 +583.85,2.01E-04,583.85,0.13829 +583.9,2.01E-04,583.9,0.13899 +583.95,2.01E-04,583.95,0.13929 +584,2.01E-04,584,0.13931 +584.05,2.01E-04,584.05,0.1391 +584.1,2.01E-04,584.1,0.13861 +584.15,2.01E-04,584.15,0.13826 +584.2,2.01E-04,584.2,0.13752 +584.25,2.01E-04,584.25,0.13629 +584.3,2.01E-04,584.3,0.13551 +584.35,2.01E-04,584.35,0.13498 +584.4,2.00E-04,584.4,0.13381 +584.45,1.99E-04,584.45,0.13284 +584.5,1.93E-04,584.5,0.13226 +584.55,1.87E-04,584.55,0.13136 +584.6,1.81E-04,584.6,0.1304 +584.65,1.75E-04,584.65,0.12999 +584.7,1.68E-04,584.7,0.12939 +584.75,1.62E-04,584.75,0.12835 +584.8,1.56E-04,584.8,0.12762 +584.85,1.50E-04,584.85,0.12714 +584.9,1.44E-04,584.9,0.12626 +584.95,1.38E-04,584.95,0.12548 +585,1.32E-04,585,0.12518 +585.05,1.25E-04,585.05,0.12463 +585.1,1.22E-04,585.1,0.12362 +585.15,1.19E-04,585.15,0.12319 +585.2,1.17E-04,585.2,0.12281 +585.25,1.14E-04,585.25,0.12212 +585.3,1.12E-04,585.3,0.12165 +585.35,1.09E-04,585.35,0.1214 +585.4,1.07E-04,585.4,0.12079 +585.45,1.04E-04,585.45,0.12026 +585.5,1.02E-04,585.5,0.11977 +585.55,9.94E-05,585.55,0.11944 +585.6,9.69E-05,585.6,0.11887 +585.65,9.45E-05,585.65,0.11853 +585.7,9.20E-05,585.7,0.1182 +585.75,9.08E-05,585.75,0.11767 +585.8,8.95E-05,585.8,0.11716 +585.85,8.83E-05,585.85,0.11674 +585.9,8.71E-05,585.9,0.11629 +585.95,8.59E-05,585.95,0.11566 +586,8.46E-05,586,0.1154 +586.05,8.34E-05,586.05,0.115 +586.1,8.22E-05,586.1,0.11436 +586.15,8.09E-05,586.15,0.11389 +586.2,7.97E-05,586.2,0.11364 +586.25,7.85E-05,586.25,0.11313 +586.3,7.72E-05,586.3,0.11278 +586.35,7.52E-05,586.35,0.11249 +586.4,7.15E-05,586.4,0.11219 +586.45,6.79E-05,586.45,0.11175 +586.5,6.43E-05,586.5,0.11147 +586.55,6.06E-05,586.55,0.11121 +586.6,5.70E-05,586.6,0.11076 +586.65,5.33E-05,586.65,0.11055 +586.7,4.97E-05,586.7,0.11049 +586.75,4.61E-05,586.75,0.11058 +586.8,4.24E-05,586.8,0.11116 +586.85,3.88E-05,586.85,0.11185 +586.9,3.51E-05,586.9,0.11281 +586.95,3.15E-05,586.95,0.11465 +587,2.87E-05,587,0.11643 +587.05,2.63E-05,587.05,0.11793 +587.1,2.39E-05,587.1,0.12067 +587.15,2.15E-05,587.15,0.12355 +587.2,1.91E-05,587.2,0.12535 +587.25,1.67E-05,587.25,0.12747 +587.3,1.42E-05,587.3,0.12997 +587.35,1.18E-05,587.35,0.13119 +587.4,9.42E-06,587.4,0.13244 +587.45,7.00E-06,587.45,0.13396 +587.5,4.59E-06,587.5,0.13466 +587.55,2.17E-06,587.55,0.13508 +587.6,-1.21E-07,587.6,0.13522 +587.65,-1.32E-06,587.65,0.13492 +587.7,-2.52E-06,587.7,0.13465 +587.75,-3.72E-06,587.75,0.13403 +587.8,-4.92E-06,587.8,0.13303 +587.85,-6.12E-06,587.85,0.13224 +587.9,-7.33E-06,587.9,0.1317 +587.95,-8.53E-06,587.95,0.13078 +588,-9.73E-06,588,0.13006 +588.05,-1.09E-05,588.05,0.12961 +588.1,-1.21E-05,588.1,0.12864 +588.15,-1.33E-05,588.15,0.12771 +588.2,-1.45E-05,588.2,0.12716 +588.25,-1.75E-05,588.25,0.12641 +588.3,-2.22E-05,588.3,0.12562 +588.35,-2.70E-05,588.35,0.12495 +588.4,-3.18E-05,588.4,0.12455 +588.45,-3.66E-05,588.45,0.12381 +588.5,-4.14E-05,588.5,0.12315 +588.55,-4.62E-05,588.55,0.12266 +588.6,-5.10E-05,588.6,0.12217 +588.65,-5.57E-05,588.65,0.12148 +588.7,-6.05E-05,588.7,0.12113 +588.75,-6.53E-05,588.75,0.12062 +588.8,-7.01E-05,588.8,0.12014 +588.85,-7.49E-05,588.85,0.11962 +588.9,-7.45E-05,588.9,0.11907 +588.95,-7.33E-05,588.95,0.11848 +589,-7.21E-05,589,0.118 +589.05,-7.09E-05,589.05,0.11755 +589.1,-6.97E-05,589.1,0.11703 +589.15,-6.85E-05,589.15,0.11651 +589.2,-6.73E-05,589.2,0.11608 +589.25,-6.61E-05,589.25,0.11561 +589.3,-6.48E-05,589.3,0.11506 +589.35,-6.36E-05,589.35,0.11467 +589.4,-6.24E-05,589.4,0.1144 +589.45,-6.12E-05,589.45,0.11387 +589.5,-6.13E-05,589.5,0.11327 +589.55,-6.61E-05,589.55,0.11295 +589.6,-7.08E-05,589.6,0.11264 +589.65,-7.56E-05,589.65,0.11215 +589.7,-8.03E-05,589.7,0.11186 +589.75,-8.51E-05,589.75,0.11165 +589.8,-8.98E-05,589.8,0.11109 +589.85,-9.46E-05,589.85,0.11072 +589.9,-9.93E-05,589.9,0.11058 +589.95,-1.04E-04,589.95,0.11018 +590,-1.09E-04,590,0.1097 +590.05,-1.14E-04,590.05,0.10949 +590.1,-1.18E-04,590.1,0.10921 +590.15,-1.19E-04,590.15,0.10892 +590.2,-1.18E-04,590.2,0.10862 +590.25,-1.17E-04,590.25,0.1083 +590.3,-1.16E-04,590.3,0.10796 +590.35,-1.15E-04,590.35,0.10776 +590.4,-1.13E-04,590.4,0.10762 +590.45,-1.12E-04,590.45,0.10746 +590.5,-1.11E-04,590.5,0.10771 +590.55,-1.10E-04,590.55,0.10818 +590.6,-1.09E-04,590.6,0.10889 +590.65,-1.07E-04,590.65,0.11045 +590.7,-1.06E-04,590.7,0.11197 +590.75,-1.05E-04,590.75,0.11351 +590.8,-1.12E-04,590.8,0.11649 +590.85,-1.19E-04,590.85,0.11953 +590.9,-1.26E-04,590.9,0.1217 +590.95,-1.33E-04,590.95,0.12451 +591,-1.40E-04,591,0.12716 +591.05,-1.47E-04,591.05,0.12866 +591.1,-1.54E-04,591.1,0.1295 +591.15,-1.61E-04,591.15,0.1304 +591.2,-1.69E-04,591.2,0.13062 +591.25,-1.76E-04,591.25,0.13058 +591.3,-1.83E-04,591.3,0.1303 +591.35,-1.90E-04,591.35,0.12974 +591.4,-1.95E-04,591.4,0.12929 +591.45,-1.96E-04,591.45,0.1287 +591.5,-1.97E-04,591.5,0.12791 +591.55,-1.98E-04,591.55,0.12724 +591.6,-1.99E-04,591.6,0.12679 +591.65,-2.00E-04,591.65,0.12597 +591.7,-2.02E-04,591.7,0.12534 +591.75,-2.03E-04,591.75,0.1248 +591.8,-2.04E-04,591.8,0.12422 +591.85,-2.05E-04,591.85,0.12335 +591.9,-2.06E-04,591.9,0.12292 +591.95,-2.07E-04,591.95,0.12232 +592,-2.08E-04,592,0.12158 +592.05,-2.09E-04,592.05,0.12122 +592.1,-2.11E-04,592.1,0.1207 +592.15,-2.12E-04,592.15,0.12005 +592.2,-2.13E-04,592.2,0.11952 +592.25,-2.14E-04,592.25,0.11904 +592.3,-2.15E-04,592.3,0.11854 +592.35,-2.16E-04,592.35,0.11793 +592.4,-2.17E-04,592.4,0.11748 +592.45,-2.18E-04,592.45,0.11709 +592.5,-2.20E-04,592.5,0.11638 +592.55,-2.21E-04,592.55,0.11604 +592.6,-2.22E-04,592.6,0.11567 +592.65,-2.23E-04,592.65,0.11497 +592.7,-2.25E-04,592.7,0.1146 +592.75,-2.28E-04,592.75,0.11427 +592.8,-2.30E-04,592.8,0.11375 +592.85,-2.32E-04,592.85,0.11324 +592.9,-2.35E-04,592.9,0.11291 +592.95,-2.37E-04,592.95,0.11247 +593,-2.39E-04,593,0.11215 +593.05,-2.42E-04,593.05,0.11163 +593.1,-2.44E-04,593.1,0.1114 +593.15,-2.46E-04,593.15,0.11099 +593.2,-2.48E-04,593.2,0.11063 +593.25,-2.51E-04,593.25,0.11028 +593.3,-2.55E-04,593.3,0.11002 +593.35,-2.60E-04,593.35,0.10965 +593.4,-2.66E-04,593.4,0.10923 +593.45,-2.72E-04,593.45,0.10908 +593.5,-2.78E-04,593.5,0.10868 +593.55,-2.84E-04,593.55,0.1084 +593.6,-2.89E-04,593.6,0.10815 +593.65,-2.95E-04,593.65,0.10779 +593.7,-3.01E-04,593.7,0.10752 +593.75,-3.07E-04,593.75,0.10735 +593.8,-3.13E-04,593.8,0.10715 +593.85,-3.18E-04,593.85,0.10678 +593.9,-3.24E-04,593.9,0.10651 +593.95,-3.23E-04,593.95,0.10634 +594,-3.21E-04,594,0.10612 +594.05,-3.18E-04,594.05,0.10588 +594.1,-3.16E-04,594.1,0.10572 +594.15,-3.13E-04,594.15,0.10546 +594.2,-3.11E-04,594.2,0.10535 +594.25,-3.09E-04,594.25,0.1052 +594.3,-3.06E-04,594.3,0.10531 +594.35,-3.04E-04,594.35,0.10607 +594.4,-3.01E-04,594.4,0.10695 +594.45,-2.99E-04,594.45,0.10791 +594.5,-2.97E-04,594.5,0.11006 +594.55,-2.95E-04,594.55,0.11266 +594.6,-2.98E-04,594.6,0.11471 +594.65,-3.00E-04,594.65,0.11728 +594.7,-3.02E-04,594.7,0.12022 +594.75,-3.04E-04,594.75,0.12207 +594.8,-3.07E-04,594.8,0.12329 +594.85,-3.09E-04,594.85,0.12505 +594.9,-3.11E-04,594.9,0.12583 +594.95,-3.13E-04,594.95,0.1261 +595,-3.16E-04,595,0.12619 +595.05,-3.18E-04,595.05,0.12592 +595.1,-3.20E-04,595.1,0.12557 +595.15,-3.22E-04,595.15,0.12503 +595.2,-3.25E-04,595.2,0.12437 +595.25,-3.27E-04,595.25,0.12379 +595.3,-3.29E-04,595.3,0.12329 +595.35,-3.31E-04,595.35,0.12258 +595.4,-3.34E-04,595.4,0.12192 +595.45,-3.36E-04,595.45,0.12152 +595.5,-3.38E-04,595.5,0.12087 +595.55,-3.40E-04,595.55,0.12019 +595.6,-3.43E-04,595.6,0.11967 +595.65,-3.45E-04,595.65,0.11915 +595.7,-3.47E-04,595.7,0.11855 +595.75,-3.50E-04,595.75,0.11805 +595.8,-3.52E-04,595.8,0.1176 +595.85,-3.53E-04,595.85,0.11707 +595.9,-3.54E-04,595.9,0.11651 +595.95,-3.55E-04,595.95,0.11615 +596,-3.56E-04,596,0.11562 +596.05,-3.57E-04,596.05,0.11491 +596.1,-3.58E-04,596.1,0.11467 +596.15,-3.59E-04,596.15,0.11435 +596.2,-3.60E-04,596.2,0.11383 +596.25,-3.61E-04,596.25,0.1133 +596.3,-3.63E-04,596.3,0.11303 +596.35,-3.64E-04,596.35,0.11257 +596.4,-3.65E-04,596.4,0.11212 +596.45,-3.68E-04,596.45,0.11185 +596.5,-3.75E-04,596.5,0.11143 +596.55,-3.82E-04,596.55,0.11097 +596.6,-3.88E-04,596.6,0.11065 +596.65,-3.95E-04,596.65,0.11041 +596.7,-4.02E-04,596.7,0.10999 +596.75,-4.09E-04,596.75,0.10963 +596.8,-4.16E-04,596.8,0.10938 +596.85,-4.23E-04,596.85,0.10916 +596.9,-4.30E-04,596.9,0.10862 +596.95,-4.36E-04,596.95,0.10841 +597,-4.43E-04,597,0.10808 +597.05,-4.50E-04,597.05,0.10773 +597.1,-4.50E-04,597.1,0.10745 +597.15,-4.48E-04,597.15,0.10717 +597.2,-4.45E-04,597.2,0.10688 +597.25,-4.43E-04,597.25,0.1067 +597.3,-4.40E-04,597.3,0.10641 +597.35,-4.38E-04,597.35,0.10616 +597.4,-4.36E-04,597.4,0.10598 +597.45,-4.33E-04,597.45,0.10568 +597.5,-4.31E-04,597.5,0.10553 +597.55,-4.28E-04,597.55,0.10519 +597.6,-4.26E-04,597.6,0.10498 +597.65,-4.24E-04,597.65,0.10481 +597.7,-4.22E-04,597.7,0.10444 +597.75,-4.27E-04,597.75,0.10427 +597.8,-4.31E-04,597.8,0.10406 +597.85,-4.36E-04,597.85,0.10395 +597.9,-4.40E-04,597.9,0.10368 +597.95,-4.45E-04,597.95,0.10351 +598,-4.49E-04,598,0.10342 +598.05,-4.54E-04,598.05,0.10335 +598.1,-4.58E-04,598.1,0.10346 +598.15,-4.63E-04,598.15,0.10368 +598.2,-4.67E-04,598.2,0.10438 +598.25,-4.72E-04,598.25,0.10579 +598.3,-4.76E-04,598.3,0.10697 +598.35,-4.80E-04,598.35,0.10899 +598.4,-4.84E-04,598.4,0.11174 +598.45,-4.87E-04,598.45,0.11378 +598.5,-4.90E-04,598.5,0.11542 +598.55,-4.94E-04,598.55,0.11813 +598.6,-4.97E-04,598.6,0.12 +598.65,-5.00E-04,598.65,0.12076 +598.7,-5.04E-04,598.7,0.12157 +598.75,-5.07E-04,598.75,0.1221 +598.8,-5.10E-04,598.8,0.12193 +598.85,-5.14E-04,598.85,0.12176 +598.9,-5.17E-04,598.9,0.12108 +598.95,-5.20E-04,598.95,0.12057 +599,-5.21E-04,599,0.12014 +599.05,-5.20E-04,599.05,0.11944 +599.1,-5.20E-04,599.1,0.11885 +599.15,-5.20E-04,599.15,0.11852 +599.2,-5.20E-04,599.2,0.11789 +599.25,-5.20E-04,599.25,0.11727 +599.3,-5.20E-04,599.3,0.11678 +599.35,-5.20E-04,599.35,0.11644 +599.4,-5.20E-04,599.4,0.1158 +599.45,-5.20E-04,599.45,0.11534 +599.5,-5.20E-04,599.5,0.11497 +599.55,-5.19E-04,599.55,0.11446 +599.6,-5.19E-04,599.6,0.11397 +599.65,-5.19E-04,599.65,0.11358 +599.7,-5.19E-04,599.7,0.11313 +599.75,-5.19E-04,599.75,0.11263 +599.8,-5.19E-04,599.8,0.11222 +599.85,-5.19E-04,599.85,0.11205 +599.9,-5.19E-04,599.9,0.11151 +599.95,-5.19E-04,599.95,0.11113 +600,-5.18E-04,600,0.11077 +600.05,-5.18E-04,600.05,0.11034 +600.1,-5.18E-04,600.1,0.11001 +600.15,-5.18E-04,600.15,0.10981 +600.2,-5.18E-04,600.2,0.10934 +600.25,-5.20E-04,600.25,0.10898 +600.3,-5.23E-04,600.3,0.10865 +600.35,-5.27E-04,600.35,0.10826 +600.4,-5.30E-04,600.4,0.10797 +600.45,-5.33E-04,600.45,0.10769 +600.5,-5.37E-04,600.5,0.10743 +600.55,-5.40E-04,600.55,0.10718 +600.6,-5.43E-04,600.6,0.1068 +600.65,-5.46E-04,600.65,0.10663 +600.7,-5.50E-04,600.7,0.10636 +600.75,-5.53E-04,600.75,0.10603 +600.8,-5.56E-04,600.8,0.10578 +600.85,-5.60E-04,600.85,0.10565 +600.9,-5.61E-04,600.9,0.10533 +600.95,-5.62E-04,600.95,0.10502 +601,-5.63E-04,601,0.10483 +601.05,-5.64E-04,601.05,0.10449 +601.1,-5.65E-04,601.1,0.10436 +601.15,-5.66E-04,601.15,0.10416 +601.2,-5.67E-04,601.2,0.10399 +601.25,-5.68E-04,601.25,0.10377 +601.3,-5.69E-04,601.3,0.10349 +601.35,-5.70E-04,601.35,0.10339 +601.4,-5.71E-04,601.4,0.10319 +601.45,-5.72E-04,601.45,0.10296 +601.5,-5.73E-04,601.5,0.1029 +601.55,-5.74E-04,601.55,0.10264 +601.6,-5.75E-04,601.6,0.10247 +601.65,-5.76E-04,601.65,0.10234 +601.7,-5.77E-04,601.7,0.10214 +601.75,-5.78E-04,601.75,0.10196 +601.8,-5.79E-04,601.8,0.10187 +601.85,-5.80E-04,601.85,0.10179 +601.9,-5.81E-04,601.9,0.10185 +601.95,-5.82E-04,601.95,0.10224 +602,-5.83E-04,602,0.10264 +602.05,-5.84E-04,602.05,0.10345 +602.1,-5.85E-04,602.1,0.10496 +602.15,-5.86E-04,602.15,0.10633 +602.2,-5.87E-04,602.2,0.10749 +602.25,-5.88E-04,602.25,0.10999 +602.3,-5.89E-04,602.3,0.11224 +602.35,-5.90E-04,602.35,0.11353 +602.4,-5.91E-04,602.4,0.1151 +602.45,-5.92E-04,602.45,0.11644 +602.5,-5.93E-04,602.5,0.11696 +602.55,-5.94E-04,602.55,0.11723 +602.6,-5.95E-04,602.6,0.11735 +602.65,-5.96E-04,602.65,0.11721 +602.7,-5.97E-04,602.7,0.11689 +602.75,-5.99E-04,602.75,0.11654 +602.8,-6.02E-04,602.8,0.11612 +602.85,-6.05E-04,602.85,0.11582 +602.9,-6.09E-04,602.9,0.11539 +602.95,-6.12E-04,602.95,0.1148 +603,-6.15E-04,603,0.11451 +603.05,-6.18E-04,603.05,0.11405 +603.1,-6.22E-04,603.1,0.11357 +603.15,-6.25E-04,603.15,0.11323 +603.2,-6.28E-04,603.2,0.11294 +603.25,-6.31E-04,603.25,0.11247 +603.3,-6.35E-04,603.3,0.11206 +603.35,-6.38E-04,603.35,0.11163 +603.4,-6.40E-04,603.4,0.11131 +603.45,-6.41E-04,603.45,0.11084 +603.5,-6.42E-04,603.5,0.11056 +603.55,-6.43E-04,603.55,0.11026 +603.6,-6.44E-04,603.6,0.10973 +603.65,-6.45E-04,603.65,0.10938 +603.7,-6.46E-04,603.7,0.1091 +603.75,-6.47E-04,603.75,0.10879 +603.8,-6.48E-04,603.8,0.10835 +603.85,-6.49E-04,603.85,0.10806 +603.9,-6.50E-04,603.9,0.1078 +603.95,-6.51E-04,603.95,0.10742 +604,-6.52E-04,604,0.10717 +604.05,-6.54E-04,604.05,0.10694 +604.1,-6.56E-04,604.1,0.1066 +604.15,-6.58E-04,604.15,0.10633 +604.2,-6.60E-04,604.2,0.10617 +604.25,-6.62E-04,604.25,0.10585 +604.3,-6.64E-04,604.3,0.10561 +604.35,-6.66E-04,604.35,0.10529 +604.4,-6.69E-04,604.4,0.10516 +604.45,-6.71E-04,604.45,0.10486 +604.5,-6.73E-04,604.5,0.10462 +604.55,-6.75E-04,604.55,0.10454 +604.6,-6.77E-04,604.6,0.10421 +604.65,-6.79E-04,604.65,0.10399 +604.7,-6.83E-04,604.7,0.10383 +604.75,-6.86E-04,604.75,0.10357 +604.8,-6.89E-04,604.8,0.10336 +604.85,-6.92E-04,604.85,0.10312 +604.9,-6.96E-04,604.9,0.10308 +604.95,-6.99E-04,604.95,0.10283 +605,-7.02E-04,605,0.10261 +605.05,-7.05E-04,605.05,0.10252 +605.1,-7.08E-04,605.1,0.10217 +605.15,-7.12E-04,605.15,0.10213 +605.2,-7.15E-04,605.2,0.10203 +605.25,-7.18E-04,605.25,0.1019 +605.3,-7.21E-04,605.3,0.10166 +605.35,-7.23E-04,605.35,0.10146 +605.4,-7.25E-04,605.4,0.10136 +605.45,-7.27E-04,605.45,0.10128 +605.5,-7.29E-04,605.5,0.10116 +605.55,-7.31E-04,605.55,0.10103 +605.6,-7.33E-04,605.6,0.1009 +605.65,-7.35E-04,605.65,0.10068 +605.7,-7.37E-04,605.7,0.10063 +605.75,-7.39E-04,605.75,0.10063 +605.8,-7.42E-04,605.8,0.10075 +605.85,-7.44E-04,605.85,0.10081 +605.9,-7.46E-04,605.9,0.1011 +605.95,-7.46E-04,605.95,0.10201 +606,-7.45E-04,606,0.10307 +606.05,-7.45E-04,606.05,0.10397 +606.1,-7.45E-04,606.1,0.10533 +606.15,-7.45E-04,606.15,0.10708 +606.2,-7.45E-04,606.2,0.10841 +606.25,-7.45E-04,606.25,0.10952 +606.3,-7.45E-04,606.3,0.11093 +606.35,-7.44E-04,606.35,0.11188 +606.4,-7.44E-04,606.4,0.11243 +606.45,-7.44E-04,606.45,0.1129 +606.5,-7.44E-04,606.5,0.11314 +606.55,-7.45E-04,606.55,0.11323 +606.6,-7.48E-04,606.6,0.11314 +606.65,-7.51E-04,606.65,0.11298 +606.7,-7.55E-04,606.7,0.11294 +606.75,-7.58E-04,606.75,0.1126 +606.8,-7.61E-04,606.8,0.11229 +606.85,-7.64E-04,606.85,0.11194 +606.9,-7.67E-04,606.9,0.11178 +606.95,-7.71E-04,606.95,0.11138 +607,-7.74E-04,607,0.11069 +607.05,-7.77E-04,607.05,0.11053 +607.1,-7.80E-04,607.1,0.11015 +607.15,-7.83E-04,607.15,0.10969 +607.2,-7.86E-04,607.2,0.10949 +607.25,-7.90E-04,607.25,0.10919 +607.3,-7.93E-04,607.3,0.10881 +607.35,-7.96E-04,607.35,0.10843 +607.4,-7.99E-04,607.4,0.10826 +607.45,-8.02E-04,607.45,0.10784 +607.5,-8.05E-04,607.5,0.10741 +607.55,-8.09E-04,607.55,0.10725 +607.6,-8.12E-04,607.6,0.10706 +607.65,-8.15E-04,607.65,0.10671 +607.7,-8.18E-04,607.7,0.10635 +607.75,-8.21E-04,607.75,0.10626 +607.8,-8.24E-04,607.8,0.10585 +607.85,-8.21E-04,607.85,0.10555 +607.9,-8.19E-04,607.9,0.10527 +607.95,-8.16E-04,607.95,0.10503 +608,-8.14E-04,608,0.10479 +608.05,-8.12E-04,608.05,0.10466 +608.1,-8.09E-04,608.1,0.10447 +608.15,-8.07E-04,608.15,0.10416 +608.2,-8.05E-04,608.2,0.10395 +608.25,-8.02E-04,608.25,0.10384 +608.3,-8.00E-04,608.3,0.10358 +608.35,-7.98E-04,608.35,0.10327 +608.4,-7.95E-04,608.4,0.10309 +608.45,-7.95E-04,608.45,0.10294 +608.5,-7.97E-04,608.5,0.10282 +608.55,-7.99E-04,608.55,0.10265 +608.6,-8.01E-04,608.6,0.10249 +608.65,-8.03E-04,608.65,0.10223 +608.7,-8.05E-04,608.7,0.10204 +608.75,-8.07E-04,608.75,0.10191 +608.8,-8.10E-04,608.8,0.10176 +608.85,-8.12E-04,608.85,0.10156 +608.9,-8.14E-04,608.9,0.10147 +608.95,-8.16E-04,608.95,0.10128 +609,-8.18E-04,609,0.10105 +609.05,-8.20E-04,609.05,0.10088 +609.1,-8.21E-04,609.1,0.10087 +609.15,-8.22E-04,609.15,0.1007 +609.2,-8.23E-04,609.2,0.10055 +609.25,-8.24E-04,609.25,0.10041 +609.3,-8.25E-04,609.3,0.10029 +609.35,-8.26E-04,609.35,0.10022 +609.4,-8.27E-04,609.4,0.10007 +609.45,-8.28E-04,609.45,0.1 +609.5,-8.28E-04,609.5,0.09983 +609.55,-8.29E-04,609.55,0.09979 +609.6,-8.30E-04,609.6,0.09968 +609.65,-8.31E-04,609.65,0.09961 +609.7,-8.33E-04,609.7,0.09964 +609.75,-8.36E-04,609.75,0.09978 +609.8,-8.39E-04,609.8,0.10017 +609.85,-8.42E-04,609.85,0.10066 +609.9,-8.45E-04,609.9,0.10125 +609.95,-8.48E-04,609.95,0.10182 +610,-8.52E-04,610,0.10309 +610.05,-8.55E-04,610.05,0.1042 +610.1,-8.58E-04,610.1,0.10506 +610.15,-8.61E-04,610.15,0.10633 +610.2,-8.64E-04,610.2,0.10744 +610.25,-8.67E-04,610.25,0.10806 +610.3,-8.70E-04,610.3,0.10872 +610.35,-8.73E-04,610.35,0.10928 +610.4,-8.75E-04,610.4,0.10956 +610.45,-8.77E-04,610.45,0.10961 +610.5,-8.79E-04,610.5,0.10956 +610.55,-8.81E-04,610.55,0.10955 +610.6,-8.83E-04,610.6,0.10943 +610.65,-8.85E-04,610.65,0.10925 +610.7,-8.87E-04,610.7,0.10906 +610.75,-8.89E-04,610.75,0.10888 +610.8,-8.91E-04,610.8,0.10861 +610.85,-8.93E-04,610.85,0.10835 +610.9,-8.95E-04,610.9,0.10815 +610.95,-8.97E-04,610.95,0.10797 +611,-8.98E-04,611,0.10761 +611.05,-8.99E-04,611.05,0.10725 +611.1,-9.00E-04,611.1,0.107 +611.15,-9.01E-04,611.15,0.1067 +611.2,-9.01E-04,611.2,0.1064 +611.25,-9.02E-04,611.25,0.10613 +611.3,-9.03E-04,611.3,0.10592 +611.35,-9.04E-04,611.35,0.10556 +611.4,-9.05E-04,611.4,0.10528 +611.45,-9.06E-04,611.45,0.10516 +611.5,-9.07E-04,611.5,0.10488 +611.55,-9.08E-04,611.55,0.10458 +611.6,-9.10E-04,611.6,0.10442 +611.65,-9.13E-04,611.65,0.10411 +611.7,-9.16E-04,611.7,0.10391 +611.75,-9.19E-04,611.75,0.1037 +611.8,-9.22E-04,611.8,0.10356 +611.85,-9.25E-04,611.85,0.10331 +611.9,-9.28E-04,611.9,0.10309 +611.95,-9.31E-04,611.95,0.10301 +612,-9.34E-04,612,0.10276 +612.05,-9.38E-04,612.05,0.10244 +612.1,-9.41E-04,612.1,0.10245 +612.15,-9.44E-04,612.15,0.10226 +612.2,-9.47E-04,612.2,0.10205 +612.25,-9.45E-04,612.25,0.10186 +612.3,-9.41E-04,612.3,0.10171 +612.35,-9.38E-04,612.35,0.10151 +612.4,-9.35E-04,612.4,0.10131 +612.45,-9.31E-04,612.45,0.10127 +612.5,-9.28E-04,612.5,0.10105 +612.55,-9.24E-04,612.55,0.10089 +612.6,-9.21E-04,612.6,0.10073 +612.65,-9.17E-04,612.65,0.10059 +612.7,-9.14E-04,612.7,0.10048 +612.75,-9.10E-04,612.75,0.1003 +612.8,-9.07E-04,612.8,0.10028 +612.85,-9.05E-04,612.85,0.10016 +612.9,-9.08E-04,612.9,0.09996 +612.95,-9.11E-04,612.95,0.09992 +613,-9.14E-04,613,0.0998 +613.05,-9.17E-04,613.05,0.0997 +613.1,-9.20E-04,613.1,0.09955 +613.15,-9.23E-04,613.15,0.09952 +613.2,-9.26E-04,613.2,0.09931 +613.25,-9.29E-04,613.25,0.09924 +613.3,-9.32E-04,613.3,0.09916 +613.35,-9.36E-04,613.35,0.0991 +613.4,-9.39E-04,613.4,0.09893 +613.45,-9.42E-04,613.45,0.0989 +613.5,-9.43E-04,613.5,0.09883 +613.55,-9.43E-04,613.55,0.09882 +613.6,-9.43E-04,613.6,0.09881 +613.65,-9.43E-04,613.65,0.09887 +613.7,-9.42E-04,613.7,0.09908 +613.75,-9.42E-04,613.75,0.09945 +613.8,-9.42E-04,613.8,0.09968 +613.85,-9.42E-04,613.85,0.10029 +613.9,-9.42E-04,613.9,0.10105 +613.95,-9.42E-04,613.95,0.1016 +614,-9.41E-04,614,0.10221 +614.05,-9.41E-04,614.05,0.10316 +614.1,-9.41E-04,614.1,0.10385 +614.15,-9.44E-04,614.15,0.10419 +614.2,-9.47E-04,614.2,0.10489 +614.25,-9.50E-04,614.25,0.10535 +614.3,-9.53E-04,614.3,0.10555 +614.35,-9.56E-04,614.35,0.10607 +614.4,-9.59E-04,614.4,0.10634 +614.45,-9.62E-04,614.45,0.10656 +614.5,-9.65E-04,614.5,0.10659 +614.55,-9.68E-04,614.55,0.10674 +614.6,-9.71E-04,614.6,0.10678 +614.65,-9.74E-04,614.65,0.10657 +614.7,-9.78E-04,614.7,0.10664 +614.75,-9.81E-04,614.75,0.10625 +614.8,-9.85E-04,614.8,0.10611 +614.85,-9.89E-04,614.85,0.10599 +614.9,-9.93E-04,614.9,0.10565 +614.95,-9.97E-04,614.95,0.10561 +615,-0.001,615,0.10537 +615.05,-0.00101,615.05,0.10518 +615.1,-0.00101,615.1,0.105 +615.15,-0.00101,615.15,0.1049 +615.2,-0.00102,615.2,0.10461 +615.25,-0.00102,615.25,0.10441 +615.3,-0.00103,615.3,0.10425 +615.35,-0.00103,615.35,0.10406 +615.4,-0.00103,615.4,0.10373 +615.45,-0.00103,615.45,0.10356 +615.5,-0.00103,615.5,0.10348 +615.55,-0.00104,615.55,0.1032 +615.6,-0.00104,615.6,0.10304 +615.65,-0.00104,615.65,0.10288 +615.7,-0.00104,615.7,0.10262 +615.75,-0.00104,615.75,0.10246 +615.8,-0.00104,615.8,0.10227 +615.85,-0.00104,615.85,0.10216 +615.9,-0.00104,615.9,0.10191 +615.95,-0.00104,615.95,0.10187 +616,-0.00104,616,0.10178 +616.05,-0.00104,616.05,0.10144 +616.1,-0.00104,616.1,0.10135 +616.15,-0.00104,616.15,0.10131 +616.2,-0.00104,616.2,0.10106 +616.25,-0.00104,616.25,0.10083 +616.3,-0.00104,616.3,0.10075 +616.35,-0.00104,616.35,0.1007 +616.4,-0.00104,616.4,0.10052 +616.45,-0.00104,616.45,0.10044 +616.5,-0.00104,616.5,0.10028 +616.55,-0.00104,616.55,0.10014 +616.6,-0.00104,616.6,0.10002 +616.65,-0.00104,616.65,0.09996 +616.7,-0.00104,616.7,0.09983 +616.75,-0.00104,616.75,0.09973 +616.8,-0.00104,616.8,0.09962 +616.85,-0.00104,616.85,0.09948 +616.9,-0.00105,616.9,0.0994 +616.95,-0.00105,616.95,0.09935 +617,-0.00105,617,0.09923 +617.05,-0.00105,617.05,0.09913 +617.1,-0.00105,617.1,0.09904 +617.15,-0.00105,617.15,0.09895 +617.2,-0.00105,617.2,0.09886 +617.25,-0.00105,617.25,0.09878 +617.3,-0.00105,617.3,0.09866 +617.35,-0.00106,617.35,0.09867 +617.4,-0.00106,617.4,0.09861 +617.45,-0.00106,617.45,0.09846 +617.5,-0.00106,617.5,0.09844 +617.55,-0.00106,617.55,0.09828 +617.6,-0.00107,617.6,0.09829 +617.65,-0.00107,617.65,0.09827 +617.7,-0.00107,617.7,0.09824 +617.75,-0.00107,617.75,0.09823 +617.8,-0.00107,617.8,0.09821 +617.85,-0.00108,617.85,0.0983 +617.9,-0.00108,617.9,0.09855 +617.95,-0.00108,617.95,0.09868 +618,-0.00108,618,0.09872 +618.05,-0.00108,618.05,0.09912 +618.1,-0.00108,618.1,0.09971 +618.15,-0.00109,618.15,0.0999 +618.2,-0.00109,618.2,0.10038 +618.25,-0.00109,618.25,0.1011 +618.3,-0.00109,618.3,0.10143 +618.35,-0.00109,618.35,0.10171 +618.4,-0.0011,618.4,0.1026 +618.45,-0.0011,618.45,0.10293 +618.5,-0.0011,618.5,0.10316 +618.55,-0.0011,618.55,0.10331 +618.6,-0.0011,618.6,0.10355 +618.65,-0.00111,618.65,0.10368 +618.7,-0.00111,618.7,0.10364 +618.75,-0.00111,618.75,0.10375 +618.8,-0.00111,618.8,0.1038 +618.85,-0.00111,618.85,0.10385 +618.9,-0.00112,618.9,0.10395 +618.95,-0.00112,618.95,0.10413 +619,-0.00112,619,0.10411 +619.05,-0.00112,619.05,0.10408 +619.1,-0.00112,619.1,0.10404 +619.15,-0.00113,619.15,0.10395 +619.2,-0.00113,619.2,0.10391 +619.25,-0.00113,619.25,0.10365 +619.3,-0.00113,619.3,0.10345 +619.35,-0.00113,619.35,0.10331 +619.4,-0.00112,619.4,0.10312 +619.45,-0.00112,619.45,0.1029 +619.5,-0.00112,619.5,0.10278 +619.55,-0.00112,619.55,0.10272 +619.6,-0.00112,619.6,0.10246 +619.65,-0.00112,619.65,0.10225 +619.7,-0.00112,619.7,0.1022 +619.75,-0.00112,619.75,0.10204 +619.8,-0.00113,619.8,0.10183 +619.85,-0.00113,619.85,0.10168 +619.9,-0.00114,619.9,0.1016 +619.95,-0.00114,619.95,0.10144 +620,-0.00115,620,0.10147 diff --git a/lessons/exercises/exercise_1/proj_2.txt b/lessons/exercises/exercise_1/proj_2.txt new file mode 100644 index 0000000..eb45e5c --- /dev/null +++ b/lessons/exercises/exercise_1/proj_2.txt @@ -0,0 +1,2402 @@ +Wavelength(nm) Baseline Wavelength(nm) iodine_sample +500 0.00714 500 0.19751 +500.05 0.00712 500.05 0.19793 +500.1 0.00711 500.1 0.19788 +500.15 0.00709 500.15 0.19811 +500.2 0.00707 500.2 0.19812 +500.25 0.00706 500.25 0.19816 +500.3 0.00704 500.3 0.19841 +500.35 0.00702 500.35 0.19816 +500.4 0.00701 500.4 0.19826 +500.45 0.00699 500.45 0.19816 +500.5 0.00698 500.5 0.19845 +500.55 0.00698 500.55 0.19842 +500.6 0.00698 500.6 0.19833 +500.65 0.00698 500.65 0.19857 +500.7 0.00699 500.7 0.19872 +500.75 0.00699 500.75 0.19869 +500.8 0.00699 500.8 0.19885 +500.85 0.00699 500.85 0.19885 +500.9 0.00699 500.9 0.19876 +500.95 0.00699 500.95 0.19871 +501 0.00699 501 0.19892 +501.05 0.007 501.05 0.19897 +501.1 0.007 501.1 0.19906 +501.15 0.00699 501.15 0.19929 +501.2 0.00698 501.2 0.19953 +501.25 0.00697 501.25 0.1995 +501.3 0.00695 501.3 0.19964 +501.35 0.00694 501.35 0.19948 +501.4 0.00693 501.4 0.19945 +501.45 0.00692 501.45 0.19965 +501.5 0.0069 501.5 0.19957 +501.55 0.00689 501.55 0.19976 +501.6 0.00688 501.6 0.19968 +501.65 0.00687 501.65 0.20001 +501.7 0.00685 501.7 0.20012 +501.75 0.00684 501.75 0.20024 +501.8 0.00684 501.8 0.20041 +501.85 0.00684 501.85 0.20036 +501.9 0.00684 501.9 0.20028 +501.95 0.00685 501.95 0.20018 +502 0.00685 502 0.19999 +502.05 0.00685 502.05 0.20003 +502.1 0.00685 502.1 0.20029 +502.15 0.00685 502.15 0.2003 +502.2 0.00685 502.2 0.20054 +502.25 0.00686 502.25 0.20067 +502.3 0.00686 502.3 0.20117 +502.35 0.00686 502.35 0.20118 +502.4 0.00686 502.4 0.20107 +502.45 0.00685 502.45 0.20089 +502.5 0.00684 502.5 0.2007 +502.55 0.00684 502.55 0.20062 +502.6 0.00683 502.6 0.20046 +502.65 0.00683 502.65 0.20052 +502.7 0.00682 502.7 0.20076 +502.75 0.00681 502.75 0.20112 +502.8 0.00681 502.8 0.20143 +502.85 0.0068 502.85 0.20167 +502.9 0.00679 502.9 0.20203 +502.95 0.00679 502.95 0.20212 +503 0.00678 503 0.20192 +503.05 0.00677 503.05 0.20182 +503.1 0.00677 503.1 0.20132 +503.15 0.00676 503.15 0.20122 +503.2 0.00675 503.2 0.20109 +503.25 0.00675 503.25 0.20111 +503.3 0.00674 503.3 0.20124 +503.35 0.00673 503.35 0.20167 +503.4 0.00673 503.4 0.20197 +503.45 0.00672 503.45 0.2024 +503.5 0.00672 503.5 0.20277 +503.55 0.00671 503.55 0.20315 +503.6 0.0067 503.6 0.20305 +503.65 0.0067 503.65 0.20284 +503.7 0.00669 503.7 0.20256 +503.75 0.00668 503.75 0.20215 +503.8 0.00667 503.8 0.20176 +503.85 0.00666 503.85 0.20145 +503.9 0.00665 503.9 0.20157 +503.95 0.00664 503.95 0.20172 +504 0.00664 504 0.20218 +504.05 0.00663 504.05 0.20272 +504.1 0.00662 504.1 0.20328 +504.15 0.00661 504.15 0.20387 +504.2 0.0066 504.2 0.20417 +504.25 0.00659 504.25 0.20417 +504.3 0.00659 504.3 0.20407 +504.35 0.00659 504.35 0.20375 +504.4 0.00658 504.4 0.20327 +504.45 0.00658 504.45 0.20282 +504.5 0.00658 504.5 0.20218 +504.55 0.00658 504.55 0.20201 +504.6 0.00658 504.6 0.202 +504.65 0.00657 504.65 0.20233 +504.7 0.00657 504.7 0.20286 +504.75 0.00657 504.75 0.20342 +504.8 0.00657 504.8 0.20436 +504.85 0.00656 504.85 0.20482 +504.9 0.00656 504.9 0.20515 +504.95 0.00655 504.95 0.20535 +505 0.00654 505 0.20518 +505.05 0.00653 505.05 0.20492 +505.1 0.00652 505.1 0.20423 +505.15 0.00651 505.15 0.20355 +505.2 0.0065 505.2 0.20288 +505.25 0.00649 505.25 0.20252 +505.3 0.00648 505.3 0.2025 +505.35 0.00647 505.35 0.20282 +505.4 0.00646 505.4 0.20325 +505.45 0.00645 505.45 0.20403 +505.5 0.00644 505.5 0.20496 +505.55 0.00643 505.55 0.20574 +505.6 0.00643 505.6 0.20616 +505.65 0.00643 505.65 0.20644 +505.7 0.00642 505.7 0.20657 +505.75 0.00642 505.75 0.20627 +505.8 0.00642 505.8 0.20573 +505.85 0.00642 505.85 0.20489 +505.9 0.00641 505.9 0.20415 +505.95 0.00641 505.95 0.20346 +506 0.00641 506 0.20263 +506.05 0.00641 506.05 0.20289 +506.1 0.0064 506.1 0.20299 +506.15 0.0064 506.15 0.20357 +506.2 0.0064 506.2 0.20451 +506.25 0.00639 506.25 0.20519 +506.3 0.00638 506.3 0.20651 +506.35 0.00638 506.35 0.2072 +506.4 0.00637 506.4 0.20763 +506.45 0.00637 506.45 0.20791 +506.5 0.00636 506.5 0.20767 +506.55 0.00635 506.55 0.20733 +506.6 0.00635 506.6 0.20678 +506.65 0.00634 506.65 0.20549 +506.7 0.00633 506.7 0.20451 +506.75 0.00633 506.75 0.20371 +506.8 0.00632 506.8 0.20315 +506.85 0.00632 506.85 0.20287 +506.9 0.00631 506.9 0.203 +506.95 0.00631 506.95 0.20369 +507 0.00631 507 0.20483 +507.05 0.0063 507.05 0.206 +507.1 0.0063 507.1 0.20719 +507.15 0.00629 507.15 0.20813 +507.2 0.00629 507.2 0.20891 +507.25 0.00628 507.25 0.20906 +507.3 0.00628 507.3 0.20903 +507.35 0.00628 507.35 0.2086 +507.4 0.00627 507.4 0.20803 +507.45 0.00627 507.45 0.20714 +507.5 0.00626 507.5 0.20607 +507.55 0.00625 507.55 0.20518 +507.6 0.00625 507.6 0.20456 +507.65 0.00624 507.65 0.20396 +507.7 0.00624 507.7 0.20351 +507.75 0.00623 507.75 0.20363 +507.8 0.00622 507.8 0.20403 +507.85 0.00622 507.85 0.20488 +507.9 0.00621 507.9 0.20578 +507.95 0.00621 507.95 0.20686 +508 0.0062 508 0.20842 +508.05 0.00619 508.05 0.20964 +508.1 0.00619 508.1 0.21028 +508.15 0.00618 508.15 0.21061 +508.2 0.00617 508.2 0.21068 +508.25 0.00617 508.25 0.21048 +508.3 0.00616 508.3 0.20972 +508.35 0.00616 508.35 0.20854 +508.4 0.00615 508.4 0.20736 +508.45 0.00614 508.45 0.20646 +508.5 0.00614 508.5 0.20502 +508.55 0.00613 508.55 0.20411 +508.6 0.00612 508.6 0.20376 +508.65 0.00612 508.65 0.20325 +508.7 0.00611 508.7 0.20376 +508.75 0.0061 508.75 0.20422 +508.8 0.0061 508.8 0.2053 +508.85 0.00609 508.85 0.20694 +508.9 0.00608 508.9 0.20817 +508.95 0.00607 508.95 0.20939 +509 0.00606 509 0.21099 +509.05 0.00606 509.05 0.21171 +509.1 0.00605 509.1 0.21193 +509.15 0.00604 509.15 0.21194 +509.2 0.00603 509.2 0.21144 +509.25 0.00602 509.25 0.2108 +509.3 0.00602 509.3 0.20988 +509.35 0.00601 509.35 0.20867 +509.4 0.00601 509.4 0.20747 +509.45 0.00601 509.45 0.20691 +509.5 0.006 509.5 0.20552 +509.55 0.006 509.55 0.20464 +509.6 0.006 509.6 0.20426 +509.65 0.006 509.65 0.20403 +509.7 0.00599 509.7 0.20414 +509.75 0.00599 509.75 0.20457 +509.8 0.00599 509.8 0.20522 +509.85 0.00599 509.85 0.20669 +509.9 0.00598 509.9 0.20796 +509.95 0.00598 509.95 0.20923 +510 0.00598 510 0.21113 +510.05 0.00597 510.05 0.21242 +510.1 0.00596 510.1 0.213 +510.15 0.00596 510.15 0.21322 +510.2 0.00595 510.2 0.21311 +510.25 0.00595 510.25 0.21261 +510.3 0.00594 510.3 0.21199 +510.35 0.00593 510.35 0.2106 +510.4 0.00593 510.4 0.20904 +510.45 0.00592 510.45 0.20824 +510.5 0.00592 510.5 0.20685 +510.55 0.00591 510.55 0.20539 +510.6 0.0059 510.6 0.20444 +510.65 0.0059 510.65 0.20367 +510.7 0.0059 510.7 0.20292 +510.75 0.00589 510.75 0.20294 +510.8 0.00589 510.8 0.20321 +510.85 0.00588 510.85 0.20473 +510.9 0.00588 510.9 0.20634 +510.95 0.00587 510.95 0.20775 +511 0.00587 511 0.21003 +511.05 0.00587 511.05 0.21247 +511.1 0.00586 511.1 0.21381 +511.15 0.00586 511.15 0.21479 +511.2 0.00585 511.2 0.21534 +511.25 0.00585 511.25 0.21533 +511.3 0.00584 511.3 0.21486 +511.35 0.00584 511.35 0.21381 +511.4 0.00583 511.4 0.21213 +511.45 0.00582 511.45 0.21091 +511.5 0.00582 511.5 0.20949 +511.55 0.00581 511.55 0.20813 +511.6 0.0058 511.6 0.20728 +511.65 0.0058 511.65 0.20606 +511.7 0.00579 511.7 0.20475 +511.75 0.00579 511.75 0.20379 +511.8 0.00578 511.8 0.20334 +511.85 0.00577 511.85 0.20323 +511.9 0.00577 511.9 0.20385 +511.95 0.00577 511.95 0.20465 +512 0.00576 512 0.20579 +512.05 0.00576 512.05 0.20794 +512.1 0.00575 512.1 0.21001 +512.15 0.00575 512.15 0.21148 +512.2 0.00575 512.2 0.2135 +512.25 0.00574 512.25 0.21498 +512.3 0.00574 512.3 0.21557 +512.35 0.00573 512.35 0.21605 +512.4 0.00573 512.4 0.21546 +512.45 0.00573 512.45 0.21517 +512.5 0.00572 512.5 0.21413 +512.55 0.00571 512.55 0.21261 +512.6 0.0057 512.6 0.21177 +512.65 0.00569 512.65 0.21086 +512.7 0.00568 512.7 0.20933 +512.75 0.00567 512.75 0.20814 +512.8 0.00566 512.8 0.20714 +512.85 0.00565 512.85 0.20597 +512.9 0.00564 512.9 0.20439 +512.95 0.00564 512.95 0.20363 +513 0.00563 513 0.20299 +513.05 0.00562 513.05 0.20254 +513.1 0.00561 513.1 0.2029 +513.15 0.0056 513.15 0.20339 +513.2 0.0056 513.2 0.20516 +513.25 0.0056 513.25 0.20709 +513.3 0.0056 513.3 0.20878 +513.35 0.0056 513.35 0.21136 +513.4 0.0056 513.4 0.21392 +513.45 0.0056 513.45 0.21546 +513.5 0.0056 513.5 0.21655 +513.55 0.0056 513.55 0.21739 +513.6 0.0056 513.6 0.21754 +513.65 0.0056 513.65 0.21717 +513.7 0.0056 513.7 0.21616 +513.75 0.0056 513.75 0.2148 +513.8 0.00559 513.8 0.21384 +513.85 0.00558 513.85 0.21259 +513.9 0.00557 513.9 0.2109 +513.95 0.00556 513.95 0.20959 +514 0.00554 514 0.20851 +514.05 0.00553 514.05 0.20684 +514.1 0.00552 514.1 0.20548 +514.15 0.00551 514.15 0.20431 +514.2 0.0055 514.2 0.20298 +514.25 0.00549 514.25 0.20194 +514.3 0.00548 514.3 0.20148 +514.35 0.00547 514.35 0.20184 +514.4 0.00546 514.4 0.20267 +514.45 0.00546 514.45 0.204 +514.5 0.00546 514.5 0.20569 +514.55 0.00546 514.55 0.20851 +514.6 0.00546 514.6 0.21163 +514.65 0.00546 514.65 0.21367 +514.7 0.00546 514.7 0.21638 +514.75 0.00546 514.75 0.21848 +514.8 0.00546 514.8 0.21945 +514.85 0.00546 514.85 0.21973 +514.9 0.00546 514.9 0.21944 +514.95 0.00546 514.95 0.21879 +515 0.00546 515 0.21798 +515.05 0.00546 515.05 0.21584 +515.1 0.00546 515.1 0.21444 +515.15 0.00546 515.15 0.21306 +515.2 0.00546 515.2 0.21131 +515.25 0.00546 515.25 0.20969 +515.3 0.00546 515.3 0.20843 +515.35 0.00546 515.35 0.20718 +515.4 0.00546 515.4 0.20544 +515.45 0.00546 515.45 0.20427 +515.5 0.00546 515.5 0.20316 +515.55 0.00546 515.55 0.20167 +515.6 0.00546 515.6 0.20104 +515.65 0.00546 515.65 0.20093 +515.7 0.00545 515.7 0.2015 +515.75 0.00543 515.75 0.20276 +515.8 0.00542 515.8 0.20403 +515.85 0.00541 515.85 0.20605 +515.9 0.0054 515.9 0.20921 +515.95 0.00539 515.95 0.21218 +516 0.00538 516 0.21456 +516.05 0.00537 516.05 0.21732 +516.1 0.00536 516.1 0.21949 +516.15 0.00535 516.15 0.22054 +516.2 0.00534 516.2 0.22114 +516.25 0.00532 516.25 0.22102 +516.3 0.00532 516.3 0.22024 +516.35 0.00531 516.35 0.21925 +516.4 0.00531 516.4 0.21749 +516.45 0.00531 516.45 0.21559 +516.5 0.0053 516.5 0.21444 +516.55 0.0053 516.55 0.2126 +516.6 0.0053 516.6 0.21112 +516.65 0.00529 516.65 0.20993 +516.7 0.00529 516.7 0.2087 +516.75 0.00528 516.75 0.20716 +516.8 0.00528 516.8 0.20599 +516.85 0.00528 516.85 0.20502 +516.9 0.00527 516.9 0.20353 +516.95 0.00527 516.95 0.20238 +517 0.00526 517 0.20183 +517.05 0.00526 517.05 0.20107 +517.1 0.00525 517.1 0.20125 +517.15 0.00525 517.15 0.2015 +517.2 0.00524 517.2 0.20271 +517.25 0.00524 517.25 0.20523 +517.3 0.00523 517.3 0.20739 +517.35 0.00522 517.35 0.20973 +517.4 0.00522 517.4 0.21322 +517.45 0.00521 517.45 0.21686 +517.5 0.00521 517.5 0.21884 +517.55 0.0052 517.55 0.22061 +517.6 0.0052 517.6 0.22205 +517.65 0.0052 517.65 0.22222 +517.7 0.0052 517.7 0.22216 +517.75 0.0052 517.75 0.22113 +517.8 0.0052 517.8 0.21986 +517.85 0.00519 517.85 0.21858 +517.9 0.00519 517.9 0.21679 +517.95 0.00519 517.95 0.21511 +518 0.00519 518 0.21425 +518.05 0.00519 518.05 0.21281 +518.1 0.00518 518.1 0.21126 +518.15 0.00518 518.15 0.21011 +518.2 0.00518 518.2 0.20906 +518.25 0.00517 518.25 0.20754 +518.3 0.00516 518.3 0.20636 +518.35 0.00516 518.35 0.20517 +518.4 0.00515 518.4 0.20361 +518.45 0.00514 518.45 0.20201 +518.5 0.00513 518.5 0.20117 +518.55 0.00513 518.55 0.20022 +518.6 0.00512 518.6 0.19988 +518.65 0.00511 518.65 0.2003 +518.7 0.0051 518.7 0.20115 +518.75 0.0051 518.75 0.20325 +518.8 0.00509 518.8 0.20577 +518.85 0.00509 518.85 0.20828 +518.9 0.00508 518.9 0.21206 +518.95 0.00508 518.95 0.21594 +519 0.00508 519 0.21861 +519.05 0.00507 519.05 0.2206 +519.1 0.00507 519.1 0.22287 +519.15 0.00506 519.15 0.22384 +519.2 0.00506 519.2 0.22407 +519.25 0.00506 519.25 0.22368 +519.3 0.00505 519.3 0.22262 +519.35 0.00505 519.35 0.22164 +519.4 0.00505 519.4 0.22028 +519.45 0.00504 519.45 0.21813 +519.5 0.00503 519.5 0.21693 +519.55 0.00503 519.55 0.21526 +519.6 0.00502 519.6 0.21344 +519.65 0.00501 519.65 0.21214 +519.7 0.00501 519.7 0.2109 +519.75 0.005 519.75 0.20938 +519.8 0.00499 519.8 0.20751 +519.85 0.00498 519.85 0.20642 +519.9 0.00498 519.9 0.20516 +519.95 0.00497 519.95 0.20327 +520 0.00496 520 0.20213 +520.05 0.00496 520.05 0.20122 +520.1 0.00495 520.1 0.19942 +520.15 0.00495 520.15 0.19872 +520.2 0.00494 520.2 0.19866 +520.25 0.00494 520.25 0.19949 +520.3 0.00494 520.3 0.20114 +520.35 0.00493 520.35 0.20276 +520.4 0.00493 520.4 0.20522 +520.45 0.00493 520.45 0.20993 +520.5 0.00492 520.5 0.21387 +520.55 0.00492 520.55 0.21685 +520.6 0.00492 520.6 0.22047 +520.65 0.00491 520.65 0.22361 +520.7 0.00491 520.7 0.22474 +520.75 0.00491 520.75 0.22581 +520.8 0.00491 520.8 0.22594 +520.85 0.00491 520.85 0.22536 +520.9 0.00491 520.9 0.22453 +520.95 0.00491 520.95 0.22219 +521 0.00491 521 0.22039 +521.05 0.00491 521.05 0.21899 +521.1 0.00491 521.1 0.21684 +521.15 0.00491 521.15 0.21486 +521.2 0.00491 521.2 0.21334 +521.25 0.00491 521.25 0.21201 +521.3 0.00491 521.3 0.20977 +521.35 0.0049 521.35 0.20805 +521.4 0.00489 521.4 0.20694 +521.45 0.00489 521.45 0.20466 +521.5 0.00488 521.5 0.20293 +521.55 0.00487 521.55 0.20167 +521.6 0.00486 521.6 0.20009 +521.65 0.00485 521.65 0.19866 +521.7 0.00484 521.7 0.19708 +521.75 0.00483 521.75 0.1968 +521.8 0.00482 521.8 0.19678 +521.85 0.00482 521.85 0.19762 +521.9 0.00481 521.9 0.19901 +521.95 0.0048 521.95 0.20196 +522 0.00479 522 0.2063 +522.05 0.00479 522.05 0.20985 +522.1 0.00478 522.1 0.21433 +522.15 0.00478 522.15 0.21978 +522.2 0.00477 522.2 0.22312 +522.25 0.00477 522.25 0.2254 +522.3 0.00476 522.3 0.22707 +522.35 0.00476 522.35 0.22771 +522.4 0.00475 522.4 0.22747 +522.45 0.00475 522.45 0.22611 +522.5 0.00474 522.5 0.22423 +522.55 0.00474 522.55 0.22246 +522.6 0.00473 522.6 0.22067 +522.65 0.00473 522.65 0.21838 +522.7 0.00472 522.7 0.21662 +522.75 0.00472 522.75 0.21547 +522.8 0.00471 522.8 0.21315 +522.85 0.00471 522.85 0.21122 +522.9 0.0047 522.9 0.2101 +522.95 0.0047 522.95 0.20829 +523 0.00469 523 0.20647 +523.05 0.00469 523.05 0.20512 +523.1 0.00468 523.1 0.20381 +523.15 0.00468 523.15 0.202 +523.2 0.00467 523.2 0.20042 +523.25 0.00467 523.25 0.19919 +523.3 0.00467 523.3 0.19743 +523.35 0.00466 523.35 0.19614 +523.4 0.00466 523.4 0.19582 +523.45 0.00466 523.45 0.19575 +523.5 0.00466 523.5 0.19692 +523.55 0.00466 523.55 0.19851 +523.6 0.00466 523.6 0.2012 +523.65 0.00465 523.65 0.20565 +523.7 0.00465 523.7 0.21018 +523.75 0.00465 523.75 0.21377 +523.8 0.00465 523.8 0.21902 +523.85 0.00465 523.85 0.22341 +523.9 0.00464 523.9 0.22576 +523.95 0.00464 523.95 0.22734 +524 0.00464 524 0.22822 +524.05 0.00463 524.05 0.2279 +524.1 0.00463 524.1 0.22717 +524.15 0.00463 524.15 0.22534 +524.2 0.00462 524.2 0.22314 +524.25 0.00462 524.25 0.22141 +524.3 0.00462 524.3 0.2192 +524.35 0.00461 524.35 0.21702 +524.4 0.00461 524.4 0.21589 +524.45 0.00461 524.45 0.21403 +524.5 0.0046 524.5 0.21174 +524.55 0.00459 524.55 0.20995 +524.6 0.00458 524.6 0.20866 +524.65 0.00456 524.65 0.20687 +524.7 0.00455 524.7 0.20489 +524.75 0.00454 524.75 0.20355 +524.8 0.00453 524.8 0.20195 +524.85 0.00452 524.85 0.2001 +524.9 0.0045 524.9 0.19889 +524.95 0.00449 524.95 0.19738 +525 0.00448 525 0.19565 +525.05 0.00447 525.05 0.19448 +525.1 0.00446 525.1 0.19362 +525.15 0.00445 525.15 0.19348 +525.2 0.00445 525.2 0.19416 +525.25 0.00445 525.25 0.19573 +525.3 0.00445 525.3 0.19853 +525.35 0.00445 525.35 0.20279 +525.4 0.00445 525.4 0.20681 +525.45 0.00446 525.45 0.21103 +525.5 0.00446 525.5 0.21737 +525.55 0.00446 525.55 0.22224 +525.6 0.00446 525.6 0.22522 +525.65 0.00446 525.65 0.22798 +525.7 0.00446 525.7 0.22927 +525.75 0.00446 525.75 0.22934 +525.8 0.00445 525.8 0.2284 +525.85 0.00445 525.85 0.22668 +525.9 0.00445 525.9 0.22476 +525.95 0.00445 525.95 0.22314 +526 0.00445 526 0.22044 +526.05 0.00445 526.05 0.21841 +526.1 0.00444 526.1 0.2167 +526.15 0.00444 526.15 0.21459 +526.2 0.00444 526.2 0.21212 +526.25 0.00444 526.25 0.21034 +526.3 0.00444 526.3 0.20876 +526.35 0.00444 526.35 0.20666 +526.4 0.00443 526.4 0.20512 +526.45 0.00442 526.45 0.2037 +526.5 0.00441 526.5 0.2017 +526.55 0.0044 526.55 0.20017 +526.6 0.00439 526.6 0.19877 +526.65 0.00438 526.65 0.1975 +526.7 0.00437 526.7 0.19599 +526.75 0.00436 526.75 0.19499 +526.8 0.00435 526.8 0.19387 +526.85 0.00434 526.85 0.1925 +526.9 0.00433 526.9 0.19185 +526.95 0.00432 526.95 0.19202 +527 0.00431 527 0.1933 +527.05 0.00431 527.05 0.19585 +527.1 0.0043 527.1 0.19834 +527.15 0.0043 527.15 0.20257 +527.2 0.0043 527.2 0.20861 +527.25 0.00429 527.25 0.21382 +527.3 0.00429 527.3 0.2182 +527.35 0.00429 527.35 0.22303 +527.4 0.00428 527.4 0.22633 +527.45 0.00428 527.45 0.22783 +527.5 0.00428 527.5 0.229 +527.55 0.00427 527.55 0.22864 +527.6 0.00427 527.6 0.2274 +527.65 0.00427 527.65 0.22556 +527.7 0.00427 527.7 0.22291 +527.75 0.00427 527.75 0.22099 +527.8 0.00428 527.8 0.21938 +527.85 0.00428 527.85 0.21687 +527.9 0.00428 527.9 0.21491 +527.95 0.00428 527.95 0.21329 +528 0.00428 528 0.21155 +528.05 0.00428 528.05 0.2096 +528.1 0.00429 528.1 0.20812 +528.15 0.00429 528.15 0.20684 +528.2 0.00429 528.2 0.20484 +528.25 0.00429 528.25 0.20302 +528.3 0.00428 528.3 0.20171 +528.35 0.00427 528.35 0.19976 +528.4 0.00426 528.4 0.19815 +528.45 0.00425 528.45 0.19691 +528.5 0.00424 528.5 0.19518 +528.55 0.00423 528.55 0.19339 +528.6 0.00422 528.6 0.19212 +528.65 0.0042 528.65 0.19081 +528.7 0.00419 528.7 0.18924 +528.75 0.00418 528.75 0.1885 +528.8 0.00417 528.8 0.18857 +528.85 0.00416 528.85 0.18958 +528.9 0.00415 528.9 0.19212 +528.95 0.00414 528.95 0.19492 +529 0.00414 529 0.19927 +529.05 0.00413 529.05 0.20545 +529.1 0.00413 529.1 0.21045 +529.15 0.00412 529.15 0.21493 +529.2 0.00412 529.2 0.22089 +529.25 0.00411 529.25 0.22477 +529.3 0.00411 529.3 0.22701 +529.35 0.00411 529.35 0.22844 +529.4 0.0041 529.4 0.22889 +529.45 0.0041 529.45 0.22786 +529.5 0.00409 529.5 0.2264 +529.55 0.00409 529.55 0.2239 +529.6 0.00409 529.6 0.22172 +529.65 0.00409 529.65 0.22016 +529.7 0.00408 529.7 0.21752 +529.75 0.00408 529.75 0.21526 +529.8 0.00408 529.8 0.21369 +529.85 0.00408 529.85 0.21152 +529.9 0.00408 529.9 0.20937 +529.95 0.00408 529.95 0.20755 +530 0.00408 530 0.20601 +530.05 0.00407 530.05 0.20391 +530.1 0.00407 530.1 0.20219 +530.15 0.00407 530.15 0.20089 +530.2 0.00407 530.2 0.19876 +530.25 0.00406 530.25 0.19683 +530.3 0.00406 530.3 0.19543 +530.35 0.00405 530.35 0.19368 +530.4 0.00405 530.4 0.19192 +530.45 0.00404 530.45 0.19046 +530.5 0.00404 530.5 0.18902 +530.55 0.00403 530.55 0.18731 +530.6 0.00403 530.6 0.18589 +530.65 0.00402 530.65 0.18512 +530.7 0.00402 530.7 0.1847 +530.75 0.00402 530.75 0.18548 +530.8 0.00401 530.8 0.18726 +530.85 0.004 530.85 0.18991 +530.9 0.004 530.9 0.1948 +530.95 0.00399 530.95 0.20001 +531 0.00399 531 0.20491 +531.05 0.00398 531.05 0.21288 +531.1 0.00397 531.1 0.2187 +531.15 0.00397 531.15 0.22249 +531.2 0.00396 531.2 0.22616 +531.25 0.00395 531.25 0.22853 +531.3 0.00395 531.3 0.2293 +531.35 0.00394 531.35 0.22867 +531.4 0.00394 531.4 0.22691 +531.45 0.00393 531.45 0.22491 +531.5 0.00393 531.5 0.22283 +531.55 0.00392 531.55 0.22038 +531.6 0.00392 531.6 0.2175 +531.65 0.00392 531.65 0.21561 +531.7 0.00392 531.7 0.21324 +531.75 0.00391 531.75 0.21069 +531.8 0.00391 531.8 0.20928 +531.85 0.00391 531.85 0.20743 +531.9 0.0039 531.9 0.20513 +531.95 0.0039 531.95 0.20324 +532 0.0039 532 0.2017 +532.05 0.0039 532.05 0.19966 +532.1 0.00389 532.1 0.19751 +532.15 0.00389 532.15 0.19605 +532.2 0.00389 532.2 0.1944 +532.25 0.00388 532.25 0.19234 +532.3 0.00388 532.3 0.19081 +532.35 0.00388 532.35 0.18954 +532.4 0.00388 532.4 0.18792 +532.45 0.00387 532.45 0.18673 +532.5 0.00387 532.5 0.18577 +532.55 0.00387 532.55 0.18467 +532.6 0.00386 532.6 0.18356 +532.65 0.00386 532.65 0.18299 +532.7 0.00386 532.7 0.1832 +532.75 0.00385 532.75 0.18442 +532.8 0.00384 532.8 0.18654 +532.85 0.00384 532.85 0.18863 +532.9 0.00383 532.9 0.19413 +532.95 0.00383 532.95 0.2003 +533 0.00382 533 0.20527 +533.05 0.00381 533.05 0.212 +533.1 0.00381 533.1 0.21878 +533.15 0.0038 533.15 0.22235 +533.2 0.00379 533.2 0.22495 +533.25 0.00379 533.25 0.22698 +533.3 0.00378 533.3 0.22745 +533.35 0.00378 533.35 0.22687 +533.4 0.00377 533.4 0.225 +533.45 0.00376 533.45 0.22274 +533.5 0.00376 533.5 0.22077 +533.55 0.00375 533.55 0.21845 +533.6 0.00375 533.6 0.21529 +533.65 0.00374 533.65 0.21321 +533.7 0.00373 533.7 0.21134 +533.75 0.00373 533.75 0.20863 +533.8 0.00372 533.8 0.20659 +533.85 0.00372 533.85 0.20507 +533.9 0.00371 533.9 0.20282 +533.95 0.0037 533.95 0.20108 +534 0.0037 534 0.19941 +534.05 0.0037 534.05 0.19805 +534.1 0.0037 534.1 0.19626 +534.15 0.0037 534.15 0.19502 +534.2 0.0037 534.2 0.19419 +534.25 0.0037 534.25 0.19249 +534.3 0.00369 534.3 0.19102 +534.35 0.00369 534.35 0.18996 +534.4 0.00369 534.4 0.18839 +534.45 0.00369 534.45 0.18688 +534.5 0.00369 534.5 0.18563 +534.55 0.00369 534.55 0.1844 +534.6 0.00369 534.6 0.18251 +534.65 0.00369 534.65 0.18117 +534.7 0.00368 534.7 0.18032 +534.75 0.00368 534.75 0.18004 +534.8 0.00368 534.8 0.18126 +534.85 0.00368 534.85 0.18288 +534.9 0.00368 534.9 0.18631 +534.95 0.00368 534.95 0.19192 +535 0.00368 535 0.19733 +535.05 0.00368 535.05 0.20279 +535.1 0.00367 535.1 0.21073 +535.15 0.00367 535.15 0.21634 +535.2 0.00367 535.2 0.21995 +535.25 0.00367 535.25 0.22401 +535.3 0.00366 535.3 0.22579 +535.35 0.00365 535.35 0.22602 +535.4 0.00364 535.4 0.22518 +535.45 0.00364 535.45 0.22314 +535.5 0.00363 535.5 0.22107 +535.55 0.00362 535.55 0.21936 +535.6 0.00361 535.6 0.21646 +535.65 0.00361 535.65 0.2142 +535.7 0.0036 535.7 0.21254 +535.75 0.00359 535.75 0.21036 +535.8 0.00358 535.8 0.20857 +535.85 0.00358 535.85 0.20708 +535.9 0.00357 535.9 0.20561 +535.95 0.00357 535.95 0.2037 +536 0.00356 536 0.20201 +536.05 0.00356 536.05 0.20095 +536.1 0.00355 536.1 0.19879 +536.15 0.00355 536.15 0.19698 +536.2 0.00355 536.2 0.19561 +536.25 0.00354 536.25 0.1936 +536.3 0.00354 536.3 0.19131 +536.35 0.00353 536.35 0.18985 +536.4 0.00353 536.4 0.18817 +536.45 0.00352 536.45 0.18629 +536.5 0.00352 536.5 0.18456 +536.55 0.00351 536.55 0.18349 +536.6 0.00351 536.6 0.18166 +536.65 0.00351 536.65 0.17978 +536.7 0.0035 536.7 0.17852 +536.75 0.0035 536.75 0.17725 +536.8 0.00349 536.8 0.17632 +536.85 0.00349 536.85 0.17606 +536.9 0.00348 536.9 0.17709 +536.95 0.00348 536.95 0.17984 +537 0.00348 537 0.18376 +537.05 0.00347 537.05 0.18762 +537.1 0.00347 537.1 0.19462 +537.15 0.00346 537.15 0.20225 +537.2 0.00345 537.2 0.20793 +537.25 0.00344 537.25 0.21366 +537.3 0.00344 537.3 0.21979 +537.35 0.00343 537.35 0.22315 +537.4 0.00342 537.4 0.22482 +537.45 0.00342 537.45 0.22557 +537.5 0.00341 537.5 0.22482 +537.55 0.0034 537.55 0.22367 +537.6 0.00339 537.6 0.22153 +537.65 0.00339 537.65 0.21945 +537.7 0.00338 537.7 0.21771 +537.75 0.00337 537.75 0.2158 +537.8 0.00337 537.8 0.21341 +537.85 0.00337 537.85 0.21162 +537.9 0.00337 537.9 0.20991 +537.95 0.00337 537.95 0.20749 +538 0.00337 538 0.20494 +538.05 0.00337 538.05 0.20335 +538.1 0.00337 538.1 0.20125 +538.15 0.00336 538.15 0.19868 +538.2 0.00336 538.2 0.19715 +538.25 0.00336 538.25 0.19538 +538.3 0.00336 538.3 0.193 +538.35 0.00336 538.35 0.19098 +538.4 0.00336 538.4 0.18951 +538.45 0.00335 538.45 0.18751 +538.5 0.00335 538.5 0.18563 +538.55 0.00334 538.55 0.18435 +538.6 0.00334 538.6 0.18257 +538.65 0.00334 538.65 0.18068 +538.7 0.00333 538.7 0.17932 +538.75 0.00333 538.75 0.17813 +538.8 0.00332 538.8 0.1765 +538.85 0.00332 538.85 0.17538 +538.9 0.00331 538.9 0.17441 +538.95 0.00331 538.95 0.17339 +539 0.00331 539 0.17321 +539.05 0.0033 539.05 0.17391 +539.1 0.0033 539.1 0.17603 +539.15 0.0033 539.15 0.17983 +539.2 0.0033 539.2 0.18407 +539.25 0.00329 539.25 0.18827 +539.3 0.00329 539.3 0.19664 +539.35 0.00329 539.35 0.20448 +539.4 0.00329 539.4 0.21031 +539.45 0.00328 539.45 0.21691 +539.5 0.00328 539.5 0.22171 +539.55 0.00328 539.55 0.22397 +539.6 0.00327 539.6 0.22527 +539.65 0.00327 539.65 0.2252 +539.7 0.00326 539.7 0.22375 +539.75 0.00325 539.75 0.22206 +539.8 0.00324 539.8 0.21923 +539.85 0.00323 539.85 0.21652 +539.9 0.00323 539.9 0.21454 +539.95 0.00322 539.95 0.21209 +540 0.00321 540 0.20898 +540.05 0.0032 540.05 0.20714 +540.1 0.00319 540.1 0.20527 +540.15 0.00318 540.15 0.2026 +540.2 0.00317 540.2 0.20064 +540.25 0.00316 540.25 0.19895 +540.3 0.00316 540.3 0.19653 +540.35 0.00316 540.35 0.19445 +540.4 0.00316 540.4 0.1926 +540.45 0.00316 540.45 0.19069 +540.5 0.00316 540.5 0.18858 +540.55 0.00316 540.55 0.18695 +540.6 0.00316 540.6 0.18537 +540.65 0.00316 540.65 0.18324 +540.7 0.00315 540.7 0.18149 +540.75 0.00315 540.75 0.18003 +540.8 0.00315 540.8 0.17826 +540.85 0.00315 540.85 0.1767 +540.9 0.00315 540.9 0.17563 +540.95 0.00315 540.95 0.17465 +541 0.00314 541 0.17345 +541.05 0.00314 541.05 0.17267 +541.1 0.00314 541.1 0.1724 +541.15 0.00314 541.15 0.17223 +541.2 0.00313 541.2 0.17231 +541.25 0.00313 541.25 0.17307 +541.3 0.00313 541.3 0.17522 +541.35 0.00313 541.35 0.17883 +541.4 0.00312 541.4 0.18261 +541.45 0.00312 541.45 0.18732 +541.5 0.00312 541.5 0.19467 +541.55 0.00311 541.55 0.20105 +541.6 0.00311 541.6 0.2062 +541.65 0.0031 541.65 0.2132 +541.7 0.0031 541.7 0.21798 +541.75 0.00309 541.75 0.22032 +541.8 0.00309 541.8 0.2216 +541.85 0.00308 541.85 0.22158 +541.9 0.00308 541.9 0.22059 +541.95 0.00307 541.95 0.21887 +542 0.00306 542 0.21571 +542.05 0.00306 542.05 0.2132 +542.1 0.00305 542.1 0.21147 +542.15 0.00305 542.15 0.20861 +542.2 0.00304 542.2 0.20615 +542.25 0.00304 542.25 0.20427 +542.3 0.00303 542.3 0.20202 +542.35 0.00303 542.35 0.19929 +542.4 0.00302 542.4 0.19712 +542.45 0.00301 542.45 0.19559 +542.5 0.00301 542.5 0.19331 +542.55 0.003 542.55 0.19128 +542.6 0.003 542.6 0.18988 +542.65 0.00299 542.65 0.18766 +542.7 0.00299 542.7 0.18548 +542.75 0.00298 542.75 0.18397 +542.8 0.00298 542.8 0.18234 +542.85 0.00297 542.85 0.18033 +542.9 0.00297 542.9 0.1789 +542.95 0.00296 542.95 0.17784 +543 0.00296 543 0.17623 +543.05 0.00296 543.05 0.17517 +543.1 0.00295 543.1 0.17458 +543.15 0.00295 543.15 0.17411 +543.2 0.00294 543.2 0.17398 +543.25 0.00294 543.25 0.17388 +543.3 0.00294 543.3 0.17403 +543.35 0.00293 543.35 0.17412 +543.4 0.00293 543.4 0.17418 +543.45 0.00293 543.45 0.17401 +543.5 0.00292 543.5 0.17371 +543.55 0.00292 543.55 0.17377 +543.6 0.00292 543.6 0.17447 +543.65 0.00292 543.65 0.17608 +543.7 0.00291 543.7 0.17944 +543.75 0.00291 543.75 0.18336 +543.8 0.00291 543.8 0.18741 +543.85 0.00291 543.85 0.19456 +543.9 0.0029 543.9 0.20056 +543.95 0.0029 543.95 0.20488 +544 0.0029 544 0.2099 +544.05 0.0029 544.05 0.21385 +544.1 0.00289 544.1 0.21561 +544.15 0.00289 544.15 0.21614 +544.2 0.00288 544.2 0.21573 +544.25 0.00288 544.25 0.21457 +544.3 0.00288 544.3 0.21314 +544.35 0.00287 544.35 0.21036 +544.4 0.00287 544.4 0.20778 +544.45 0.00286 544.45 0.20611 +544.5 0.00286 544.5 0.20355 +544.55 0.00286 544.55 0.2013 +544.6 0.00285 544.6 0.1997 +544.65 0.00285 544.65 0.19794 +544.7 0.00285 544.7 0.19542 +544.75 0.00285 544.75 0.19334 +544.8 0.00285 544.8 0.19189 +544.85 0.00285 544.85 0.18974 +544.9 0.00285 544.9 0.18766 +544.95 0.00285 544.95 0.18629 +545 0.00285 545 0.1845 +545.05 0.00285 545.05 0.18233 +545.1 0.00285 545.1 0.18095 +545.15 0.00285 545.15 0.17967 +545.2 0.00285 545.2 0.17815 +545.25 0.00285 545.25 0.17707 +545.3 0.00285 545.3 0.17638 +545.35 0.00284 545.35 0.17541 +545.4 0.00283 545.4 0.17504 +545.45 0.00282 545.45 0.17482 +545.5 0.00281 545.5 0.1749 +545.55 0.0028 545.55 0.17496 +545.6 0.00279 545.6 0.17521 +545.65 0.00278 545.65 0.1754 +545.7 0.00276 545.7 0.17527 +545.75 0.00275 545.75 0.17498 +545.8 0.00274 545.8 0.17453 +545.85 0.00273 545.85 0.17384 +545.9 0.00272 545.9 0.17266 +545.95 0.00271 545.95 0.1717 +546 0.00271 546 0.17096 +546.05 0.00271 546.05 0.17048 +546.1 0.00271 546.1 0.17118 +546.15 0.00271 546.15 0.17221 +546.2 0.00271 546.2 0.1757 +546.25 0.00271 546.25 0.17954 +546.3 0.00272 546.3 0.18294 +546.35 0.00272 546.35 0.18901 +546.4 0.00272 546.4 0.19677 +546.45 0.00272 546.45 0.20068 +546.5 0.00272 546.5 0.20445 +546.55 0.00272 546.55 0.20819 +546.6 0.00272 546.6 0.21004 +546.65 0.00271 546.65 0.21048 +546.7 0.0027 546.7 0.20999 +546.75 0.0027 546.75 0.20832 +546.8 0.00269 546.8 0.2067 +546.85 0.00269 546.85 0.20445 +546.9 0.00268 546.9 0.20173 +546.95 0.00268 546.95 0.2 +547 0.00267 547 0.19842 +547.05 0.00267 547.05 0.19565 +547.1 0.00266 547.1 0.19364 +547.15 0.00266 547.15 0.19237 +547.2 0.00265 547.2 0.18995 +547.25 0.00265 547.25 0.18813 +547.3 0.00264 547.3 0.18665 +547.35 0.00264 547.35 0.18524 +547.4 0.00263 547.4 0.18312 +547.45 0.00263 547.45 0.1817 +547.5 0.00262 547.5 0.18058 +547.55 0.00262 547.55 0.1788 +547.6 0.00261 547.6 0.1776 +547.65 0.00261 547.65 0.17676 +547.7 0.0026 547.7 0.17575 +547.75 0.0026 547.75 0.17485 +547.8 0.00259 547.8 0.17471 +547.85 0.00259 547.85 0.17461 +547.9 0.00258 547.9 0.1747 +547.95 0.00258 547.95 0.17496 +548 0.00258 548 0.17542 +548.05 0.00258 548.05 0.1758 +548.1 0.00257 548.1 0.17601 +548.15 0.00257 548.15 0.17603 +548.2 0.00257 548.2 0.17563 +548.25 0.00257 548.25 0.17501 +548.3 0.00257 548.3 0.17415 +548.35 0.00256 548.35 0.17332 +548.4 0.00256 548.4 0.17181 +548.45 0.00256 548.45 0.17038 +548.5 0.00256 548.5 0.16953 +548.55 0.00255 548.55 0.16814 +548.6 0.00254 548.6 0.167 +548.65 0.00254 548.65 0.16662 +548.7 0.00253 548.7 0.16691 +548.75 0.00253 548.75 0.16852 +548.8 0.00252 548.8 0.17041 +548.85 0.00252 548.85 0.17302 +548.9 0.00251 548.9 0.17827 +548.95 0.00251 548.95 0.18303 +549 0.0025 549 0.18655 +549.05 0.0025 549.05 0.19251 +549.1 0.00249 549.1 0.19746 +549.15 0.00249 549.15 0.19972 +549.2 0.00249 549.2 0.20178 +549.25 0.00248 549.25 0.20304 +549.3 0.00248 549.3 0.20272 +549.35 0.00248 549.35 0.20217 +549.4 0.00247 549.4 0.20005 +549.45 0.00247 549.45 0.19811 +549.5 0.00246 549.5 0.19669 +549.55 0.00246 549.55 0.19416 +549.6 0.00246 549.6 0.19219 +549.65 0.00245 549.65 0.19099 +549.7 0.00245 549.7 0.18927 +549.75 0.00245 549.75 0.18714 +549.8 0.00244 549.8 0.18564 +549.85 0.00244 549.85 0.18455 +549.9 0.00244 549.9 0.18255 +549.95 0.00243 549.95 0.18087 +550 0.00243 550 0.18001 +550.05 0.00243 550.05 0.17844 +550.1 0.00242 550.1 0.17656 +550.15 0.00242 550.15 0.17572 +550.2 0.00241 550.2 0.17439 +550.25 0.00241 550.25 0.17333 +550.3 0.00241 550.3 0.17295 +550.35 0.0024 550.35 0.17277 +550.4 0.0024 550.4 0.17298 +550.45 0.0024 550.45 0.17354 +550.5 0.0024 550.5 0.17415 +550.55 0.0024 550.55 0.17498 +550.6 0.0024 550.6 0.17594 +550.65 0.0024 550.65 0.17634 +550.7 0.0024 550.7 0.17638 +550.75 0.0024 550.75 0.17625 +550.8 0.0024 550.8 0.17568 +550.85 0.0024 550.85 0.17512 +550.9 0.0024 550.9 0.17398 +550.95 0.00239 550.95 0.17246 +551 0.00239 551 0.17166 +551.05 0.00239 551.05 0.17019 +551.1 0.00238 551.1 0.16833 +551.15 0.00238 551.15 0.16718 +551.2 0.00237 551.2 0.16628 +551.25 0.00237 551.25 0.1646 +551.3 0.00236 551.3 0.1635 +551.35 0.00236 551.35 0.16272 +551.4 0.00235 551.4 0.16185 +551.45 0.00235 551.45 0.16192 +551.5 0.00234 551.5 0.1627 +551.55 0.00234 551.55 0.16418 +551.6 0.00233 551.6 0.16767 +551.65 0.00233 551.65 0.17179 +551.7 0.00233 551.7 0.17587 +551.75 0.00232 551.75 0.17896 +551.8 0.00232 551.8 0.18628 +551.85 0.00232 551.85 0.18911 +551.9 0.00232 551.9 0.19228 +551.95 0.00231 551.95 0.19461 +552 0.00231 552 0.19543 +552.05 0.00231 552.05 0.19545 +552.1 0.00231 552.1 0.19457 +552.15 0.0023 552.15 0.19329 +552.2 0.0023 552.2 0.19214 +552.25 0.0023 552.25 0.18982 +552.3 0.00229 552.3 0.18785 +552.35 0.00229 552.35 0.18679 +552.4 0.00228 552.4 0.18502 +552.45 0.00228 552.45 0.1828 +552.5 0.00227 552.5 0.18131 +552.55 0.00227 552.55 0.18007 +552.6 0.00226 552.6 0.17794 +552.65 0.00226 552.65 0.17623 +552.7 0.00225 552.7 0.17519 +552.75 0.00225 552.75 0.17319 +552.8 0.00224 552.8 0.17157 +552.85 0.00224 552.85 0.17091 +552.9 0.00223 552.9 0.1702 +552.95 0.00223 552.95 0.16983 +553 0.00222 553 0.16972 +553.05 0.00222 553.05 0.1701 +553.1 0.00222 553.1 0.1714 +553.15 0.00221 553.15 0.17268 +553.2 0.00221 553.2 0.17371 +553.25 0.00221 553.25 0.17501 +553.3 0.0022 553.3 0.1759 +553.35 0.0022 553.35 0.17618 +553.4 0.0022 553.4 0.17606 +553.45 0.00219 553.45 0.17542 +553.5 0.00219 553.5 0.17449 +553.55 0.00219 553.55 0.17356 +553.6 0.00218 553.6 0.17191 +553.65 0.00218 553.65 0.1702 +553.7 0.00217 553.7 0.1692 +553.75 0.00217 553.75 0.16773 +553.8 0.00217 553.8 0.16602 +553.85 0.00216 553.85 0.16477 +553.9 0.00216 553.9 0.16374 +553.95 0.00216 553.95 0.162 +554 0.00215 554 0.16082 +554.05 0.00215 554.05 0.15994 +554.1 0.00215 554.1 0.15852 +554.15 0.00214 554.15 0.15746 +554.2 0.00214 554.2 0.15722 +554.25 0.00213 554.25 0.15745 +554.3 0.00213 554.3 0.15865 +554.35 0.00212 554.35 0.1605 +554.4 0.00212 554.4 0.16246 +554.45 0.00211 554.45 0.16673 +554.5 0.00211 554.5 0.17132 +554.55 0.0021 554.55 0.1747 +554.6 0.0021 554.6 0.17958 +554.65 0.00209 554.65 0.18349 +554.7 0.00209 554.7 0.18544 +554.75 0.00208 554.75 0.18688 +554.8 0.00208 554.8 0.1877 +554.85 0.00207 554.85 0.18736 +554.9 0.00206 554.9 0.18679 +554.95 0.00206 554.95 0.18476 +555 0.00205 555 0.18274 +555.05 0.00205 555.05 0.18138 +555.1 0.00204 555.1 0.17955 +555.15 0.00203 555.15 0.17699 +555.2 0.00203 555.2 0.17578 +555.25 0.00202 555.25 0.17435 +555.3 0.00201 555.3 0.17243 +555.35 0.00201 555.35 0.1709 +555.4 0.002 555.4 0.16973 +555.45 0.002 555.45 0.16787 +555.5 0.00201 555.5 0.16688 +555.55 0.00201 555.55 0.16651 +555.6 0.00201 555.6 0.16661 +555.65 0.00201 555.65 0.16716 +555.7 0.00201 555.7 0.16803 +555.75 0.00202 555.75 0.16934 +555.8 0.00202 555.8 0.17128 +555.85 0.00202 555.85 0.17317 +555.9 0.00202 555.9 0.1743 +555.95 0.00203 555.95 0.17538 +556 0.00203 556 0.17597 +556.05 0.00203 556.05 0.17578 +556.1 0.00202 556.1 0.17526 +556.15 0.00202 556.15 0.17399 +556.2 0.00202 556.2 0.17284 +556.25 0.00201 556.25 0.17168 +556.3 0.00201 556.3 0.16969 +556.35 0.00201 556.35 0.16832 +556.4 0.002 556.4 0.16727 +556.45 0.002 556.45 0.16577 +556.5 0.002 556.5 0.16423 +556.55 0.00199 556.55 0.16323 +556.6 0.00199 556.6 0.16218 +556.65 0.00199 556.65 0.16077 +556.7 0.00198 556.7 0.15974 +556.75 0.00197 556.75 0.15903 +556.8 0.00196 556.8 0.15749 +556.85 0.00195 556.85 0.15634 +556.9 0.00194 556.9 0.15549 +556.95 0.00193 556.95 0.15436 +557 0.00193 557 0.15337 +557.05 0.00192 557.05 0.153 +557.1 0.00191 557.1 0.15312 +557.15 0.0019 557.15 0.15415 +557.2 0.00189 557.2 0.1558 +557.25 0.00188 557.25 0.15764 +557.3 0.00187 557.3 0.1613 +557.35 0.00187 557.35 0.1655 +557.4 0.00187 557.4 0.1682 +557.45 0.00187 557.45 0.17151 +557.5 0.00187 557.5 0.1751 +557.55 0.00188 557.55 0.17689 +557.6 0.00188 557.6 0.17774 +557.65 0.00188 557.65 0.17808 +557.7 0.00188 557.7 0.17758 +557.75 0.00188 557.75 0.17673 +557.8 0.00188 557.8 0.17518 +557.85 0.00188 557.85 0.17313 +557.9 0.00188 557.9 0.17175 +557.95 0.00188 557.95 0.17022 +558 0.00187 558 0.16837 +558.05 0.00187 558.05 0.16698 +558.1 0.00186 558.1 0.16577 +558.15 0.00185 558.15 0.16421 +558.2 0.00185 558.2 0.16297 +558.25 0.00184 558.25 0.16261 +558.3 0.00184 558.3 0.16246 +558.35 0.00183 558.35 0.16308 +558.4 0.00182 558.4 0.16394 +558.45 0.00182 558.45 0.16523 +558.5 0.00181 558.5 0.16772 +558.55 0.00181 558.55 0.16971 +558.6 0.0018 558.6 0.17139 +558.65 0.0018 558.65 0.17342 +558.7 0.00179 558.7 0.17453 +558.75 0.00179 558.75 0.175 +558.8 0.00178 558.8 0.17506 +558.85 0.00178 558.85 0.17451 +558.9 0.00177 558.9 0.1737 +558.95 0.00177 558.95 0.17262 +559 0.00176 559 0.17102 +559.05 0.00176 559.05 0.16965 +559.1 0.00175 559.1 0.16871 +559.15 0.00175 559.15 0.1673 +559.2 0.00174 559.2 0.16543 +559.25 0.00175 559.25 0.1646 +559.3 0.00175 559.3 0.16326 +559.35 0.00175 559.35 0.16165 +559.4 0.00175 559.4 0.1605 +559.45 0.00175 559.45 0.15939 +559.5 0.00175 559.5 0.15773 +559.55 0.00175 559.55 0.15633 +559.6 0.00175 559.6 0.15548 +559.65 0.00175 559.65 0.15425 +559.7 0.00175 559.7 0.15267 +559.75 0.00175 559.75 0.15202 +559.8 0.00175 559.8 0.15084 +559.85 0.00175 559.85 0.14944 +559.9 0.00175 559.9 0.14847 +559.95 0.00175 559.95 0.14764 +560 0.00174 560 0.14735 +560.05 0.00174 560.05 0.14765 +560.1 0.00174 560.1 0.1483 +560.15 0.00173 560.15 0.14981 +560.2 0.00173 560.2 0.15237 +560.25 0.00173 560.25 0.15476 +560.3 0.00172 560.3 0.15751 +560.35 0.00172 560.35 0.16116 +560.4 0.00172 560.4 0.16387 +560.45 0.00171 560.45 0.16552 +560.5 0.00171 560.5 0.16779 +560.55 0.0017 560.55 0.16844 +560.6 0.00169 560.6 0.16842 +560.65 0.00168 560.65 0.16789 +560.7 0.00168 560.7 0.1666 +560.75 0.00167 560.75 0.16543 +560.8 0.00166 560.8 0.16406 +560.85 0.00166 560.85 0.16254 +560.9 0.00165 560.9 0.16117 +560.95 0.00164 560.95 0.15994 +561 0.00163 561 0.15876 +561.05 0.00163 561.05 0.15813 +561.1 0.00162 561.1 0.15803 +561.15 0.00162 561.15 0.15842 +561.2 0.00162 561.2 0.1597 +561.25 0.00162 561.25 0.16132 +561.3 0.00162 561.3 0.16299 +561.35 0.00162 561.35 0.16627 +561.4 0.00162 561.4 0.169 +561.45 0.00162 561.45 0.17075 +561.5 0.00162 561.5 0.17273 +561.55 0.00162 561.55 0.17424 +561.6 0.00162 561.6 0.17453 +561.65 0.00162 561.65 0.17437 +561.7 0.00161 561.7 0.17357 +561.75 0.00161 561.75 0.17255 +561.8 0.00161 561.8 0.1713 +561.85 0.00161 561.85 0.16948 +561.9 0.0016 561.9 0.16775 +561.95 0.0016 561.95 0.16652 +562 0.0016 562 0.16503 +562.05 0.00159 562.05 0.16327 +562.1 0.00159 562.1 0.16205 +562.15 0.00159 562.15 0.16084 +562.2 0.00158 562.2 0.15919 +562.25 0.00158 562.25 0.15789 +562.3 0.00158 562.3 0.15686 +562.35 0.00157 562.35 0.15538 +562.4 0.00157 562.4 0.15396 +562.45 0.00156 562.45 0.15307 +562.5 0.00155 562.5 0.15191 +562.55 0.00154 562.55 0.15035 +562.6 0.00154 562.6 0.14929 +562.65 0.00153 562.65 0.14849 +562.7 0.00152 562.7 0.14717 +562.75 0.00152 562.75 0.14627 +562.8 0.00151 562.8 0.14542 +562.85 0.0015 562.85 0.14429 +562.9 0.00149 562.9 0.14327 +562.95 0.00149 562.95 0.14264 +563 0.00148 563 0.14224 +563.05 0.00148 563.05 0.14206 +563.1 0.00148 563.1 0.14238 +563.15 0.00148 563.15 0.14313 +563.2 0.00147 563.2 0.14499 +563.25 0.00147 563.25 0.14726 +563.3 0.00147 563.3 0.14922 +563.35 0.00147 563.35 0.15195 +563.4 0.00147 563.4 0.15503 +563.45 0.00147 563.45 0.15661 +563.5 0.00146 563.5 0.15783 +563.55 0.00146 563.55 0.15894 +563.6 0.00146 563.6 0.15918 +563.65 0.00146 563.65 0.15907 +563.7 0.00145 563.7 0.15801 +563.75 0.00145 563.75 0.15677 +563.8 0.00144 563.8 0.15577 +563.85 0.00144 563.85 0.1545 +563.9 0.00143 563.9 0.15353 +563.95 0.00143 563.95 0.15314 +564 0.00142 564 0.15329 +564.05 0.00142 564.05 0.15433 +564.1 0.00142 564.1 0.15579 +564.15 0.00141 564.15 0.1574 +564.2 0.00141 564.2 0.16022 +564.25 0.0014 564.25 0.16397 +564.3 0.0014 564.3 0.16623 +564.35 0.0014 564.35 0.16853 +564.4 0.0014 564.4 0.17079 +564.45 0.0014 564.45 0.17167 +564.5 0.00139 564.5 0.17194 +564.55 0.00139 564.55 0.17162 +564.6 0.00139 564.6 0.17061 +564.65 0.00139 564.65 0.1696 +564.7 0.00139 564.7 0.16758 +564.75 0.00139 564.75 0.16583 +564.8 0.00138 564.8 0.16477 +564.85 0.00138 564.85 0.16347 +564.9 0.00138 564.9 0.16161 +564.95 0.00137 564.95 0.16001 +565 0.00137 565 0.15896 +565.05 0.00137 565.05 0.15737 +565.1 0.00136 565.1 0.15594 +565.15 0.00136 565.15 0.15493 +565.2 0.00135 565.2 0.15378 +565.25 0.00135 565.25 0.15229 +565.3 0.00134 565.3 0.15146 +565.35 0.00134 565.35 0.15049 +565.4 0.00133 565.4 0.14936 +565.45 0.00133 565.45 0.14842 +565.5 0.00133 565.5 0.14764 +565.55 0.00132 565.55 0.14647 +565.6 0.00132 565.6 0.14537 +565.65 0.00132 565.65 0.14461 +565.7 0.00132 565.7 0.14349 +565.75 0.00132 565.75 0.14236 +565.8 0.00132 565.8 0.14148 +565.85 0.00131 565.85 0.14067 +565.9 0.00131 565.9 0.13964 +565.95 0.00131 565.95 0.13867 +566 0.00131 566 0.13794 +566.05 0.00131 566.05 0.1371 +566.1 0.0013 566.1 0.13674 +566.15 0.0013 566.15 0.1369 +566.2 0.0013 566.2 0.13741 +566.25 0.00129 566.25 0.13862 +566.3 0.00128 566.3 0.14017 +566.35 0.00128 566.35 0.14153 +566.4 0.00127 566.4 0.14411 +566.45 0.00127 566.45 0.14623 +566.5 0.00126 566.5 0.14759 +566.55 0.00126 566.55 0.14928 +566.6 0.00125 566.6 0.15039 +566.65 0.00124 566.65 0.15058 +566.7 0.00124 566.7 0.15049 +566.75 0.00123 566.75 0.14996 +566.8 0.00123 566.8 0.14936 +566.85 0.00123 566.85 0.14869 +566.9 0.00122 566.9 0.14853 +566.95 0.00122 566.95 0.14899 +567 0.00122 567 0.14971 +567.05 0.00121 567.05 0.15148 +567.1 0.00121 567.1 0.15395 +567.15 0.00121 567.15 0.15632 +567.2 0.00121 567.2 0.1588 +567.25 0.0012 567.25 0.16241 +567.3 0.0012 567.3 0.16487 +567.35 0.0012 567.35 0.16607 +567.4 0.00119 567.4 0.16721 +567.45 0.00119 567.45 0.16734 +567.5 0.00118 567.5 0.16691 +567.55 0.00118 567.55 0.16609 +567.6 0.00118 567.6 0.16427 +567.65 0.00117 567.65 0.16285 +567.7 0.00117 567.7 0.16169 +567.75 0.00116 567.75 0.15989 +567.8 0.00116 567.8 0.15848 +567.85 0.00115 567.85 0.15759 +567.9 0.00115 567.9 0.15606 +567.95 0.00115 567.95 0.15456 +568 0.00114 568 0.15361 +568.05 0.00114 568.05 0.15261 +568.1 0.00113 568.1 0.15144 +568.15 0.00113 568.15 0.15054 +568.2 0.00112 568.2 0.15013 +568.25 0.00112 568.25 0.14883 +568.3 0.00112 568.3 0.14794 +568.35 0.00111 568.35 0.14725 +568.4 0.00111 568.4 0.14629 +568.45 0.0011 568.45 0.14498 +568.5 0.0011 568.5 0.1442 +568.55 0.00109 568.55 0.1434 +568.6 0.00109 568.6 0.14204 +568.65 0.00109 568.65 0.1409 +568.7 0.00108 568.7 0.14027 +568.75 0.00108 568.75 0.13912 +568.8 0.00108 568.8 0.13813 +568.85 0.00108 568.85 0.13751 +568.9 0.00108 568.9 0.13657 +568.95 0.00108 568.95 0.13547 +569 0.00107 569 0.13457 +569.05 0.00107 569.05 0.13398 +569.1 0.00107 569.1 0.13301 +569.15 0.00107 569.15 0.13249 +569.2 0.00107 569.2 0.13211 +569.25 0.00107 569.25 0.13202 +569.3 0.00106 569.3 0.13258 +569.35 0.00106 569.35 0.13318 +569.4 0.00106 569.4 0.13423 +569.45 0.00105 569.45 0.13616 +569.5 0.00105 569.5 0.13765 +569.55 0.00104 569.55 0.13898 +569.6 0.00104 569.6 0.14076 +569.65 0.00103 569.65 0.14193 +569.7 0.00103 569.7 0.14243 +569.75 0.00103 569.75 0.14272 +569.8 0.00102 569.8 0.14256 +569.85 0.00102 569.85 0.14233 +569.9 0.00101 569.9 0.14224 +569.95 0.00101 569.95 0.14273 +570 0.00101 570 0.14382 +570.05 0.001 570.05 0.14486 +570.1 0.001 570.1 0.14762 +570.15 9.98E-04 570.15 0.15061 +570.2 9.95E-04 570.2 0.15302 +570.25 9.93E-04 570.25 0.15599 +570.3 9.90E-04 570.3 0.15903 +570.35 9.87E-04 570.35 0.16054 +570.4 9.84E-04 570.4 0.16133 +570.45 9.81E-04 570.45 0.16183 +570.5 9.78E-04 570.5 0.16142 +570.55 9.75E-04 570.55 0.16094 +570.6 9.74E-04 570.6 0.15936 +570.65 9.72E-04 570.65 0.15779 +570.7 9.71E-04 570.7 0.15668 +570.75 9.69E-04 570.75 0.15527 +570.8 9.67E-04 570.8 0.15394 +570.85 9.66E-04 570.85 0.15298 +570.9 9.64E-04 570.9 0.15205 +570.95 9.63E-04 570.95 0.15107 +571 9.61E-04 571 0.15029 +571.05 9.59E-04 571.05 0.14975 +571.1 9.58E-04 571.1 0.14908 +571.15 9.56E-04 571.15 0.14839 +571.2 9.54E-04 571.2 0.14784 +571.25 9.51E-04 571.25 0.14724 +571.3 9.49E-04 571.3 0.14623 +571.35 9.46E-04 571.35 0.14521 +571.4 9.43E-04 571.4 0.14453 +571.45 9.40E-04 571.45 0.14332 +571.5 9.37E-04 571.5 0.14227 +571.55 9.34E-04 571.55 0.14153 +571.6 9.31E-04 571.6 0.14043 +571.65 9.29E-04 571.65 0.13929 +571.7 9.26E-04 571.7 0.13837 +571.75 9.23E-04 571.75 0.13746 +571.8 9.20E-04 571.8 0.13642 +571.85 9.16E-04 571.85 0.13561 +571.9 9.12E-04 571.9 0.13496 +571.95 9.08E-04 571.95 0.13402 +572 9.04E-04 572 0.13321 +572.05 9.00E-04 572.05 0.13266 +572.1 8.96E-04 572.1 0.13198 +572.15 8.92E-04 572.15 0.13114 +572.2 8.88E-04 572.2 0.13059 +572.25 8.83E-04 572.25 0.13008 +572.3 8.79E-04 572.3 0.1294 +572.35 8.75E-04 572.35 0.12884 +572.4 8.71E-04 572.4 0.12833 +572.45 8.67E-04 572.45 0.12809 +572.5 8.64E-04 572.5 0.1279 +572.55 8.61E-04 572.55 0.12797 +572.6 8.59E-04 572.6 0.12835 +572.65 8.56E-04 572.65 0.1293 +572.7 8.53E-04 572.7 0.13036 +572.75 8.50E-04 572.75 0.13118 +572.8 8.47E-04 572.8 0.13251 +572.85 8.45E-04 572.85 0.13336 +572.9 8.42E-04 572.9 0.13384 +572.95 8.39E-04 572.95 0.1344 +573 8.36E-04 573 0.13499 +573.05 8.33E-04 573.05 0.13554 +573.1 8.29E-04 573.1 0.13647 +573.15 8.24E-04 573.15 0.13809 +573.2 8.19E-04 573.2 0.13983 +573.25 8.13E-04 573.25 0.14163 +573.3 8.08E-04 573.3 0.14516 +573.35 8.03E-04 573.35 0.14836 +573.4 7.97E-04 573.4 0.15039 +573.45 7.92E-04 573.45 0.15279 +573.5 7.86E-04 573.5 0.1544 +573.55 7.81E-04 573.55 0.15493 +573.6 7.76E-04 573.6 0.15499 +573.65 7.70E-04 573.65 0.15448 +573.7 7.65E-04 573.7 0.15354 +573.75 7.64E-04 573.75 0.15276 +573.8 7.64E-04 573.8 0.15133 +573.85 7.63E-04 573.85 0.15033 +573.9 7.63E-04 573.9 0.14967 +573.95 7.63E-04 573.95 0.14906 +574 7.63E-04 574 0.14836 +574.05 7.63E-04 574.05 0.14808 +574.1 7.62E-04 574.1 0.14788 +574.15 7.62E-04 574.15 0.14745 +574.2 7.62E-04 574.2 0.14695 +574.25 7.62E-04 574.25 0.14658 +574.3 7.62E-04 574.3 0.14588 +574.35 7.60E-04 574.35 0.14483 +574.4 7.55E-04 574.4 0.14417 +574.45 7.50E-04 574.45 0.14312 +574.5 7.44E-04 574.5 0.14195 +574.55 7.39E-04 574.55 0.14099 +574.6 7.34E-04 574.6 0.14022 +574.65 7.29E-04 574.65 0.13886 +574.7 7.23E-04 574.7 0.13781 +574.75 7.18E-04 574.75 0.13699 +574.8 7.13E-04 574.8 0.13576 +574.85 7.07E-04 574.85 0.13508 +574.9 7.02E-04 574.9 0.13432 +574.95 6.97E-04 574.95 0.13354 +575 6.93E-04 575 0.13262 +575.05 6.90E-04 575.05 0.13186 +575.1 6.87E-04 575.1 0.1313 +575.15 6.85E-04 575.15 0.13042 +575.2 6.82E-04 575.2 0.12969 +575.25 6.79E-04 575.25 0.12911 +575.3 6.76E-04 575.3 0.12834 +575.35 6.74E-04 575.35 0.12752 +575.4 6.71E-04 575.4 0.12679 +575.45 6.68E-04 575.45 0.1262 +575.5 6.66E-04 575.5 0.12536 +575.55 6.63E-04 575.55 0.12472 +575.6 6.60E-04 575.6 0.12431 +575.65 6.57E-04 575.65 0.12361 +575.7 6.55E-04 575.7 0.12305 +575.75 6.52E-04 575.75 0.12278 +575.8 6.49E-04 575.8 0.12255 +575.85 6.47E-04 575.85 0.12273 +575.9 6.44E-04 575.9 0.12301 +575.95 6.41E-04 575.95 0.12355 +576 6.39E-04 576 0.12442 +576.05 6.36E-04 576.05 0.12526 +576.1 6.33E-04 576.1 0.12595 +576.15 6.30E-04 576.15 0.127 +576.2 6.28E-04 576.2 0.12844 +576.25 6.24E-04 576.25 0.12958 +576.3 6.19E-04 576.3 0.13133 +576.35 6.14E-04 576.35 0.13391 +576.4 6.08E-04 576.4 0.13614 +576.45 6.03E-04 576.45 0.13832 +576.5 5.98E-04 576.5 0.14184 +576.55 5.93E-04 576.55 0.14404 +576.6 5.88E-04 576.6 0.14554 +576.65 5.82E-04 576.65 0.14699 +576.7 5.77E-04 576.7 0.14791 +576.75 5.72E-04 576.75 0.14784 +576.8 5.67E-04 576.8 0.14748 +576.85 5.61E-04 576.85 0.14682 +576.9 5.61E-04 576.9 0.14616 +576.95 5.62E-04 576.95 0.14582 +577 5.63E-04 577 0.14545 +577.05 5.64E-04 577.05 0.14532 +577.1 5.65E-04 577.1 0.14541 +577.15 5.66E-04 577.15 0.14546 +577.2 5.67E-04 577.2 0.14547 +577.25 5.68E-04 577.25 0.1453 +577.3 5.69E-04 577.3 0.14493 +577.35 5.71E-04 577.35 0.1442 +577.4 5.72E-04 577.4 0.14349 +577.45 5.73E-04 577.45 0.14289 +577.5 5.74E-04 577.5 0.14167 +577.55 5.71E-04 577.55 0.14058 +577.6 5.68E-04 577.6 0.13981 +577.65 5.66E-04 577.65 0.13879 +577.7 5.63E-04 577.7 0.13759 +577.75 5.60E-04 577.75 0.13675 +577.8 5.58E-04 577.8 0.13595 +577.85 5.55E-04 577.85 0.13486 +577.9 5.52E-04 577.9 0.13396 +577.95 5.50E-04 577.95 0.1334 +578 5.47E-04 578 0.13251 +578.05 5.44E-04 578.05 0.13149 +578.1 5.42E-04 578.1 0.13086 +578.15 5.37E-04 578.15 0.1302 +578.2 5.31E-04 578.2 0.12933 +578.25 5.24E-04 578.25 0.12863 +578.3 5.18E-04 578.3 0.1281 +578.35 5.12E-04 578.35 0.12711 +578.4 5.05E-04 578.4 0.12626 +578.45 4.99E-04 578.45 0.12572 +578.5 4.92E-04 578.5 0.12502 +578.55 4.86E-04 578.55 0.12418 +578.6 4.80E-04 578.6 0.12388 +578.65 4.73E-04 578.65 0.1233 +578.7 4.67E-04 578.7 0.12247 +578.75 4.60E-04 578.75 0.12191 +578.8 4.60E-04 578.8 0.12146 +578.85 4.61E-04 578.85 0.1208 +578.9 4.63E-04 578.9 0.12034 +578.95 4.64E-04 578.95 0.12002 +579 4.65E-04 579 0.11947 +579.05 4.66E-04 579.05 0.11896 +579.1 4.67E-04 579.1 0.11869 +579.15 4.68E-04 579.15 0.11846 +579.2 4.69E-04 579.2 0.11827 +579.25 4.70E-04 579.25 0.11823 +579.3 4.72E-04 579.3 0.11819 +579.35 4.73E-04 579.35 0.11863 +579.4 4.73E-04 579.4 0.11902 +579.45 4.69E-04 579.45 0.11965 +579.5 4.65E-04 579.5 0.12063 +579.55 4.61E-04 579.55 0.12216 +579.6 4.57E-04 579.6 0.12365 +579.65 4.53E-04 579.65 0.12499 +579.7 4.50E-04 579.7 0.12768 +579.75 4.46E-04 579.75 0.13028 +579.8 4.42E-04 579.8 0.13195 +579.85 4.38E-04 579.85 0.13486 +579.9 4.34E-04 579.9 0.13727 +579.95 4.30E-04 579.95 0.13833 +580 4.26E-04 580 0.13934 +580.05 4.20E-04 580.05 0.14035 +580.1 4.13E-04 580.1 0.1408 +580.15 4.05E-04 580.15 0.14089 +580.2 3.98E-04 580.2 0.14108 +580.25 3.90E-04 580.25 0.14134 +580.3 3.83E-04 580.3 0.14144 +580.35 3.75E-04 580.35 0.14178 +580.4 3.68E-04 580.4 0.14243 +580.45 3.60E-04 580.45 0.14266 +580.5 3.52E-04 580.5 0.14279 +580.55 3.45E-04 580.55 0.14244 +580.6 3.37E-04 580.6 0.1422 +580.65 3.30E-04 580.65 0.14201 +580.7 3.31E-04 580.7 0.14083 +580.75 3.32E-04 580.75 0.13983 +580.8 3.33E-04 580.8 0.1391 +580.85 3.34E-04 580.85 0.13809 +580.9 3.35E-04 580.9 0.13694 +580.95 3.36E-04 580.95 0.13604 +581 3.38E-04 581 0.13547 +581.05 3.39E-04 581.05 0.1343 +581.1 3.40E-04 581.1 0.13327 +581.15 3.41E-04 581.15 0.13271 +581.2 3.42E-04 581.2 0.13172 +581.25 3.43E-04 581.25 0.13079 +581.3 3.43E-04 581.3 0.13031 +581.35 3.39E-04 581.35 0.12958 +581.4 3.35E-04 581.4 0.12863 +581.45 3.31E-04 581.45 0.12778 +581.5 3.28E-04 581.5 0.12746 +581.55 3.24E-04 581.55 0.12637 +581.6 3.20E-04 581.6 0.12574 +581.65 3.16E-04 581.65 0.12524 +581.7 3.13E-04 581.7 0.12445 +581.75 3.09E-04 581.75 0.1238 +581.8 3.05E-04 581.8 0.12322 +581.85 3.01E-04 581.85 0.12278 +581.9 2.97E-04 581.9 0.12199 +581.95 2.95E-04 581.95 0.12151 +582 2.94E-04 582 0.1212 +582.05 2.93E-04 582.05 0.12068 +582.1 2.91E-04 582.1 0.12011 +582.15 2.90E-04 582.15 0.11985 +582.2 2.89E-04 582.2 0.1194 +582.25 2.88E-04 582.25 0.11883 +582.3 2.86E-04 582.3 0.11854 +582.35 2.85E-04 582.35 0.11812 +582.4 2.84E-04 582.4 0.11758 +582.45 2.82E-04 582.45 0.11708 +582.5 2.81E-04 582.5 0.11685 +582.55 2.80E-04 582.55 0.11624 +582.6 2.77E-04 582.6 0.11575 +582.65 2.75E-04 582.65 0.11554 +582.7 2.72E-04 582.7 0.11506 +582.75 2.70E-04 582.75 0.11458 +582.8 2.67E-04 582.8 0.11443 +582.85 2.65E-04 582.85 0.11423 +582.9 2.62E-04 582.9 0.11407 +582.95 2.60E-04 582.95 0.11408 +583 2.57E-04 583 0.11412 +583.05 2.55E-04 583.05 0.11488 +583.1 2.52E-04 583.1 0.11611 +583.15 2.49E-04 583.15 0.11717 +583.2 2.46E-04 583.2 0.11891 +583.25 2.43E-04 583.25 0.12135 +583.3 2.39E-04 583.3 0.12297 +583.35 2.35E-04 583.35 0.1245 +583.4 2.31E-04 583.4 0.12765 +583.45 2.28E-04 583.45 0.12974 +583.5 2.24E-04 583.5 0.13095 +583.55 2.20E-04 583.55 0.13286 +583.6 2.17E-04 583.6 0.13437 +583.65 2.13E-04 583.65 0.13506 +583.7 2.09E-04 583.7 0.13585 +583.75 2.05E-04 583.75 0.13697 +583.8 2.02E-04 583.8 0.13771 +583.85 2.01E-04 583.85 0.13829 +583.9 2.01E-04 583.9 0.13899 +583.95 2.01E-04 583.95 0.13929 +584 2.01E-04 584 0.13931 +584.05 2.01E-04 584.05 0.1391 +584.1 2.01E-04 584.1 0.13861 +584.15 2.01E-04 584.15 0.13826 +584.2 2.01E-04 584.2 0.13752 +584.25 2.01E-04 584.25 0.13629 +584.3 2.01E-04 584.3 0.13551 +584.35 2.01E-04 584.35 0.13498 +584.4 2.00E-04 584.4 0.13381 +584.45 1.99E-04 584.45 0.13284 +584.5 1.93E-04 584.5 0.13226 +584.55 1.87E-04 584.55 0.13136 +584.6 1.81E-04 584.6 0.1304 +584.65 1.75E-04 584.65 0.12999 +584.7 1.68E-04 584.7 0.12939 +584.75 1.62E-04 584.75 0.12835 +584.8 1.56E-04 584.8 0.12762 +584.85 1.50E-04 584.85 0.12714 +584.9 1.44E-04 584.9 0.12626 +584.95 1.38E-04 584.95 0.12548 +585 1.32E-04 585 0.12518 +585.05 1.25E-04 585.05 0.12463 +585.1 1.22E-04 585.1 0.12362 +585.15 1.19E-04 585.15 0.12319 +585.2 1.17E-04 585.2 0.12281 +585.25 1.14E-04 585.25 0.12212 +585.3 1.12E-04 585.3 0.12165 +585.35 1.09E-04 585.35 0.1214 +585.4 1.07E-04 585.4 0.12079 +585.45 1.04E-04 585.45 0.12026 +585.5 1.02E-04 585.5 0.11977 +585.55 9.94E-05 585.55 0.11944 +585.6 9.69E-05 585.6 0.11887 +585.65 9.45E-05 585.65 0.11853 +585.7 9.20E-05 585.7 0.1182 +585.75 9.08E-05 585.75 0.11767 +585.8 8.95E-05 585.8 0.11716 +585.85 8.83E-05 585.85 0.11674 +585.9 8.71E-05 585.9 0.11629 +585.95 8.59E-05 585.95 0.11566 +586 8.46E-05 586 0.1154 +586.05 8.34E-05 586.05 0.115 +586.1 8.22E-05 586.1 0.11436 +586.15 8.09E-05 586.15 0.11389 +586.2 7.97E-05 586.2 0.11364 +586.25 7.85E-05 586.25 0.11313 +586.3 7.72E-05 586.3 0.11278 +586.35 7.52E-05 586.35 0.11249 +586.4 7.15E-05 586.4 0.11219 +586.45 6.79E-05 586.45 0.11175 +586.5 6.43E-05 586.5 0.11147 +586.55 6.06E-05 586.55 0.11121 +586.6 5.70E-05 586.6 0.11076 +586.65 5.33E-05 586.65 0.11055 +586.7 4.97E-05 586.7 0.11049 +586.75 4.61E-05 586.75 0.11058 +586.8 4.24E-05 586.8 0.11116 +586.85 3.88E-05 586.85 0.11185 +586.9 3.51E-05 586.9 0.11281 +586.95 3.15E-05 586.95 0.11465 +587 2.87E-05 587 0.11643 +587.05 2.63E-05 587.05 0.11793 +587.1 2.39E-05 587.1 0.12067 +587.15 2.15E-05 587.15 0.12355 +587.2 1.91E-05 587.2 0.12535 +587.25 1.67E-05 587.25 0.12747 +587.3 1.42E-05 587.3 0.12997 +587.35 1.18E-05 587.35 0.13119 +587.4 9.42E-06 587.4 0.13244 +587.45 7.00E-06 587.45 0.13396 +587.5 4.59E-06 587.5 0.13466 +587.55 2.17E-06 587.55 0.13508 +587.6 -1.21E-07 587.6 0.13522 +587.65 -1.32E-06 587.65 0.13492 +587.7 -2.52E-06 587.7 0.13465 +587.75 -3.72E-06 587.75 0.13403 +587.8 -4.92E-06 587.8 0.13303 +587.85 -6.12E-06 587.85 0.13224 +587.9 -7.33E-06 587.9 0.1317 +587.95 -8.53E-06 587.95 0.13078 +588 -9.73E-06 588 0.13006 +588.05 -1.09E-05 588.05 0.12961 +588.1 -1.21E-05 588.1 0.12864 +588.15 -1.33E-05 588.15 0.12771 +588.2 -1.45E-05 588.2 0.12716 +588.25 -1.75E-05 588.25 0.12641 +588.3 -2.22E-05 588.3 0.12562 +588.35 -2.70E-05 588.35 0.12495 +588.4 -3.18E-05 588.4 0.12455 +588.45 -3.66E-05 588.45 0.12381 +588.5 -4.14E-05 588.5 0.12315 +588.55 -4.62E-05 588.55 0.12266 +588.6 -5.10E-05 588.6 0.12217 +588.65 -5.57E-05 588.65 0.12148 +588.7 -6.05E-05 588.7 0.12113 +588.75 -6.53E-05 588.75 0.12062 +588.8 -7.01E-05 588.8 0.12014 +588.85 -7.49E-05 588.85 0.11962 +588.9 -7.45E-05 588.9 0.11907 +588.95 -7.33E-05 588.95 0.11848 +589 -7.21E-05 589 0.118 +589.05 -7.09E-05 589.05 0.11755 +589.1 -6.97E-05 589.1 0.11703 +589.15 -6.85E-05 589.15 0.11651 +589.2 -6.73E-05 589.2 0.11608 +589.25 -6.61E-05 589.25 0.11561 +589.3 -6.48E-05 589.3 0.11506 +589.35 -6.36E-05 589.35 0.11467 +589.4 -6.24E-05 589.4 0.1144 +589.45 -6.12E-05 589.45 0.11387 +589.5 -6.13E-05 589.5 0.11327 +589.55 -6.61E-05 589.55 0.11295 +589.6 -7.08E-05 589.6 0.11264 +589.65 -7.56E-05 589.65 0.11215 +589.7 -8.03E-05 589.7 0.11186 +589.75 -8.51E-05 589.75 0.11165 +589.8 -8.98E-05 589.8 0.11109 +589.85 -9.46E-05 589.85 0.11072 +589.9 -9.93E-05 589.9 0.11058 +589.95 -1.04E-04 589.95 0.11018 +590 -1.09E-04 590 0.1097 +590.05 -1.14E-04 590.05 0.10949 +590.1 -1.18E-04 590.1 0.10921 +590.15 -1.19E-04 590.15 0.10892 +590.2 -1.18E-04 590.2 0.10862 +590.25 -1.17E-04 590.25 0.1083 +590.3 -1.16E-04 590.3 0.10796 +590.35 -1.15E-04 590.35 0.10776 +590.4 -1.13E-04 590.4 0.10762 +590.45 -1.12E-04 590.45 0.10746 +590.5 -1.11E-04 590.5 0.10771 +590.55 -1.10E-04 590.55 0.10818 +590.6 -1.09E-04 590.6 0.10889 +590.65 -1.07E-04 590.65 0.11045 +590.7 -1.06E-04 590.7 0.11197 +590.75 -1.05E-04 590.75 0.11351 +590.8 -1.12E-04 590.8 0.11649 +590.85 -1.19E-04 590.85 0.11953 +590.9 -1.26E-04 590.9 0.1217 +590.95 -1.33E-04 590.95 0.12451 +591 -1.40E-04 591 0.12716 +591.05 -1.47E-04 591.05 0.12866 +591.1 -1.54E-04 591.1 0.1295 +591.15 -1.61E-04 591.15 0.1304 +591.2 -1.69E-04 591.2 0.13062 +591.25 -1.76E-04 591.25 0.13058 +591.3 -1.83E-04 591.3 0.1303 +591.35 -1.90E-04 591.35 0.12974 +591.4 -1.95E-04 591.4 0.12929 +591.45 -1.96E-04 591.45 0.1287 +591.5 -1.97E-04 591.5 0.12791 +591.55 -1.98E-04 591.55 0.12724 +591.6 -1.99E-04 591.6 0.12679 +591.65 -2.00E-04 591.65 0.12597 +591.7 -2.02E-04 591.7 0.12534 +591.75 -2.03E-04 591.75 0.1248 +591.8 -2.04E-04 591.8 0.12422 +591.85 -2.05E-04 591.85 0.12335 +591.9 -2.06E-04 591.9 0.12292 +591.95 -2.07E-04 591.95 0.12232 +592 -2.08E-04 592 0.12158 +592.05 -2.09E-04 592.05 0.12122 +592.1 -2.11E-04 592.1 0.1207 +592.15 -2.12E-04 592.15 0.12005 +592.2 -2.13E-04 592.2 0.11952 +592.25 -2.14E-04 592.25 0.11904 +592.3 -2.15E-04 592.3 0.11854 +592.35 -2.16E-04 592.35 0.11793 +592.4 -2.17E-04 592.4 0.11748 +592.45 -2.18E-04 592.45 0.11709 +592.5 -2.20E-04 592.5 0.11638 +592.55 -2.21E-04 592.55 0.11604 +592.6 -2.22E-04 592.6 0.11567 +592.65 -2.23E-04 592.65 0.11497 +592.7 -2.25E-04 592.7 0.1146 +592.75 -2.28E-04 592.75 0.11427 +592.8 -2.30E-04 592.8 0.11375 +592.85 -2.32E-04 592.85 0.11324 +592.9 -2.35E-04 592.9 0.11291 +592.95 -2.37E-04 592.95 0.11247 +593 -2.39E-04 593 0.11215 +593.05 -2.42E-04 593.05 0.11163 +593.1 -2.44E-04 593.1 0.1114 +593.15 -2.46E-04 593.15 0.11099 +593.2 -2.48E-04 593.2 0.11063 +593.25 -2.51E-04 593.25 0.11028 +593.3 -2.55E-04 593.3 0.11002 +593.35 -2.60E-04 593.35 0.10965 +593.4 -2.66E-04 593.4 0.10923 +593.45 -2.72E-04 593.45 0.10908 +593.5 -2.78E-04 593.5 0.10868 +593.55 -2.84E-04 593.55 0.1084 +593.6 -2.89E-04 593.6 0.10815 +593.65 -2.95E-04 593.65 0.10779 +593.7 -3.01E-04 593.7 0.10752 +593.75 -3.07E-04 593.75 0.10735 +593.8 -3.13E-04 593.8 0.10715 +593.85 -3.18E-04 593.85 0.10678 +593.9 -3.24E-04 593.9 0.10651 +593.95 -3.23E-04 593.95 0.10634 +594 -3.21E-04 594 0.10612 +594.05 -3.18E-04 594.05 0.10588 +594.1 -3.16E-04 594.1 0.10572 +594.15 -3.13E-04 594.15 0.10546 +594.2 -3.11E-04 594.2 0.10535 +594.25 -3.09E-04 594.25 0.1052 +594.3 -3.06E-04 594.3 0.10531 +594.35 -3.04E-04 594.35 0.10607 +594.4 -3.01E-04 594.4 0.10695 +594.45 -2.99E-04 594.45 0.10791 +594.5 -2.97E-04 594.5 0.11006 +594.55 -2.95E-04 594.55 0.11266 +594.6 -2.98E-04 594.6 0.11471 +594.65 -3.00E-04 594.65 0.11728 +594.7 -3.02E-04 594.7 0.12022 +594.75 -3.04E-04 594.75 0.12207 +594.8 -3.07E-04 594.8 0.12329 +594.85 -3.09E-04 594.85 0.12505 +594.9 -3.11E-04 594.9 0.12583 +594.95 -3.13E-04 594.95 0.1261 +595 -3.16E-04 595 0.12619 +595.05 -3.18E-04 595.05 0.12592 +595.1 -3.20E-04 595.1 0.12557 +595.15 -3.22E-04 595.15 0.12503 +595.2 -3.25E-04 595.2 0.12437 +595.25 -3.27E-04 595.25 0.12379 +595.3 -3.29E-04 595.3 0.12329 +595.35 -3.31E-04 595.35 0.12258 +595.4 -3.34E-04 595.4 0.12192 +595.45 -3.36E-04 595.45 0.12152 +595.5 -3.38E-04 595.5 0.12087 +595.55 -3.40E-04 595.55 0.12019 +595.6 -3.43E-04 595.6 0.11967 +595.65 -3.45E-04 595.65 0.11915 +595.7 -3.47E-04 595.7 0.11855 +595.75 -3.50E-04 595.75 0.11805 +595.8 -3.52E-04 595.8 0.1176 +595.85 -3.53E-04 595.85 0.11707 +595.9 -3.54E-04 595.9 0.11651 +595.95 -3.55E-04 595.95 0.11615 +596 -3.56E-04 596 0.11562 +596.05 -3.57E-04 596.05 0.11491 +596.1 -3.58E-04 596.1 0.11467 +596.15 -3.59E-04 596.15 0.11435 +596.2 -3.60E-04 596.2 0.11383 +596.25 -3.61E-04 596.25 0.1133 +596.3 -3.63E-04 596.3 0.11303 +596.35 -3.64E-04 596.35 0.11257 +596.4 -3.65E-04 596.4 0.11212 +596.45 -3.68E-04 596.45 0.11185 +596.5 -3.75E-04 596.5 0.11143 +596.55 -3.82E-04 596.55 0.11097 +596.6 -3.88E-04 596.6 0.11065 +596.65 -3.95E-04 596.65 0.11041 +596.7 -4.02E-04 596.7 0.10999 +596.75 -4.09E-04 596.75 0.10963 +596.8 -4.16E-04 596.8 0.10938 +596.85 -4.23E-04 596.85 0.10916 +596.9 -4.30E-04 596.9 0.10862 +596.95 -4.36E-04 596.95 0.10841 +597 -4.43E-04 597 0.10808 +597.05 -4.50E-04 597.05 0.10773 +597.1 -4.50E-04 597.1 0.10745 +597.15 -4.48E-04 597.15 0.10717 +597.2 -4.45E-04 597.2 0.10688 +597.25 -4.43E-04 597.25 0.1067 +597.3 -4.40E-04 597.3 0.10641 +597.35 -4.38E-04 597.35 0.10616 +597.4 -4.36E-04 597.4 0.10598 +597.45 -4.33E-04 597.45 0.10568 +597.5 -4.31E-04 597.5 0.10553 +597.55 -4.28E-04 597.55 0.10519 +597.6 -4.26E-04 597.6 0.10498 +597.65 -4.24E-04 597.65 0.10481 +597.7 -4.22E-04 597.7 0.10444 +597.75 -4.27E-04 597.75 0.10427 +597.8 -4.31E-04 597.8 0.10406 +597.85 -4.36E-04 597.85 0.10395 +597.9 -4.40E-04 597.9 0.10368 +597.95 -4.45E-04 597.95 0.10351 +598 -4.49E-04 598 0.10342 +598.05 -4.54E-04 598.05 0.10335 +598.1 -4.58E-04 598.1 0.10346 +598.15 -4.63E-04 598.15 0.10368 +598.2 -4.67E-04 598.2 0.10438 +598.25 -4.72E-04 598.25 0.10579 +598.3 -4.76E-04 598.3 0.10697 +598.35 -4.80E-04 598.35 0.10899 +598.4 -4.84E-04 598.4 0.11174 +598.45 -4.87E-04 598.45 0.11378 +598.5 -4.90E-04 598.5 0.11542 +598.55 -4.94E-04 598.55 0.11813 +598.6 -4.97E-04 598.6 0.12 +598.65 -5.00E-04 598.65 0.12076 +598.7 -5.04E-04 598.7 0.12157 +598.75 -5.07E-04 598.75 0.1221 +598.8 -5.10E-04 598.8 0.12193 +598.85 -5.14E-04 598.85 0.12176 +598.9 -5.17E-04 598.9 0.12108 +598.95 -5.20E-04 598.95 0.12057 +599 -5.21E-04 599 0.12014 +599.05 -5.20E-04 599.05 0.11944 +599.1 -5.20E-04 599.1 0.11885 +599.15 -5.20E-04 599.15 0.11852 +599.2 -5.20E-04 599.2 0.11789 +599.25 -5.20E-04 599.25 0.11727 +599.3 -5.20E-04 599.3 0.11678 +599.35 -5.20E-04 599.35 0.11644 +599.4 -5.20E-04 599.4 0.1158 +599.45 -5.20E-04 599.45 0.11534 +599.5 -5.20E-04 599.5 0.11497 +599.55 -5.19E-04 599.55 0.11446 +599.6 -5.19E-04 599.6 0.11397 +599.65 -5.19E-04 599.65 0.11358 +599.7 -5.19E-04 599.7 0.11313 +599.75 -5.19E-04 599.75 0.11263 +599.8 -5.19E-04 599.8 0.11222 +599.85 -5.19E-04 599.85 0.11205 +599.9 -5.19E-04 599.9 0.11151 +599.95 -5.19E-04 599.95 0.11113 +600 -5.18E-04 600 0.11077 +600.05 -5.18E-04 600.05 0.11034 +600.1 -5.18E-04 600.1 0.11001 +600.15 -5.18E-04 600.15 0.10981 +600.2 -5.18E-04 600.2 0.10934 +600.25 -5.20E-04 600.25 0.10898 +600.3 -5.23E-04 600.3 0.10865 +600.35 -5.27E-04 600.35 0.10826 +600.4 -5.30E-04 600.4 0.10797 +600.45 -5.33E-04 600.45 0.10769 +600.5 -5.37E-04 600.5 0.10743 +600.55 -5.40E-04 600.55 0.10718 +600.6 -5.43E-04 600.6 0.1068 +600.65 -5.46E-04 600.65 0.10663 +600.7 -5.50E-04 600.7 0.10636 +600.75 -5.53E-04 600.75 0.10603 +600.8 -5.56E-04 600.8 0.10578 +600.85 -5.60E-04 600.85 0.10565 +600.9 -5.61E-04 600.9 0.10533 +600.95 -5.62E-04 600.95 0.10502 +601 -5.63E-04 601 0.10483 +601.05 -5.64E-04 601.05 0.10449 +601.1 -5.65E-04 601.1 0.10436 +601.15 -5.66E-04 601.15 0.10416 +601.2 -5.67E-04 601.2 0.10399 +601.25 -5.68E-04 601.25 0.10377 +601.3 -5.69E-04 601.3 0.10349 +601.35 -5.70E-04 601.35 0.10339 +601.4 -5.71E-04 601.4 0.10319 +601.45 -5.72E-04 601.45 0.10296 +601.5 -5.73E-04 601.5 0.1029 +601.55 -5.74E-04 601.55 0.10264 +601.6 -5.75E-04 601.6 0.10247 +601.65 -5.76E-04 601.65 0.10234 +601.7 -5.77E-04 601.7 0.10214 +601.75 -5.78E-04 601.75 0.10196 +601.8 -5.79E-04 601.8 0.10187 +601.85 -5.80E-04 601.85 0.10179 +601.9 -5.81E-04 601.9 0.10185 +601.95 -5.82E-04 601.95 0.10224 +602 -5.83E-04 602 0.10264 +602.05 -5.84E-04 602.05 0.10345 +602.1 -5.85E-04 602.1 0.10496 +602.15 -5.86E-04 602.15 0.10633 +602.2 -5.87E-04 602.2 0.10749 +602.25 -5.88E-04 602.25 0.10999 +602.3 -5.89E-04 602.3 0.11224 +602.35 -5.90E-04 602.35 0.11353 +602.4 -5.91E-04 602.4 0.1151 +602.45 -5.92E-04 602.45 0.11644 +602.5 -5.93E-04 602.5 0.11696 +602.55 -5.94E-04 602.55 0.11723 +602.6 -5.95E-04 602.6 0.11735 +602.65 -5.96E-04 602.65 0.11721 +602.7 -5.97E-04 602.7 0.11689 +602.75 -5.99E-04 602.75 0.11654 +602.8 -6.02E-04 602.8 0.11612 +602.85 -6.05E-04 602.85 0.11582 +602.9 -6.09E-04 602.9 0.11539 +602.95 -6.12E-04 602.95 0.1148 +603 -6.15E-04 603 0.11451 +603.05 -6.18E-04 603.05 0.11405 +603.1 -6.22E-04 603.1 0.11357 +603.15 -6.25E-04 603.15 0.11323 +603.2 -6.28E-04 603.2 0.11294 +603.25 -6.31E-04 603.25 0.11247 +603.3 -6.35E-04 603.3 0.11206 +603.35 -6.38E-04 603.35 0.11163 +603.4 -6.40E-04 603.4 0.11131 +603.45 -6.41E-04 603.45 0.11084 +603.5 -6.42E-04 603.5 0.11056 +603.55 -6.43E-04 603.55 0.11026 +603.6 -6.44E-04 603.6 0.10973 +603.65 -6.45E-04 603.65 0.10938 +603.7 -6.46E-04 603.7 0.1091 +603.75 -6.47E-04 603.75 0.10879 +603.8 -6.48E-04 603.8 0.10835 +603.85 -6.49E-04 603.85 0.10806 +603.9 -6.50E-04 603.9 0.1078 +603.95 -6.51E-04 603.95 0.10742 +604 -6.52E-04 604 0.10717 +604.05 -6.54E-04 604.05 0.10694 +604.1 -6.56E-04 604.1 0.1066 +604.15 -6.58E-04 604.15 0.10633 +604.2 -6.60E-04 604.2 0.10617 +604.25 -6.62E-04 604.25 0.10585 +604.3 -6.64E-04 604.3 0.10561 +604.35 -6.66E-04 604.35 0.10529 +604.4 -6.69E-04 604.4 0.10516 +604.45 -6.71E-04 604.45 0.10486 +604.5 -6.73E-04 604.5 0.10462 +604.55 -6.75E-04 604.55 0.10454 +604.6 -6.77E-04 604.6 0.10421 +604.65 -6.79E-04 604.65 0.10399 +604.7 -6.83E-04 604.7 0.10383 +604.75 -6.86E-04 604.75 0.10357 +604.8 -6.89E-04 604.8 0.10336 +604.85 -6.92E-04 604.85 0.10312 +604.9 -6.96E-04 604.9 0.10308 +604.95 -6.99E-04 604.95 0.10283 +605 -7.02E-04 605 0.10261 +605.05 -7.05E-04 605.05 0.10252 +605.1 -7.08E-04 605.1 0.10217 +605.15 -7.12E-04 605.15 0.10213 +605.2 -7.15E-04 605.2 0.10203 +605.25 -7.18E-04 605.25 0.1019 +605.3 -7.21E-04 605.3 0.10166 +605.35 -7.23E-04 605.35 0.10146 +605.4 -7.25E-04 605.4 0.10136 +605.45 -7.27E-04 605.45 0.10128 +605.5 -7.29E-04 605.5 0.10116 +605.55 -7.31E-04 605.55 0.10103 +605.6 -7.33E-04 605.6 0.1009 +605.65 -7.35E-04 605.65 0.10068 +605.7 -7.37E-04 605.7 0.10063 +605.75 -7.39E-04 605.75 0.10063 +605.8 -7.42E-04 605.8 0.10075 +605.85 -7.44E-04 605.85 0.10081 +605.9 -7.46E-04 605.9 0.1011 +605.95 -7.46E-04 605.95 0.10201 +606 -7.45E-04 606 0.10307 +606.05 -7.45E-04 606.05 0.10397 +606.1 -7.45E-04 606.1 0.10533 +606.15 -7.45E-04 606.15 0.10708 +606.2 -7.45E-04 606.2 0.10841 +606.25 -7.45E-04 606.25 0.10952 +606.3 -7.45E-04 606.3 0.11093 +606.35 -7.44E-04 606.35 0.11188 +606.4 -7.44E-04 606.4 0.11243 +606.45 -7.44E-04 606.45 0.1129 +606.5 -7.44E-04 606.5 0.11314 +606.55 -7.45E-04 606.55 0.11323 +606.6 -7.48E-04 606.6 0.11314 +606.65 -7.51E-04 606.65 0.11298 +606.7 -7.55E-04 606.7 0.11294 +606.75 -7.58E-04 606.75 0.1126 +606.8 -7.61E-04 606.8 0.11229 +606.85 -7.64E-04 606.85 0.11194 +606.9 -7.67E-04 606.9 0.11178 +606.95 -7.71E-04 606.95 0.11138 +607 -7.74E-04 607 0.11069 +607.05 -7.77E-04 607.05 0.11053 +607.1 -7.80E-04 607.1 0.11015 +607.15 -7.83E-04 607.15 0.10969 +607.2 -7.86E-04 607.2 0.10949 +607.25 -7.90E-04 607.25 0.10919 +607.3 -7.93E-04 607.3 0.10881 +607.35 -7.96E-04 607.35 0.10843 +607.4 -7.99E-04 607.4 0.10826 +607.45 -8.02E-04 607.45 0.10784 +607.5 -8.05E-04 607.5 0.10741 +607.55 -8.09E-04 607.55 0.10725 +607.6 -8.12E-04 607.6 0.10706 +607.65 -8.15E-04 607.65 0.10671 +607.7 -8.18E-04 607.7 0.10635 +607.75 -8.21E-04 607.75 0.10626 +607.8 -8.24E-04 607.8 0.10585 +607.85 -8.21E-04 607.85 0.10555 +607.9 -8.19E-04 607.9 0.10527 +607.95 -8.16E-04 607.95 0.10503 +608 -8.14E-04 608 0.10479 +608.05 -8.12E-04 608.05 0.10466 +608.1 -8.09E-04 608.1 0.10447 +608.15 -8.07E-04 608.15 0.10416 +608.2 -8.05E-04 608.2 0.10395 +608.25 -8.02E-04 608.25 0.10384 +608.3 -8.00E-04 608.3 0.10358 +608.35 -7.98E-04 608.35 0.10327 +608.4 -7.95E-04 608.4 0.10309 +608.45 -7.95E-04 608.45 0.10294 +608.5 -7.97E-04 608.5 0.10282 +608.55 -7.99E-04 608.55 0.10265 +608.6 -8.01E-04 608.6 0.10249 +608.65 -8.03E-04 608.65 0.10223 +608.7 -8.05E-04 608.7 0.10204 +608.75 -8.07E-04 608.75 0.10191 +608.8 -8.10E-04 608.8 0.10176 +608.85 -8.12E-04 608.85 0.10156 +608.9 -8.14E-04 608.9 0.10147 +608.95 -8.16E-04 608.95 0.10128 +609 -8.18E-04 609 0.10105 +609.05 -8.20E-04 609.05 0.10088 +609.1 -8.21E-04 609.1 0.10087 +609.15 -8.22E-04 609.15 0.1007 +609.2 -8.23E-04 609.2 0.10055 +609.25 -8.24E-04 609.25 0.10041 +609.3 -8.25E-04 609.3 0.10029 +609.35 -8.26E-04 609.35 0.10022 +609.4 -8.27E-04 609.4 0.10007 +609.45 -8.28E-04 609.45 0.1 +609.5 -8.28E-04 609.5 0.09983 +609.55 -8.29E-04 609.55 0.09979 +609.6 -8.30E-04 609.6 0.09968 +609.65 -8.31E-04 609.65 0.09961 +609.7 -8.33E-04 609.7 0.09964 +609.75 -8.36E-04 609.75 0.09978 +609.8 -8.39E-04 609.8 0.10017 +609.85 -8.42E-04 609.85 0.10066 +609.9 -8.45E-04 609.9 0.10125 +609.95 -8.48E-04 609.95 0.10182 +610 -8.52E-04 610 0.10309 +610.05 -8.55E-04 610.05 0.1042 +610.1 -8.58E-04 610.1 0.10506 +610.15 -8.61E-04 610.15 0.10633 +610.2 -8.64E-04 610.2 0.10744 +610.25 -8.67E-04 610.25 0.10806 +610.3 -8.70E-04 610.3 0.10872 +610.35 -8.73E-04 610.35 0.10928 +610.4 -8.75E-04 610.4 0.10956 +610.45 -8.77E-04 610.45 0.10961 +610.5 -8.79E-04 610.5 0.10956 +610.55 -8.81E-04 610.55 0.10955 +610.6 -8.83E-04 610.6 0.10943 +610.65 -8.85E-04 610.65 0.10925 +610.7 -8.87E-04 610.7 0.10906 +610.75 -8.89E-04 610.75 0.10888 +610.8 -8.91E-04 610.8 0.10861 +610.85 -8.93E-04 610.85 0.10835 +610.9 -8.95E-04 610.9 0.10815 +610.95 -8.97E-04 610.95 0.10797 +611 -8.98E-04 611 0.10761 +611.05 -8.99E-04 611.05 0.10725 +611.1 -9.00E-04 611.1 0.107 +611.15 -9.01E-04 611.15 0.1067 +611.2 -9.01E-04 611.2 0.1064 +611.25 -9.02E-04 611.25 0.10613 +611.3 -9.03E-04 611.3 0.10592 +611.35 -9.04E-04 611.35 0.10556 +611.4 -9.05E-04 611.4 0.10528 +611.45 -9.06E-04 611.45 0.10516 +611.5 -9.07E-04 611.5 0.10488 +611.55 -9.08E-04 611.55 0.10458 +611.6 -9.10E-04 611.6 0.10442 +611.65 -9.13E-04 611.65 0.10411 +611.7 -9.16E-04 611.7 0.10391 +611.75 -9.19E-04 611.75 0.1037 +611.8 -9.22E-04 611.8 0.10356 +611.85 -9.25E-04 611.85 0.10331 +611.9 -9.28E-04 611.9 0.10309 +611.95 -9.31E-04 611.95 0.10301 +612 -9.34E-04 612 0.10276 +612.05 -9.38E-04 612.05 0.10244 +612.1 -9.41E-04 612.1 0.10245 +612.15 -9.44E-04 612.15 0.10226 +612.2 -9.47E-04 612.2 0.10205 +612.25 -9.45E-04 612.25 0.10186 +612.3 -9.41E-04 612.3 0.10171 +612.35 -9.38E-04 612.35 0.10151 +612.4 -9.35E-04 612.4 0.10131 +612.45 -9.31E-04 612.45 0.10127 +612.5 -9.28E-04 612.5 0.10105 +612.55 -9.24E-04 612.55 0.10089 +612.6 -9.21E-04 612.6 0.10073 +612.65 -9.17E-04 612.65 0.10059 +612.7 -9.14E-04 612.7 0.10048 +612.75 -9.10E-04 612.75 0.1003 +612.8 -9.07E-04 612.8 0.10028 +612.85 -9.05E-04 612.85 0.10016 +612.9 -9.08E-04 612.9 0.09996 +612.95 -9.11E-04 612.95 0.09992 +613 -9.14E-04 613 0.0998 +613.05 -9.17E-04 613.05 0.0997 +613.1 -9.20E-04 613.1 0.09955 +613.15 -9.23E-04 613.15 0.09952 +613.2 -9.26E-04 613.2 0.09931 +613.25 -9.29E-04 613.25 0.09924 +613.3 -9.32E-04 613.3 0.09916 +613.35 -9.36E-04 613.35 0.0991 +613.4 -9.39E-04 613.4 0.09893 +613.45 -9.42E-04 613.45 0.0989 +613.5 -9.43E-04 613.5 0.09883 +613.55 -9.43E-04 613.55 0.09882 +613.6 -9.43E-04 613.6 0.09881 +613.65 -9.43E-04 613.65 0.09887 +613.7 -9.42E-04 613.7 0.09908 +613.75 -9.42E-04 613.75 0.09945 +613.8 -9.42E-04 613.8 0.09968 +613.85 -9.42E-04 613.85 0.10029 +613.9 -9.42E-04 613.9 0.10105 +613.95 -9.42E-04 613.95 0.1016 +614 -9.41E-04 614 0.10221 +614.05 -9.41E-04 614.05 0.10316 +614.1 -9.41E-04 614.1 0.10385 +614.15 -9.44E-04 614.15 0.10419 +614.2 -9.47E-04 614.2 0.10489 +614.25 -9.50E-04 614.25 0.10535 +614.3 -9.53E-04 614.3 0.10555 +614.35 -9.56E-04 614.35 0.10607 +614.4 -9.59E-04 614.4 0.10634 +614.45 -9.62E-04 614.45 0.10656 +614.5 -9.65E-04 614.5 0.10659 +614.55 -9.68E-04 614.55 0.10674 +614.6 -9.71E-04 614.6 0.10678 +614.65 -9.74E-04 614.65 0.10657 +614.7 -9.78E-04 614.7 0.10664 +614.75 -9.81E-04 614.75 0.10625 +614.8 -9.85E-04 614.8 0.10611 +614.85 -9.89E-04 614.85 0.10599 +614.9 -9.93E-04 614.9 0.10565 +614.95 -9.97E-04 614.95 0.10561 +615 -0.001 615 0.10537 +615.05 -0.00101 615.05 0.10518 +615.1 -0.00101 615.1 0.105 +615.15 -0.00101 615.15 0.1049 +615.2 -0.00102 615.2 0.10461 +615.25 -0.00102 615.25 0.10441 +615.3 -0.00103 615.3 0.10425 +615.35 -0.00103 615.35 0.10406 +615.4 -0.00103 615.4 0.10373 +615.45 -0.00103 615.45 0.10356 +615.5 -0.00103 615.5 0.10348 +615.55 -0.00104 615.55 0.1032 +615.6 -0.00104 615.6 0.10304 +615.65 -0.00104 615.65 0.10288 +615.7 -0.00104 615.7 0.10262 +615.75 -0.00104 615.75 0.10246 +615.8 -0.00104 615.8 0.10227 +615.85 -0.00104 615.85 0.10216 +615.9 -0.00104 615.9 0.10191 +615.95 -0.00104 615.95 0.10187 +616 -0.00104 616 0.10178 +616.05 -0.00104 616.05 0.10144 +616.1 -0.00104 616.1 0.10135 +616.15 -0.00104 616.15 0.10131 +616.2 -0.00104 616.2 0.10106 +616.25 -0.00104 616.25 0.10083 +616.3 -0.00104 616.3 0.10075 +616.35 -0.00104 616.35 0.1007 +616.4 -0.00104 616.4 0.10052 +616.45 -0.00104 616.45 0.10044 +616.5 -0.00104 616.5 0.10028 +616.55 -0.00104 616.55 0.10014 +616.6 -0.00104 616.6 0.10002 +616.65 -0.00104 616.65 0.09996 +616.7 -0.00104 616.7 0.09983 +616.75 -0.00104 616.75 0.09973 +616.8 -0.00104 616.8 0.09962 +616.85 -0.00104 616.85 0.09948 +616.9 -0.00105 616.9 0.0994 +616.95 -0.00105 616.95 0.09935 +617 -0.00105 617 0.09923 +617.05 -0.00105 617.05 0.09913 +617.1 -0.00105 617.1 0.09904 +617.15 -0.00105 617.15 0.09895 +617.2 -0.00105 617.2 0.09886 +617.25 -0.00105 617.25 0.09878 +617.3 -0.00105 617.3 0.09866 +617.35 -0.00106 617.35 0.09867 +617.4 -0.00106 617.4 0.09861 +617.45 -0.00106 617.45 0.09846 +617.5 -0.00106 617.5 0.09844 +617.55 -0.00106 617.55 0.09828 +617.6 -0.00107 617.6 0.09829 +617.65 -0.00107 617.65 0.09827 +617.7 -0.00107 617.7 0.09824 +617.75 -0.00107 617.75 0.09823 +617.8 -0.00107 617.8 0.09821 +617.85 -0.00108 617.85 0.0983 +617.9 -0.00108 617.9 0.09855 +617.95 -0.00108 617.95 0.09868 +618 -0.00108 618 0.09872 +618.05 -0.00108 618.05 0.09912 +618.1 -0.00108 618.1 0.09971 +618.15 -0.00109 618.15 0.0999 +618.2 -0.00109 618.2 0.10038 +618.25 -0.00109 618.25 0.1011 +618.3 -0.00109 618.3 0.10143 +618.35 -0.00109 618.35 0.10171 +618.4 -0.0011 618.4 0.1026 +618.45 -0.0011 618.45 0.10293 +618.5 -0.0011 618.5 0.10316 +618.55 -0.0011 618.55 0.10331 +618.6 -0.0011 618.6 0.10355 +618.65 -0.00111 618.65 0.10368 +618.7 -0.00111 618.7 0.10364 +618.75 -0.00111 618.75 0.10375 +618.8 -0.00111 618.8 0.1038 +618.85 -0.00111 618.85 0.10385 +618.9 -0.00112 618.9 0.10395 +618.95 -0.00112 618.95 0.10413 +619 -0.00112 619 0.10411 +619.05 -0.00112 619.05 0.10408 +619.1 -0.00112 619.1 0.10404 +619.15 -0.00113 619.15 0.10395 +619.2 -0.00113 619.2 0.10391 +619.25 -0.00113 619.25 0.10365 +619.3 -0.00113 619.3 0.10345 +619.35 -0.00113 619.35 0.10331 +619.4 -0.00112 619.4 0.10312 +619.45 -0.00112 619.45 0.1029 +619.5 -0.00112 619.5 0.10278 +619.55 -0.00112 619.55 0.10272 +619.6 -0.00112 619.6 0.10246 +619.65 -0.00112 619.65 0.10225 +619.7 -0.00112 619.7 0.1022 +619.75 -0.00112 619.75 0.10204 +619.8 -0.00113 619.8 0.10183 +619.85 -0.00113 619.85 0.10168 +619.9 -0.00114 619.9 0.1016 +619.95 -0.00114 619.95 0.10144 +620 -0.00115 620 0.10147 diff --git a/lessons/exercises/exercise_1/proj_3.dat b/lessons/exercises/exercise_1/proj_3.dat new file mode 100644 index 0000000..2b25d16 --- /dev/null +++ b/lessons/exercises/exercise_1/proj_3.dat @@ -0,0 +1,2401 @@ + 500 0.00714 500 0.19751 +500.05 0.00712 500.05 0.19793 +500.1 0.00711 500.1 0.19788 +500.15 0.00709 500.15 0.19811 +500.2 0.00707 500.2 0.19812 +500.25 0.00706 500.25 0.19816 +500.3 0.00704 500.3 0.19841 +500.35 0.00702 500.35 0.19816 +500.4 0.00701 500.4 0.19826 +500.45 0.00699 500.45 0.19816 +500.5 0.00698 500.5 0.19845 +500.55 0.00698 500.55 0.19842 +500.6 0.00698 500.6 0.19833 +500.65 0.00698 500.65 0.19857 +500.7 0.00699 500.7 0.19872 +500.75 0.00699 500.75 0.19869 +500.8 0.00699 500.8 0.19885 +500.85 0.00699 500.85 0.19885 +500.9 0.00699 500.9 0.19876 +500.95 0.00699 500.95 0.19871 +501 0.00699 501 0.19892 +501.05 0.007 501.05 0.19897 +501.1 0.007 501.1 0.19906 +501.15 0.00699 501.15 0.19929 +501.2 0.00698 501.2 0.19953 +501.25 0.00697 501.25 0.1995 +501.3 0.00695 501.3 0.19964 +501.35 0.00694 501.35 0.19948 +501.4 0.00693 501.4 0.19945 +501.45 0.00692 501.45 0.19965 +501.5 0.0069 501.5 0.19957 +501.55 0.00689 501.55 0.19976 +501.6 0.00688 501.6 0.19968 +501.65 0.00687 501.65 0.20001 +501.7 0.00685 501.7 0.20012 +501.75 0.00684 501.75 0.20024 +501.8 0.00684 501.8 0.20041 +501.85 0.00684 501.85 0.20036 +501.9 0.00684 501.9 0.20028 +501.95 0.00685 501.95 0.20018 +502 0.00685 502 0.19999 +502.05 0.00685 502.05 0.20003 +502.1 0.00685 502.1 0.20029 +502.15 0.00685 502.15 0.2003 +502.2 0.00685 502.2 0.20054 +502.25 0.00686 502.25 0.20067 +502.3 0.00686 502.3 0.20117 +502.35 0.00686 502.35 0.20118 +502.4 0.00686 502.4 0.20107 +502.45 0.00685 502.45 0.20089 +502.5 0.00684 502.5 0.2007 +502.55 0.00684 502.55 0.20062 +502.6 0.00683 502.6 0.20046 +502.65 0.00683 502.65 0.20052 +502.7 0.00682 502.7 0.20076 +502.75 0.00681 502.75 0.20112 +502.8 0.00681 502.8 0.20143 +502.85 0.0068 502.85 0.20167 +502.9 0.00679 502.9 0.20203 +502.95 0.00679 502.95 0.20212 +503 0.00678 503 0.20192 +503.05 0.00677 503.05 0.20182 +503.1 0.00677 503.1 0.20132 +503.15 0.00676 503.15 0.20122 +503.2 0.00675 503.2 0.20109 +503.25 0.00675 503.25 0.20111 +503.3 0.00674 503.3 0.20124 +503.35 0.00673 503.35 0.20167 +503.4 0.00673 503.4 0.20197 +503.45 0.00672 503.45 0.2024 +503.5 0.00672 503.5 0.20277 +503.55 0.00671 503.55 0.20315 +503.6 0.0067 503.6 0.20305 +503.65 0.0067 503.65 0.20284 +503.7 0.00669 503.7 0.20256 +503.75 0.00668 503.75 0.20215 +503.8 0.00667 503.8 0.20176 +503.85 0.00666 503.85 0.20145 +503.9 0.00665 503.9 0.20157 +503.95 0.00664 503.95 0.20172 +504 0.00664 504 0.20218 +504.05 0.00663 504.05 0.20272 +504.1 0.00662 504.1 0.20328 +504.15 0.00661 504.15 0.20387 +504.2 0.0066 504.2 0.20417 +504.25 0.00659 504.25 0.20417 +504.3 0.00659 504.3 0.20407 +504.35 0.00659 504.35 0.20375 +504.4 0.00658 504.4 0.20327 +504.45 0.00658 504.45 0.20282 +504.5 0.00658 504.5 0.20218 +504.55 0.00658 504.55 0.20201 +504.6 0.00658 504.6 0.202 +504.65 0.00657 504.65 0.20233 +504.7 0.00657 504.7 0.20286 +504.75 0.00657 504.75 0.20342 +504.8 0.00657 504.8 0.20436 +504.85 0.00656 504.85 0.20482 +504.9 0.00656 504.9 0.20515 +504.95 0.00655 504.95 0.20535 +505 0.00654 505 0.20518 +505.05 0.00653 505.05 0.20492 +505.1 0.00652 505.1 0.20423 +505.15 0.00651 505.15 0.20355 +505.2 0.0065 505.2 0.20288 +505.25 0.00649 505.25 0.20252 +505.3 0.00648 505.3 0.2025 +505.35 0.00647 505.35 0.20282 +505.4 0.00646 505.4 0.20325 +505.45 0.00645 505.45 0.20403 +505.5 0.00644 505.5 0.20496 +505.55 0.00643 505.55 0.20574 +505.6 0.00643 505.6 0.20616 +505.65 0.00643 505.65 0.20644 +505.7 0.00642 505.7 0.20657 +505.75 0.00642 505.75 0.20627 +505.8 0.00642 505.8 0.20573 +505.85 0.00642 505.85 0.20489 +505.9 0.00641 505.9 0.20415 +505.95 0.00641 505.95 0.20346 +506 0.00641 506 0.20263 +506.05 0.00641 506.05 0.20289 +506.1 0.0064 506.1 0.20299 +506.15 0.0064 506.15 0.20357 +506.2 0.0064 506.2 0.20451 +506.25 0.00639 506.25 0.20519 +506.3 0.00638 506.3 0.20651 +506.35 0.00638 506.35 0.2072 +506.4 0.00637 506.4 0.20763 +506.45 0.00637 506.45 0.20791 +506.5 0.00636 506.5 0.20767 +506.55 0.00635 506.55 0.20733 +506.6 0.00635 506.6 0.20678 +506.65 0.00634 506.65 0.20549 +506.7 0.00633 506.7 0.20451 +506.75 0.00633 506.75 0.20371 +506.8 0.00632 506.8 0.20315 +506.85 0.00632 506.85 0.20287 +506.9 0.00631 506.9 0.203 +506.95 0.00631 506.95 0.20369 +507 0.00631 507 0.20483 +507.05 0.0063 507.05 0.206 +507.1 0.0063 507.1 0.20719 +507.15 0.00629 507.15 0.20813 +507.2 0.00629 507.2 0.20891 +507.25 0.00628 507.25 0.20906 +507.3 0.00628 507.3 0.20903 +507.35 0.00628 507.35 0.2086 +507.4 0.00627 507.4 0.20803 +507.45 0.00627 507.45 0.20714 +507.5 0.00626 507.5 0.20607 +507.55 0.00625 507.55 0.20518 +507.6 0.00625 507.6 0.20456 +507.65 0.00624 507.65 0.20396 +507.7 0.00624 507.7 0.20351 +507.75 0.00623 507.75 0.20363 +507.8 0.00622 507.8 0.20403 +507.85 0.00622 507.85 0.20488 +507.9 0.00621 507.9 0.20578 +507.95 0.00621 507.95 0.20686 +508 0.0062 508 0.20842 +508.05 0.00619 508.05 0.20964 +508.1 0.00619 508.1 0.21028 +508.15 0.00618 508.15 0.21061 +508.2 0.00617 508.2 0.21068 +508.25 0.00617 508.25 0.21048 +508.3 0.00616 508.3 0.20972 +508.35 0.00616 508.35 0.20854 +508.4 0.00615 508.4 0.20736 +508.45 0.00614 508.45 0.20646 +508.5 0.00614 508.5 0.20502 +508.55 0.00613 508.55 0.20411 +508.6 0.00612 508.6 0.20376 +508.65 0.00612 508.65 0.20325 +508.7 0.00611 508.7 0.20376 +508.75 0.0061 508.75 0.20422 +508.8 0.0061 508.8 0.2053 +508.85 0.00609 508.85 0.20694 +508.9 0.00608 508.9 0.20817 +508.95 0.00607 508.95 0.20939 +509 0.00606 509 0.21099 +509.05 0.00606 509.05 0.21171 +509.1 0.00605 509.1 0.21193 +509.15 0.00604 509.15 0.21194 +509.2 0.00603 509.2 0.21144 +509.25 0.00602 509.25 0.2108 +509.3 0.00602 509.3 0.20988 +509.35 0.00601 509.35 0.20867 +509.4 0.00601 509.4 0.20747 +509.45 0.00601 509.45 0.20691 +509.5 0.006 509.5 0.20552 +509.55 0.006 509.55 0.20464 +509.6 0.006 509.6 0.20426 +509.65 0.006 509.65 0.20403 +509.7 0.00599 509.7 0.20414 +509.75 0.00599 509.75 0.20457 +509.8 0.00599 509.8 0.20522 +509.85 0.00599 509.85 0.20669 +509.9 0.00598 509.9 0.20796 +509.95 0.00598 509.95 0.20923 +510 0.00598 510 0.21113 +510.05 0.00597 510.05 0.21242 +510.1 0.00596 510.1 0.213 +510.15 0.00596 510.15 0.21322 +510.2 0.00595 510.2 0.21311 +510.25 0.00595 510.25 0.21261 +510.3 0.00594 510.3 0.21199 +510.35 0.00593 510.35 0.2106 +510.4 0.00593 510.4 0.20904 +510.45 0.00592 510.45 0.20824 +510.5 0.00592 510.5 0.20685 +510.55 0.00591 510.55 0.20539 +510.6 0.0059 510.6 0.20444 +510.65 0.0059 510.65 0.20367 +510.7 0.0059 510.7 0.20292 +510.75 0.00589 510.75 0.20294 +510.8 0.00589 510.8 0.20321 +510.85 0.00588 510.85 0.20473 +510.9 0.00588 510.9 0.20634 +510.95 0.00587 510.95 0.20775 +511 0.00587 511 0.21003 +511.05 0.00587 511.05 0.21247 +511.1 0.00586 511.1 0.21381 +511.15 0.00586 511.15 0.21479 +511.2 0.00585 511.2 0.21534 +511.25 0.00585 511.25 0.21533 +511.3 0.00584 511.3 0.21486 +511.35 0.00584 511.35 0.21381 +511.4 0.00583 511.4 0.21213 +511.45 0.00582 511.45 0.21091 +511.5 0.00582 511.5 0.20949 +511.55 0.00581 511.55 0.20813 +511.6 0.0058 511.6 0.20728 +511.65 0.0058 511.65 0.20606 +511.7 0.00579 511.7 0.20475 +511.75 0.00579 511.75 0.20379 +511.8 0.00578 511.8 0.20334 +511.85 0.00577 511.85 0.20323 +511.9 0.00577 511.9 0.20385 +511.95 0.00577 511.95 0.20465 +512 0.00576 512 0.20579 +512.05 0.00576 512.05 0.20794 +512.1 0.00575 512.1 0.21001 +512.15 0.00575 512.15 0.21148 +512.2 0.00575 512.2 0.2135 +512.25 0.00574 512.25 0.21498 +512.3 0.00574 512.3 0.21557 +512.35 0.00573 512.35 0.21605 +512.4 0.00573 512.4 0.21546 +512.45 0.00573 512.45 0.21517 +512.5 0.00572 512.5 0.21413 +512.55 0.00571 512.55 0.21261 +512.6 0.0057 512.6 0.21177 +512.65 0.00569 512.65 0.21086 +512.7 0.00568 512.7 0.20933 +512.75 0.00567 512.75 0.20814 +512.8 0.00566 512.8 0.20714 +512.85 0.00565 512.85 0.20597 +512.9 0.00564 512.9 0.20439 +512.95 0.00564 512.95 0.20363 +513 0.00563 513 0.20299 +513.05 0.00562 513.05 0.20254 +513.1 0.00561 513.1 0.2029 +513.15 0.0056 513.15 0.20339 +513.2 0.0056 513.2 0.20516 +513.25 0.0056 513.25 0.20709 +513.3 0.0056 513.3 0.20878 +513.35 0.0056 513.35 0.21136 +513.4 0.0056 513.4 0.21392 +513.45 0.0056 513.45 0.21546 +513.5 0.0056 513.5 0.21655 +513.55 0.0056 513.55 0.21739 +513.6 0.0056 513.6 0.21754 +513.65 0.0056 513.65 0.21717 +513.7 0.0056 513.7 0.21616 +513.75 0.0056 513.75 0.2148 +513.8 0.00559 513.8 0.21384 +513.85 0.00558 513.85 0.21259 +513.9 0.00557 513.9 0.2109 +513.95 0.00556 513.95 0.20959 +514 0.00554 514 0.20851 +514.05 0.00553 514.05 0.20684 +514.1 0.00552 514.1 0.20548 +514.15 0.00551 514.15 0.20431 +514.2 0.0055 514.2 0.20298 +514.25 0.00549 514.25 0.20194 +514.3 0.00548 514.3 0.20148 +514.35 0.00547 514.35 0.20184 +514.4 0.00546 514.4 0.20267 +514.45 0.00546 514.45 0.204 +514.5 0.00546 514.5 0.20569 +514.55 0.00546 514.55 0.20851 +514.6 0.00546 514.6 0.21163 +514.65 0.00546 514.65 0.21367 +514.7 0.00546 514.7 0.21638 +514.75 0.00546 514.75 0.21848 +514.8 0.00546 514.8 0.21945 +514.85 0.00546 514.85 0.21973 +514.9 0.00546 514.9 0.21944 +514.95 0.00546 514.95 0.21879 +515 0.00546 515 0.21798 +515.05 0.00546 515.05 0.21584 +515.1 0.00546 515.1 0.21444 +515.15 0.00546 515.15 0.21306 +515.2 0.00546 515.2 0.21131 +515.25 0.00546 515.25 0.20969 +515.3 0.00546 515.3 0.20843 +515.35 0.00546 515.35 0.20718 +515.4 0.00546 515.4 0.20544 +515.45 0.00546 515.45 0.20427 +515.5 0.00546 515.5 0.20316 +515.55 0.00546 515.55 0.20167 +515.6 0.00546 515.6 0.20104 +515.65 0.00546 515.65 0.20093 +515.7 0.00545 515.7 0.2015 +515.75 0.00543 515.75 0.20276 +515.8 0.00542 515.8 0.20403 +515.85 0.00541 515.85 0.20605 +515.9 0.0054 515.9 0.20921 +515.95 0.00539 515.95 0.21218 +516 0.00538 516 0.21456 +516.05 0.00537 516.05 0.21732 +516.1 0.00536 516.1 0.21949 +516.15 0.00535 516.15 0.22054 +516.2 0.00534 516.2 0.22114 +516.25 0.00532 516.25 0.22102 +516.3 0.00532 516.3 0.22024 +516.35 0.00531 516.35 0.21925 +516.4 0.00531 516.4 0.21749 +516.45 0.00531 516.45 0.21559 +516.5 0.0053 516.5 0.21444 +516.55 0.0053 516.55 0.2126 +516.6 0.0053 516.6 0.21112 +516.65 0.00529 516.65 0.20993 +516.7 0.00529 516.7 0.2087 +516.75 0.00528 516.75 0.20716 +516.8 0.00528 516.8 0.20599 +516.85 0.00528 516.85 0.20502 +516.9 0.00527 516.9 0.20353 +516.95 0.00527 516.95 0.20238 +517 0.00526 517 0.20183 +517.05 0.00526 517.05 0.20107 +517.1 0.00525 517.1 0.20125 +517.15 0.00525 517.15 0.2015 +517.2 0.00524 517.2 0.20271 +517.25 0.00524 517.25 0.20523 +517.3 0.00523 517.3 0.20739 +517.35 0.00522 517.35 0.20973 +517.4 0.00522 517.4 0.21322 +517.45 0.00521 517.45 0.21686 +517.5 0.00521 517.5 0.21884 +517.55 0.0052 517.55 0.22061 +517.6 0.0052 517.6 0.22205 +517.65 0.0052 517.65 0.22222 +517.7 0.0052 517.7 0.22216 +517.75 0.0052 517.75 0.22113 +517.8 0.0052 517.8 0.21986 +517.85 0.00519 517.85 0.21858 +517.9 0.00519 517.9 0.21679 +517.95 0.00519 517.95 0.21511 +518 0.00519 518 0.21425 +518.05 0.00519 518.05 0.21281 +518.1 0.00518 518.1 0.21126 +518.15 0.00518 518.15 0.21011 +518.2 0.00518 518.2 0.20906 +518.25 0.00517 518.25 0.20754 +518.3 0.00516 518.3 0.20636 +518.35 0.00516 518.35 0.20517 +518.4 0.00515 518.4 0.20361 +518.45 0.00514 518.45 0.20201 +518.5 0.00513 518.5 0.20117 +518.55 0.00513 518.55 0.20022 +518.6 0.00512 518.6 0.19988 +518.65 0.00511 518.65 0.2003 +518.7 0.0051 518.7 0.20115 +518.75 0.0051 518.75 0.20325 +518.8 0.00509 518.8 0.20577 +518.85 0.00509 518.85 0.20828 +518.9 0.00508 518.9 0.21206 +518.95 0.00508 518.95 0.21594 +519 0.00508 519 0.21861 +519.05 0.00507 519.05 0.2206 +519.1 0.00507 519.1 0.22287 +519.15 0.00506 519.15 0.22384 +519.2 0.00506 519.2 0.22407 +519.25 0.00506 519.25 0.22368 +519.3 0.00505 519.3 0.22262 +519.35 0.00505 519.35 0.22164 +519.4 0.00505 519.4 0.22028 +519.45 0.00504 519.45 0.21813 +519.5 0.00503 519.5 0.21693 +519.55 0.00503 519.55 0.21526 +519.6 0.00502 519.6 0.21344 +519.65 0.00501 519.65 0.21214 +519.7 0.00501 519.7 0.2109 +519.75 0.005 519.75 0.20938 +519.8 0.00499 519.8 0.20751 +519.85 0.00498 519.85 0.20642 +519.9 0.00498 519.9 0.20516 +519.95 0.00497 519.95 0.20327 +520 0.00496 520 0.20213 +520.05 0.00496 520.05 0.20122 +520.1 0.00495 520.1 0.19942 +520.15 0.00495 520.15 0.19872 +520.2 0.00494 520.2 0.19866 +520.25 0.00494 520.25 0.19949 +520.3 0.00494 520.3 0.20114 +520.35 0.00493 520.35 0.20276 +520.4 0.00493 520.4 0.20522 +520.45 0.00493 520.45 0.20993 +520.5 0.00492 520.5 0.21387 +520.55 0.00492 520.55 0.21685 +520.6 0.00492 520.6 0.22047 +520.65 0.00491 520.65 0.22361 +520.7 0.00491 520.7 0.22474 +520.75 0.00491 520.75 0.22581 +520.8 0.00491 520.8 0.22594 +520.85 0.00491 520.85 0.22536 +520.9 0.00491 520.9 0.22453 +520.95 0.00491 520.95 0.22219 +521 0.00491 521 0.22039 +521.05 0.00491 521.05 0.21899 +521.1 0.00491 521.1 0.21684 +521.15 0.00491 521.15 0.21486 +521.2 0.00491 521.2 0.21334 +521.25 0.00491 521.25 0.21201 +521.3 0.00491 521.3 0.20977 +521.35 0.0049 521.35 0.20805 +521.4 0.00489 521.4 0.20694 +521.45 0.00489 521.45 0.20466 +521.5 0.00488 521.5 0.20293 +521.55 0.00487 521.55 0.20167 +521.6 0.00486 521.6 0.20009 +521.65 0.00485 521.65 0.19866 +521.7 0.00484 521.7 0.19708 +521.75 0.00483 521.75 0.1968 +521.8 0.00482 521.8 0.19678 +521.85 0.00482 521.85 0.19762 +521.9 0.00481 521.9 0.19901 +521.95 0.0048 521.95 0.20196 +522 0.00479 522 0.2063 +522.05 0.00479 522.05 0.20985 +522.1 0.00478 522.1 0.21433 +522.15 0.00478 522.15 0.21978 +522.2 0.00477 522.2 0.22312 +522.25 0.00477 522.25 0.2254 +522.3 0.00476 522.3 0.22707 +522.35 0.00476 522.35 0.22771 +522.4 0.00475 522.4 0.22747 +522.45 0.00475 522.45 0.22611 +522.5 0.00474 522.5 0.22423 +522.55 0.00474 522.55 0.22246 +522.6 0.00473 522.6 0.22067 +522.65 0.00473 522.65 0.21838 +522.7 0.00472 522.7 0.21662 +522.75 0.00472 522.75 0.21547 +522.8 0.00471 522.8 0.21315 +522.85 0.00471 522.85 0.21122 +522.9 0.0047 522.9 0.2101 +522.95 0.0047 522.95 0.20829 +523 0.00469 523 0.20647 +523.05 0.00469 523.05 0.20512 +523.1 0.00468 523.1 0.20381 +523.15 0.00468 523.15 0.202 +523.2 0.00467 523.2 0.20042 +523.25 0.00467 523.25 0.19919 +523.3 0.00467 523.3 0.19743 +523.35 0.00466 523.35 0.19614 +523.4 0.00466 523.4 0.19582 +523.45 0.00466 523.45 0.19575 +523.5 0.00466 523.5 0.19692 +523.55 0.00466 523.55 0.19851 +523.6 0.00466 523.6 0.2012 +523.65 0.00465 523.65 0.20565 +523.7 0.00465 523.7 0.21018 +523.75 0.00465 523.75 0.21377 +523.8 0.00465 523.8 0.21902 +523.85 0.00465 523.85 0.22341 +523.9 0.00464 523.9 0.22576 +523.95 0.00464 523.95 0.22734 +524 0.00464 524 0.22822 +524.05 0.00463 524.05 0.2279 +524.1 0.00463 524.1 0.22717 +524.15 0.00463 524.15 0.22534 +524.2 0.00462 524.2 0.22314 +524.25 0.00462 524.25 0.22141 +524.3 0.00462 524.3 0.2192 +524.35 0.00461 524.35 0.21702 +524.4 0.00461 524.4 0.21589 +524.45 0.00461 524.45 0.21403 +524.5 0.0046 524.5 0.21174 +524.55 0.00459 524.55 0.20995 +524.6 0.00458 524.6 0.20866 +524.65 0.00456 524.65 0.20687 +524.7 0.00455 524.7 0.20489 +524.75 0.00454 524.75 0.20355 +524.8 0.00453 524.8 0.20195 +524.85 0.00452 524.85 0.2001 +524.9 0.0045 524.9 0.19889 +524.95 0.00449 524.95 0.19738 +525 0.00448 525 0.19565 +525.05 0.00447 525.05 0.19448 +525.1 0.00446 525.1 0.19362 +525.15 0.00445 525.15 0.19348 +525.2 0.00445 525.2 0.19416 +525.25 0.00445 525.25 0.19573 +525.3 0.00445 525.3 0.19853 +525.35 0.00445 525.35 0.20279 +525.4 0.00445 525.4 0.20681 +525.45 0.00446 525.45 0.21103 +525.5 0.00446 525.5 0.21737 +525.55 0.00446 525.55 0.22224 +525.6 0.00446 525.6 0.22522 +525.65 0.00446 525.65 0.22798 +525.7 0.00446 525.7 0.22927 +525.75 0.00446 525.75 0.22934 +525.8 0.00445 525.8 0.2284 +525.85 0.00445 525.85 0.22668 +525.9 0.00445 525.9 0.22476 +525.95 0.00445 525.95 0.22314 +526 0.00445 526 0.22044 +526.05 0.00445 526.05 0.21841 +526.1 0.00444 526.1 0.2167 +526.15 0.00444 526.15 0.21459 +526.2 0.00444 526.2 0.21212 +526.25 0.00444 526.25 0.21034 +526.3 0.00444 526.3 0.20876 +526.35 0.00444 526.35 0.20666 +526.4 0.00443 526.4 0.20512 +526.45 0.00442 526.45 0.2037 +526.5 0.00441 526.5 0.2017 +526.55 0.0044 526.55 0.20017 +526.6 0.00439 526.6 0.19877 +526.65 0.00438 526.65 0.1975 +526.7 0.00437 526.7 0.19599 +526.75 0.00436 526.75 0.19499 +526.8 0.00435 526.8 0.19387 +526.85 0.00434 526.85 0.1925 +526.9 0.00433 526.9 0.19185 +526.95 0.00432 526.95 0.19202 +527 0.00431 527 0.1933 +527.05 0.00431 527.05 0.19585 +527.1 0.0043 527.1 0.19834 +527.15 0.0043 527.15 0.20257 +527.2 0.0043 527.2 0.20861 +527.25 0.00429 527.25 0.21382 +527.3 0.00429 527.3 0.2182 +527.35 0.00429 527.35 0.22303 +527.4 0.00428 527.4 0.22633 +527.45 0.00428 527.45 0.22783 +527.5 0.00428 527.5 0.229 +527.55 0.00427 527.55 0.22864 +527.6 0.00427 527.6 0.2274 +527.65 0.00427 527.65 0.22556 +527.7 0.00427 527.7 0.22291 +527.75 0.00427 527.75 0.22099 +527.8 0.00428 527.8 0.21938 +527.85 0.00428 527.85 0.21687 +527.9 0.00428 527.9 0.21491 +527.95 0.00428 527.95 0.21329 +528 0.00428 528 0.21155 +528.05 0.00428 528.05 0.2096 +528.1 0.00429 528.1 0.20812 +528.15 0.00429 528.15 0.20684 +528.2 0.00429 528.2 0.20484 +528.25 0.00429 528.25 0.20302 +528.3 0.00428 528.3 0.20171 +528.35 0.00427 528.35 0.19976 +528.4 0.00426 528.4 0.19815 +528.45 0.00425 528.45 0.19691 +528.5 0.00424 528.5 0.19518 +528.55 0.00423 528.55 0.19339 +528.6 0.00422 528.6 0.19212 +528.65 0.0042 528.65 0.19081 +528.7 0.00419 528.7 0.18924 +528.75 0.00418 528.75 0.1885 +528.8 0.00417 528.8 0.18857 +528.85 0.00416 528.85 0.18958 +528.9 0.00415 528.9 0.19212 +528.95 0.00414 528.95 0.19492 +529 0.00414 529 0.19927 +529.05 0.00413 529.05 0.20545 +529.1 0.00413 529.1 0.21045 +529.15 0.00412 529.15 0.21493 +529.2 0.00412 529.2 0.22089 +529.25 0.00411 529.25 0.22477 +529.3 0.00411 529.3 0.22701 +529.35 0.00411 529.35 0.22844 +529.4 0.0041 529.4 0.22889 +529.45 0.0041 529.45 0.22786 +529.5 0.00409 529.5 0.2264 +529.55 0.00409 529.55 0.2239 +529.6 0.00409 529.6 0.22172 +529.65 0.00409 529.65 0.22016 +529.7 0.00408 529.7 0.21752 +529.75 0.00408 529.75 0.21526 +529.8 0.00408 529.8 0.21369 +529.85 0.00408 529.85 0.21152 +529.9 0.00408 529.9 0.20937 +529.95 0.00408 529.95 0.20755 +530 0.00408 530 0.20601 +530.05 0.00407 530.05 0.20391 +530.1 0.00407 530.1 0.20219 +530.15 0.00407 530.15 0.20089 +530.2 0.00407 530.2 0.19876 +530.25 0.00406 530.25 0.19683 +530.3 0.00406 530.3 0.19543 +530.35 0.00405 530.35 0.19368 +530.4 0.00405 530.4 0.19192 +530.45 0.00404 530.45 0.19046 +530.5 0.00404 530.5 0.18902 +530.55 0.00403 530.55 0.18731 +530.6 0.00403 530.6 0.18589 +530.65 0.00402 530.65 0.18512 +530.7 0.00402 530.7 0.1847 +530.75 0.00402 530.75 0.18548 +530.8 0.00401 530.8 0.18726 +530.85 0.004 530.85 0.18991 +530.9 0.004 530.9 0.1948 +530.95 0.00399 530.95 0.20001 +531 0.00399 531 0.20491 +531.05 0.00398 531.05 0.21288 +531.1 0.00397 531.1 0.2187 +531.15 0.00397 531.15 0.22249 +531.2 0.00396 531.2 0.22616 +531.25 0.00395 531.25 0.22853 +531.3 0.00395 531.3 0.2293 +531.35 0.00394 531.35 0.22867 +531.4 0.00394 531.4 0.22691 +531.45 0.00393 531.45 0.22491 +531.5 0.00393 531.5 0.22283 +531.55 0.00392 531.55 0.22038 +531.6 0.00392 531.6 0.2175 +531.65 0.00392 531.65 0.21561 +531.7 0.00392 531.7 0.21324 +531.75 0.00391 531.75 0.21069 +531.8 0.00391 531.8 0.20928 +531.85 0.00391 531.85 0.20743 +531.9 0.0039 531.9 0.20513 +531.95 0.0039 531.95 0.20324 +532 0.0039 532 0.2017 +532.05 0.0039 532.05 0.19966 +532.1 0.00389 532.1 0.19751 +532.15 0.00389 532.15 0.19605 +532.2 0.00389 532.2 0.1944 +532.25 0.00388 532.25 0.19234 +532.3 0.00388 532.3 0.19081 +532.35 0.00388 532.35 0.18954 +532.4 0.00388 532.4 0.18792 +532.45 0.00387 532.45 0.18673 +532.5 0.00387 532.5 0.18577 +532.55 0.00387 532.55 0.18467 +532.6 0.00386 532.6 0.18356 +532.65 0.00386 532.65 0.18299 +532.7 0.00386 532.7 0.1832 +532.75 0.00385 532.75 0.18442 +532.8 0.00384 532.8 0.18654 +532.85 0.00384 532.85 0.18863 +532.9 0.00383 532.9 0.19413 +532.95 0.00383 532.95 0.2003 +533 0.00382 533 0.20527 +533.05 0.00381 533.05 0.212 +533.1 0.00381 533.1 0.21878 +533.15 0.0038 533.15 0.22235 +533.2 0.00379 533.2 0.22495 +533.25 0.00379 533.25 0.22698 +533.3 0.00378 533.3 0.22745 +533.35 0.00378 533.35 0.22687 +533.4 0.00377 533.4 0.225 +533.45 0.00376 533.45 0.22274 +533.5 0.00376 533.5 0.22077 +533.55 0.00375 533.55 0.21845 +533.6 0.00375 533.6 0.21529 +533.65 0.00374 533.65 0.21321 +533.7 0.00373 533.7 0.21134 +533.75 0.00373 533.75 0.20863 +533.8 0.00372 533.8 0.20659 +533.85 0.00372 533.85 0.20507 +533.9 0.00371 533.9 0.20282 +533.95 0.0037 533.95 0.20108 +534 0.0037 534 0.19941 +534.05 0.0037 534.05 0.19805 +534.1 0.0037 534.1 0.19626 +534.15 0.0037 534.15 0.19502 +534.2 0.0037 534.2 0.19419 +534.25 0.0037 534.25 0.19249 +534.3 0.00369 534.3 0.19102 +534.35 0.00369 534.35 0.18996 +534.4 0.00369 534.4 0.18839 +534.45 0.00369 534.45 0.18688 +534.5 0.00369 534.5 0.18563 +534.55 0.00369 534.55 0.1844 +534.6 0.00369 534.6 0.18251 +534.65 0.00369 534.65 0.18117 +534.7 0.00368 534.7 0.18032 +534.75 0.00368 534.75 0.18004 +534.8 0.00368 534.8 0.18126 +534.85 0.00368 534.85 0.18288 +534.9 0.00368 534.9 0.18631 +534.95 0.00368 534.95 0.19192 +535 0.00368 535 0.19733 +535.05 0.00368 535.05 0.20279 +535.1 0.00367 535.1 0.21073 +535.15 0.00367 535.15 0.21634 +535.2 0.00367 535.2 0.21995 +535.25 0.00367 535.25 0.22401 +535.3 0.00366 535.3 0.22579 +535.35 0.00365 535.35 0.22602 +535.4 0.00364 535.4 0.22518 +535.45 0.00364 535.45 0.22314 +535.5 0.00363 535.5 0.22107 +535.55 0.00362 535.55 0.21936 +535.6 0.00361 535.6 0.21646 +535.65 0.00361 535.65 0.2142 +535.7 0.0036 535.7 0.21254 +535.75 0.00359 535.75 0.21036 +535.8 0.00358 535.8 0.20857 +535.85 0.00358 535.85 0.20708 +535.9 0.00357 535.9 0.20561 +535.95 0.00357 535.95 0.2037 +536 0.00356 536 0.20201 +536.05 0.00356 536.05 0.20095 +536.1 0.00355 536.1 0.19879 +536.15 0.00355 536.15 0.19698 +536.2 0.00355 536.2 0.19561 +536.25 0.00354 536.25 0.1936 +536.3 0.00354 536.3 0.19131 +536.35 0.00353 536.35 0.18985 +536.4 0.00353 536.4 0.18817 +536.45 0.00352 536.45 0.18629 +536.5 0.00352 536.5 0.18456 +536.55 0.00351 536.55 0.18349 +536.6 0.00351 536.6 0.18166 +536.65 0.00351 536.65 0.17978 +536.7 0.0035 536.7 0.17852 +536.75 0.0035 536.75 0.17725 +536.8 0.00349 536.8 0.17632 +536.85 0.00349 536.85 0.17606 +536.9 0.00348 536.9 0.17709 +536.95 0.00348 536.95 0.17984 +537 0.00348 537 0.18376 +537.05 0.00347 537.05 0.18762 +537.1 0.00347 537.1 0.19462 +537.15 0.00346 537.15 0.20225 +537.2 0.00345 537.2 0.20793 +537.25 0.00344 537.25 0.21366 +537.3 0.00344 537.3 0.21979 +537.35 0.00343 537.35 0.22315 +537.4 0.00342 537.4 0.22482 +537.45 0.00342 537.45 0.22557 +537.5 0.00341 537.5 0.22482 +537.55 0.0034 537.55 0.22367 +537.6 0.00339 537.6 0.22153 +537.65 0.00339 537.65 0.21945 +537.7 0.00338 537.7 0.21771 +537.75 0.00337 537.75 0.2158 +537.8 0.00337 537.8 0.21341 +537.85 0.00337 537.85 0.21162 +537.9 0.00337 537.9 0.20991 +537.95 0.00337 537.95 0.20749 +538 0.00337 538 0.20494 +538.05 0.00337 538.05 0.20335 +538.1 0.00337 538.1 0.20125 +538.15 0.00336 538.15 0.19868 +538.2 0.00336 538.2 0.19715 +538.25 0.00336 538.25 0.19538 +538.3 0.00336 538.3 0.193 +538.35 0.00336 538.35 0.19098 +538.4 0.00336 538.4 0.18951 +538.45 0.00335 538.45 0.18751 +538.5 0.00335 538.5 0.18563 +538.55 0.00334 538.55 0.18435 +538.6 0.00334 538.6 0.18257 +538.65 0.00334 538.65 0.18068 +538.7 0.00333 538.7 0.17932 +538.75 0.00333 538.75 0.17813 +538.8 0.00332 538.8 0.1765 +538.85 0.00332 538.85 0.17538 +538.9 0.00331 538.9 0.17441 +538.95 0.00331 538.95 0.17339 +539 0.00331 539 0.17321 +539.05 0.0033 539.05 0.17391 +539.1 0.0033 539.1 0.17603 +539.15 0.0033 539.15 0.17983 +539.2 0.0033 539.2 0.18407 +539.25 0.00329 539.25 0.18827 +539.3 0.00329 539.3 0.19664 +539.35 0.00329 539.35 0.20448 +539.4 0.00329 539.4 0.21031 +539.45 0.00328 539.45 0.21691 +539.5 0.00328 539.5 0.22171 +539.55 0.00328 539.55 0.22397 +539.6 0.00327 539.6 0.22527 +539.65 0.00327 539.65 0.2252 +539.7 0.00326 539.7 0.22375 +539.75 0.00325 539.75 0.22206 +539.8 0.00324 539.8 0.21923 +539.85 0.00323 539.85 0.21652 +539.9 0.00323 539.9 0.21454 +539.95 0.00322 539.95 0.21209 +540 0.00321 540 0.20898 +540.05 0.0032 540.05 0.20714 +540.1 0.00319 540.1 0.20527 +540.15 0.00318 540.15 0.2026 +540.2 0.00317 540.2 0.20064 +540.25 0.00316 540.25 0.19895 +540.3 0.00316 540.3 0.19653 +540.35 0.00316 540.35 0.19445 +540.4 0.00316 540.4 0.1926 +540.45 0.00316 540.45 0.19069 +540.5 0.00316 540.5 0.18858 +540.55 0.00316 540.55 0.18695 +540.6 0.00316 540.6 0.18537 +540.65 0.00316 540.65 0.18324 +540.7 0.00315 540.7 0.18149 +540.75 0.00315 540.75 0.18003 +540.8 0.00315 540.8 0.17826 +540.85 0.00315 540.85 0.1767 +540.9 0.00315 540.9 0.17563 +540.95 0.00315 540.95 0.17465 +541 0.00314 541 0.17345 +541.05 0.00314 541.05 0.17267 +541.1 0.00314 541.1 0.1724 +541.15 0.00314 541.15 0.17223 +541.2 0.00313 541.2 0.17231 +541.25 0.00313 541.25 0.17307 +541.3 0.00313 541.3 0.17522 +541.35 0.00313 541.35 0.17883 +541.4 0.00312 541.4 0.18261 +541.45 0.00312 541.45 0.18732 +541.5 0.00312 541.5 0.19467 +541.55 0.00311 541.55 0.20105 +541.6 0.00311 541.6 0.2062 +541.65 0.0031 541.65 0.2132 +541.7 0.0031 541.7 0.21798 +541.75 0.00309 541.75 0.22032 +541.8 0.00309 541.8 0.2216 +541.85 0.00308 541.85 0.22158 +541.9 0.00308 541.9 0.22059 +541.95 0.00307 541.95 0.21887 +542 0.00306 542 0.21571 +542.05 0.00306 542.05 0.2132 +542.1 0.00305 542.1 0.21147 +542.15 0.00305 542.15 0.20861 +542.2 0.00304 542.2 0.20615 +542.25 0.00304 542.25 0.20427 +542.3 0.00303 542.3 0.20202 +542.35 0.00303 542.35 0.19929 +542.4 0.00302 542.4 0.19712 +542.45 0.00301 542.45 0.19559 +542.5 0.00301 542.5 0.19331 +542.55 0.003 542.55 0.19128 +542.6 0.003 542.6 0.18988 +542.65 0.00299 542.65 0.18766 +542.7 0.00299 542.7 0.18548 +542.75 0.00298 542.75 0.18397 +542.8 0.00298 542.8 0.18234 +542.85 0.00297 542.85 0.18033 +542.9 0.00297 542.9 0.1789 +542.95 0.00296 542.95 0.17784 +543 0.00296 543 0.17623 +543.05 0.00296 543.05 0.17517 +543.1 0.00295 543.1 0.17458 +543.15 0.00295 543.15 0.17411 +543.2 0.00294 543.2 0.17398 +543.25 0.00294 543.25 0.17388 +543.3 0.00294 543.3 0.17403 +543.35 0.00293 543.35 0.17412 +543.4 0.00293 543.4 0.17418 +543.45 0.00293 543.45 0.17401 +543.5 0.00292 543.5 0.17371 +543.55 0.00292 543.55 0.17377 +543.6 0.00292 543.6 0.17447 +543.65 0.00292 543.65 0.17608 +543.7 0.00291 543.7 0.17944 +543.75 0.00291 543.75 0.18336 +543.8 0.00291 543.8 0.18741 +543.85 0.00291 543.85 0.19456 +543.9 0.0029 543.9 0.20056 +543.95 0.0029 543.95 0.20488 +544 0.0029 544 0.2099 +544.05 0.0029 544.05 0.21385 +544.1 0.00289 544.1 0.21561 +544.15 0.00289 544.15 0.21614 +544.2 0.00288 544.2 0.21573 +544.25 0.00288 544.25 0.21457 +544.3 0.00288 544.3 0.21314 +544.35 0.00287 544.35 0.21036 +544.4 0.00287 544.4 0.20778 +544.45 0.00286 544.45 0.20611 +544.5 0.00286 544.5 0.20355 +544.55 0.00286 544.55 0.2013 +544.6 0.00285 544.6 0.1997 +544.65 0.00285 544.65 0.19794 +544.7 0.00285 544.7 0.19542 +544.75 0.00285 544.75 0.19334 +544.8 0.00285 544.8 0.19189 +544.85 0.00285 544.85 0.18974 +544.9 0.00285 544.9 0.18766 +544.95 0.00285 544.95 0.18629 +545 0.00285 545 0.1845 +545.05 0.00285 545.05 0.18233 +545.1 0.00285 545.1 0.18095 +545.15 0.00285 545.15 0.17967 +545.2 0.00285 545.2 0.17815 +545.25 0.00285 545.25 0.17707 +545.3 0.00285 545.3 0.17638 +545.35 0.00284 545.35 0.17541 +545.4 0.00283 545.4 0.17504 +545.45 0.00282 545.45 0.17482 +545.5 0.00281 545.5 0.1749 +545.55 0.0028 545.55 0.17496 +545.6 0.00279 545.6 0.17521 +545.65 0.00278 545.65 0.1754 +545.7 0.00276 545.7 0.17527 +545.75 0.00275 545.75 0.17498 +545.8 0.00274 545.8 0.17453 +545.85 0.00273 545.85 0.17384 +545.9 0.00272 545.9 0.17266 +545.95 0.00271 545.95 0.1717 +546 0.00271 546 0.17096 +546.05 0.00271 546.05 0.17048 +546.1 0.00271 546.1 0.17118 +546.15 0.00271 546.15 0.17221 +546.2 0.00271 546.2 0.1757 +546.25 0.00271 546.25 0.17954 +546.3 0.00272 546.3 0.18294 +546.35 0.00272 546.35 0.18901 +546.4 0.00272 546.4 0.19677 +546.45 0.00272 546.45 0.20068 +546.5 0.00272 546.5 0.20445 +546.55 0.00272 546.55 0.20819 +546.6 0.00272 546.6 0.21004 +546.65 0.00271 546.65 0.21048 +546.7 0.0027 546.7 0.20999 +546.75 0.0027 546.75 0.20832 +546.8 0.00269 546.8 0.2067 +546.85 0.00269 546.85 0.20445 +546.9 0.00268 546.9 0.20173 +546.95 0.00268 546.95 0.2 +547 0.00267 547 0.19842 +547.05 0.00267 547.05 0.19565 +547.1 0.00266 547.1 0.19364 +547.15 0.00266 547.15 0.19237 +547.2 0.00265 547.2 0.18995 +547.25 0.00265 547.25 0.18813 +547.3 0.00264 547.3 0.18665 +547.35 0.00264 547.35 0.18524 +547.4 0.00263 547.4 0.18312 +547.45 0.00263 547.45 0.1817 +547.5 0.00262 547.5 0.18058 +547.55 0.00262 547.55 0.1788 +547.6 0.00261 547.6 0.1776 +547.65 0.00261 547.65 0.17676 +547.7 0.0026 547.7 0.17575 +547.75 0.0026 547.75 0.17485 +547.8 0.00259 547.8 0.17471 +547.85 0.00259 547.85 0.17461 +547.9 0.00258 547.9 0.1747 +547.95 0.00258 547.95 0.17496 +548 0.00258 548 0.17542 +548.05 0.00258 548.05 0.1758 +548.1 0.00257 548.1 0.17601 +548.15 0.00257 548.15 0.17603 +548.2 0.00257 548.2 0.17563 +548.25 0.00257 548.25 0.17501 +548.3 0.00257 548.3 0.17415 +548.35 0.00256 548.35 0.17332 +548.4 0.00256 548.4 0.17181 +548.45 0.00256 548.45 0.17038 +548.5 0.00256 548.5 0.16953 +548.55 0.00255 548.55 0.16814 +548.6 0.00254 548.6 0.167 +548.65 0.00254 548.65 0.16662 +548.7 0.00253 548.7 0.16691 +548.75 0.00253 548.75 0.16852 +548.8 0.00252 548.8 0.17041 +548.85 0.00252 548.85 0.17302 +548.9 0.00251 548.9 0.17827 +548.95 0.00251 548.95 0.18303 +549 0.0025 549 0.18655 +549.05 0.0025 549.05 0.19251 +549.1 0.00249 549.1 0.19746 +549.15 0.00249 549.15 0.19972 +549.2 0.00249 549.2 0.20178 +549.25 0.00248 549.25 0.20304 +549.3 0.00248 549.3 0.20272 +549.35 0.00248 549.35 0.20217 +549.4 0.00247 549.4 0.20005 +549.45 0.00247 549.45 0.19811 +549.5 0.00246 549.5 0.19669 +549.55 0.00246 549.55 0.19416 +549.6 0.00246 549.6 0.19219 +549.65 0.00245 549.65 0.19099 +549.7 0.00245 549.7 0.18927 +549.75 0.00245 549.75 0.18714 +549.8 0.00244 549.8 0.18564 +549.85 0.00244 549.85 0.18455 +549.9 0.00244 549.9 0.18255 +549.95 0.00243 549.95 0.18087 +550 0.00243 550 0.18001 +550.05 0.00243 550.05 0.17844 +550.1 0.00242 550.1 0.17656 +550.15 0.00242 550.15 0.17572 +550.2 0.00241 550.2 0.17439 +550.25 0.00241 550.25 0.17333 +550.3 0.00241 550.3 0.17295 +550.35 0.0024 550.35 0.17277 +550.4 0.0024 550.4 0.17298 +550.45 0.0024 550.45 0.17354 +550.5 0.0024 550.5 0.17415 +550.55 0.0024 550.55 0.17498 +550.6 0.0024 550.6 0.17594 +550.65 0.0024 550.65 0.17634 +550.7 0.0024 550.7 0.17638 +550.75 0.0024 550.75 0.17625 +550.8 0.0024 550.8 0.17568 +550.85 0.0024 550.85 0.17512 +550.9 0.0024 550.9 0.17398 +550.95 0.00239 550.95 0.17246 +551 0.00239 551 0.17166 +551.05 0.00239 551.05 0.17019 +551.1 0.00238 551.1 0.16833 +551.15 0.00238 551.15 0.16718 +551.2 0.00237 551.2 0.16628 +551.25 0.00237 551.25 0.1646 +551.3 0.00236 551.3 0.1635 +551.35 0.00236 551.35 0.16272 +551.4 0.00235 551.4 0.16185 +551.45 0.00235 551.45 0.16192 +551.5 0.00234 551.5 0.1627 +551.55 0.00234 551.55 0.16418 +551.6 0.00233 551.6 0.16767 +551.65 0.00233 551.65 0.17179 +551.7 0.00233 551.7 0.17587 +551.75 0.00232 551.75 0.17896 +551.8 0.00232 551.8 0.18628 +551.85 0.00232 551.85 0.18911 +551.9 0.00232 551.9 0.19228 +551.95 0.00231 551.95 0.19461 +552 0.00231 552 0.19543 +552.05 0.00231 552.05 0.19545 +552.1 0.00231 552.1 0.19457 +552.15 0.0023 552.15 0.19329 +552.2 0.0023 552.2 0.19214 +552.25 0.0023 552.25 0.18982 +552.3 0.00229 552.3 0.18785 +552.35 0.00229 552.35 0.18679 +552.4 0.00228 552.4 0.18502 +552.45 0.00228 552.45 0.1828 +552.5 0.00227 552.5 0.18131 +552.55 0.00227 552.55 0.18007 +552.6 0.00226 552.6 0.17794 +552.65 0.00226 552.65 0.17623 +552.7 0.00225 552.7 0.17519 +552.75 0.00225 552.75 0.17319 +552.8 0.00224 552.8 0.17157 +552.85 0.00224 552.85 0.17091 +552.9 0.00223 552.9 0.1702 +552.95 0.00223 552.95 0.16983 +553 0.00222 553 0.16972 +553.05 0.00222 553.05 0.1701 +553.1 0.00222 553.1 0.1714 +553.15 0.00221 553.15 0.17268 +553.2 0.00221 553.2 0.17371 +553.25 0.00221 553.25 0.17501 +553.3 0.0022 553.3 0.1759 +553.35 0.0022 553.35 0.17618 +553.4 0.0022 553.4 0.17606 +553.45 0.00219 553.45 0.17542 +553.5 0.00219 553.5 0.17449 +553.55 0.00219 553.55 0.17356 +553.6 0.00218 553.6 0.17191 +553.65 0.00218 553.65 0.1702 +553.7 0.00217 553.7 0.1692 +553.75 0.00217 553.75 0.16773 +553.8 0.00217 553.8 0.16602 +553.85 0.00216 553.85 0.16477 +553.9 0.00216 553.9 0.16374 +553.95 0.00216 553.95 0.162 +554 0.00215 554 0.16082 +554.05 0.00215 554.05 0.15994 +554.1 0.00215 554.1 0.15852 +554.15 0.00214 554.15 0.15746 +554.2 0.00214 554.2 0.15722 +554.25 0.00213 554.25 0.15745 +554.3 0.00213 554.3 0.15865 +554.35 0.00212 554.35 0.1605 +554.4 0.00212 554.4 0.16246 +554.45 0.00211 554.45 0.16673 +554.5 0.00211 554.5 0.17132 +554.55 0.0021 554.55 0.1747 +554.6 0.0021 554.6 0.17958 +554.65 0.00209 554.65 0.18349 +554.7 0.00209 554.7 0.18544 +554.75 0.00208 554.75 0.18688 +554.8 0.00208 554.8 0.1877 +554.85 0.00207 554.85 0.18736 +554.9 0.00206 554.9 0.18679 +554.95 0.00206 554.95 0.18476 +555 0.00205 555 0.18274 +555.05 0.00205 555.05 0.18138 +555.1 0.00204 555.1 0.17955 +555.15 0.00203 555.15 0.17699 +555.2 0.00203 555.2 0.17578 +555.25 0.00202 555.25 0.17435 +555.3 0.00201 555.3 0.17243 +555.35 0.00201 555.35 0.1709 +555.4 0.002 555.4 0.16973 +555.45 0.002 555.45 0.16787 +555.5 0.00201 555.5 0.16688 +555.55 0.00201 555.55 0.16651 +555.6 0.00201 555.6 0.16661 +555.65 0.00201 555.65 0.16716 +555.7 0.00201 555.7 0.16803 +555.75 0.00202 555.75 0.16934 +555.8 0.00202 555.8 0.17128 +555.85 0.00202 555.85 0.17317 +555.9 0.00202 555.9 0.1743 +555.95 0.00203 555.95 0.17538 +556 0.00203 556 0.17597 +556.05 0.00203 556.05 0.17578 +556.1 0.00202 556.1 0.17526 +556.15 0.00202 556.15 0.17399 +556.2 0.00202 556.2 0.17284 +556.25 0.00201 556.25 0.17168 +556.3 0.00201 556.3 0.16969 +556.35 0.00201 556.35 0.16832 +556.4 0.002 556.4 0.16727 +556.45 0.002 556.45 0.16577 +556.5 0.002 556.5 0.16423 +556.55 0.00199 556.55 0.16323 +556.6 0.00199 556.6 0.16218 +556.65 0.00199 556.65 0.16077 +556.7 0.00198 556.7 0.15974 +556.75 0.00197 556.75 0.15903 +556.8 0.00196 556.8 0.15749 +556.85 0.00195 556.85 0.15634 +556.9 0.00194 556.9 0.15549 +556.95 0.00193 556.95 0.15436 +557 0.00193 557 0.15337 +557.05 0.00192 557.05 0.153 +557.1 0.00191 557.1 0.15312 +557.15 0.0019 557.15 0.15415 +557.2 0.00189 557.2 0.1558 +557.25 0.00188 557.25 0.15764 +557.3 0.00187 557.3 0.1613 +557.35 0.00187 557.35 0.1655 +557.4 0.00187 557.4 0.1682 +557.45 0.00187 557.45 0.17151 +557.5 0.00187 557.5 0.1751 +557.55 0.00188 557.55 0.17689 +557.6 0.00188 557.6 0.17774 +557.65 0.00188 557.65 0.17808 +557.7 0.00188 557.7 0.17758 +557.75 0.00188 557.75 0.17673 +557.8 0.00188 557.8 0.17518 +557.85 0.00188 557.85 0.17313 +557.9 0.00188 557.9 0.17175 +557.95 0.00188 557.95 0.17022 +558 0.00187 558 0.16837 +558.05 0.00187 558.05 0.16698 +558.1 0.00186 558.1 0.16577 +558.15 0.00185 558.15 0.16421 +558.2 0.00185 558.2 0.16297 +558.25 0.00184 558.25 0.16261 +558.3 0.00184 558.3 0.16246 +558.35 0.00183 558.35 0.16308 +558.4 0.00182 558.4 0.16394 +558.45 0.00182 558.45 0.16523 +558.5 0.00181 558.5 0.16772 +558.55 0.00181 558.55 0.16971 +558.6 0.0018 558.6 0.17139 +558.65 0.0018 558.65 0.17342 +558.7 0.00179 558.7 0.17453 +558.75 0.00179 558.75 0.175 +558.8 0.00178 558.8 0.17506 +558.85 0.00178 558.85 0.17451 +558.9 0.00177 558.9 0.1737 +558.95 0.00177 558.95 0.17262 +559 0.00176 559 0.17102 +559.05 0.00176 559.05 0.16965 +559.1 0.00175 559.1 0.16871 +559.15 0.00175 559.15 0.1673 +559.2 0.00174 559.2 0.16543 +559.25 0.00175 559.25 0.1646 +559.3 0.00175 559.3 0.16326 +559.35 0.00175 559.35 0.16165 +559.4 0.00175 559.4 0.1605 +559.45 0.00175 559.45 0.15939 +559.5 0.00175 559.5 0.15773 +559.55 0.00175 559.55 0.15633 +559.6 0.00175 559.6 0.15548 +559.65 0.00175 559.65 0.15425 +559.7 0.00175 559.7 0.15267 +559.75 0.00175 559.75 0.15202 +559.8 0.00175 559.8 0.15084 +559.85 0.00175 559.85 0.14944 +559.9 0.00175 559.9 0.14847 +559.95 0.00175 559.95 0.14764 +560 0.00174 560 0.14735 +560.05 0.00174 560.05 0.14765 +560.1 0.00174 560.1 0.1483 +560.15 0.00173 560.15 0.14981 +560.2 0.00173 560.2 0.15237 +560.25 0.00173 560.25 0.15476 +560.3 0.00172 560.3 0.15751 +560.35 0.00172 560.35 0.16116 +560.4 0.00172 560.4 0.16387 +560.45 0.00171 560.45 0.16552 +560.5 0.00171 560.5 0.16779 +560.55 0.0017 560.55 0.16844 +560.6 0.00169 560.6 0.16842 +560.65 0.00168 560.65 0.16789 +560.7 0.00168 560.7 0.1666 +560.75 0.00167 560.75 0.16543 +560.8 0.00166 560.8 0.16406 +560.85 0.00166 560.85 0.16254 +560.9 0.00165 560.9 0.16117 +560.95 0.00164 560.95 0.15994 +561 0.00163 561 0.15876 +561.05 0.00163 561.05 0.15813 +561.1 0.00162 561.1 0.15803 +561.15 0.00162 561.15 0.15842 +561.2 0.00162 561.2 0.1597 +561.25 0.00162 561.25 0.16132 +561.3 0.00162 561.3 0.16299 +561.35 0.00162 561.35 0.16627 +561.4 0.00162 561.4 0.169 +561.45 0.00162 561.45 0.17075 +561.5 0.00162 561.5 0.17273 +561.55 0.00162 561.55 0.17424 +561.6 0.00162 561.6 0.17453 +561.65 0.00162 561.65 0.17437 +561.7 0.00161 561.7 0.17357 +561.75 0.00161 561.75 0.17255 +561.8 0.00161 561.8 0.1713 +561.85 0.00161 561.85 0.16948 +561.9 0.0016 561.9 0.16775 +561.95 0.0016 561.95 0.16652 +562 0.0016 562 0.16503 +562.05 0.00159 562.05 0.16327 +562.1 0.00159 562.1 0.16205 +562.15 0.00159 562.15 0.16084 +562.2 0.00158 562.2 0.15919 +562.25 0.00158 562.25 0.15789 +562.3 0.00158 562.3 0.15686 +562.35 0.00157 562.35 0.15538 +562.4 0.00157 562.4 0.15396 +562.45 0.00156 562.45 0.15307 +562.5 0.00155 562.5 0.15191 +562.55 0.00154 562.55 0.15035 +562.6 0.00154 562.6 0.14929 +562.65 0.00153 562.65 0.14849 +562.7 0.00152 562.7 0.14717 +562.75 0.00152 562.75 0.14627 +562.8 0.00151 562.8 0.14542 +562.85 0.0015 562.85 0.14429 +562.9 0.00149 562.9 0.14327 +562.95 0.00149 562.95 0.14264 +563 0.00148 563 0.14224 +563.05 0.00148 563.05 0.14206 +563.1 0.00148 563.1 0.14238 +563.15 0.00148 563.15 0.14313 +563.2 0.00147 563.2 0.14499 +563.25 0.00147 563.25 0.14726 +563.3 0.00147 563.3 0.14922 +563.35 0.00147 563.35 0.15195 +563.4 0.00147 563.4 0.15503 +563.45 0.00147 563.45 0.15661 +563.5 0.00146 563.5 0.15783 +563.55 0.00146 563.55 0.15894 +563.6 0.00146 563.6 0.15918 +563.65 0.00146 563.65 0.15907 +563.7 0.00145 563.7 0.15801 +563.75 0.00145 563.75 0.15677 +563.8 0.00144 563.8 0.15577 +563.85 0.00144 563.85 0.1545 +563.9 0.00143 563.9 0.15353 +563.95 0.00143 563.95 0.15314 +564 0.00142 564 0.15329 +564.05 0.00142 564.05 0.15433 +564.1 0.00142 564.1 0.15579 +564.15 0.00141 564.15 0.1574 +564.2 0.00141 564.2 0.16022 +564.25 0.0014 564.25 0.16397 +564.3 0.0014 564.3 0.16623 +564.35 0.0014 564.35 0.16853 +564.4 0.0014 564.4 0.17079 +564.45 0.0014 564.45 0.17167 +564.5 0.00139 564.5 0.17194 +564.55 0.00139 564.55 0.17162 +564.6 0.00139 564.6 0.17061 +564.65 0.00139 564.65 0.1696 +564.7 0.00139 564.7 0.16758 +564.75 0.00139 564.75 0.16583 +564.8 0.00138 564.8 0.16477 +564.85 0.00138 564.85 0.16347 +564.9 0.00138 564.9 0.16161 +564.95 0.00137 564.95 0.16001 +565 0.00137 565 0.15896 +565.05 0.00137 565.05 0.15737 +565.1 0.00136 565.1 0.15594 +565.15 0.00136 565.15 0.15493 +565.2 0.00135 565.2 0.15378 +565.25 0.00135 565.25 0.15229 +565.3 0.00134 565.3 0.15146 +565.35 0.00134 565.35 0.15049 +565.4 0.00133 565.4 0.14936 +565.45 0.00133 565.45 0.14842 +565.5 0.00133 565.5 0.14764 +565.55 0.00132 565.55 0.14647 +565.6 0.00132 565.6 0.14537 +565.65 0.00132 565.65 0.14461 +565.7 0.00132 565.7 0.14349 +565.75 0.00132 565.75 0.14236 +565.8 0.00132 565.8 0.14148 +565.85 0.00131 565.85 0.14067 +565.9 0.00131 565.9 0.13964 +565.95 0.00131 565.95 0.13867 +566 0.00131 566 0.13794 +566.05 0.00131 566.05 0.1371 +566.1 0.0013 566.1 0.13674 +566.15 0.0013 566.15 0.1369 +566.2 0.0013 566.2 0.13741 +566.25 0.00129 566.25 0.13862 +566.3 0.00128 566.3 0.14017 +566.35 0.00128 566.35 0.14153 +566.4 0.00127 566.4 0.14411 +566.45 0.00127 566.45 0.14623 +566.5 0.00126 566.5 0.14759 +566.55 0.00126 566.55 0.14928 +566.6 0.00125 566.6 0.15039 +566.65 0.00124 566.65 0.15058 +566.7 0.00124 566.7 0.15049 +566.75 0.00123 566.75 0.14996 +566.8 0.00123 566.8 0.14936 +566.85 0.00123 566.85 0.14869 +566.9 0.00122 566.9 0.14853 +566.95 0.00122 566.95 0.14899 +567 0.00122 567 0.14971 +567.05 0.00121 567.05 0.15148 +567.1 0.00121 567.1 0.15395 +567.15 0.00121 567.15 0.15632 +567.2 0.00121 567.2 0.1588 +567.25 0.0012 567.25 0.16241 +567.3 0.0012 567.3 0.16487 +567.35 0.0012 567.35 0.16607 +567.4 0.00119 567.4 0.16721 +567.45 0.00119 567.45 0.16734 +567.5 0.00118 567.5 0.16691 +567.55 0.00118 567.55 0.16609 +567.6 0.00118 567.6 0.16427 +567.65 0.00117 567.65 0.16285 +567.7 0.00117 567.7 0.16169 +567.75 0.00116 567.75 0.15989 +567.8 0.00116 567.8 0.15848 +567.85 0.00115 567.85 0.15759 +567.9 0.00115 567.9 0.15606 +567.95 0.00115 567.95 0.15456 +568 0.00114 568 0.15361 +568.05 0.00114 568.05 0.15261 +568.1 0.00113 568.1 0.15144 +568.15 0.00113 568.15 0.15054 +568.2 0.00112 568.2 0.15013 +568.25 0.00112 568.25 0.14883 +568.3 0.00112 568.3 0.14794 +568.35 0.00111 568.35 0.14725 +568.4 0.00111 568.4 0.14629 +568.45 0.0011 568.45 0.14498 +568.5 0.0011 568.5 0.1442 +568.55 0.00109 568.55 0.1434 +568.6 0.00109 568.6 0.14204 +568.65 0.00109 568.65 0.1409 +568.7 0.00108 568.7 0.14027 +568.75 0.00108 568.75 0.13912 +568.8 0.00108 568.8 0.13813 +568.85 0.00108 568.85 0.13751 +568.9 0.00108 568.9 0.13657 +568.95 0.00108 568.95 0.13547 +569 0.00107 569 0.13457 +569.05 0.00107 569.05 0.13398 +569.1 0.00107 569.1 0.13301 +569.15 0.00107 569.15 0.13249 +569.2 0.00107 569.2 0.13211 +569.25 0.00107 569.25 0.13202 +569.3 0.00106 569.3 0.13258 +569.35 0.00106 569.35 0.13318 +569.4 0.00106 569.4 0.13423 +569.45 0.00105 569.45 0.13616 +569.5 0.00105 569.5 0.13765 +569.55 0.00104 569.55 0.13898 +569.6 0.00104 569.6 0.14076 +569.65 0.00103 569.65 0.14193 +569.7 0.00103 569.7 0.14243 +569.75 0.00103 569.75 0.14272 +569.8 0.00102 569.8 0.14256 +569.85 0.00102 569.85 0.14233 +569.9 0.00101 569.9 0.14224 +569.95 0.00101 569.95 0.14273 +570 0.00101 570 0.14382 +570.05 0.001 570.05 0.14486 +570.1 0.001 570.1 0.14762 +570.15 9.98E-04 570.15 0.15061 +570.2 9.95E-04 570.2 0.15302 +570.25 9.93E-04 570.25 0.15599 +570.3 9.90E-04 570.3 0.15903 +570.35 9.87E-04 570.35 0.16054 +570.4 9.84E-04 570.4 0.16133 +570.45 9.81E-04 570.45 0.16183 +570.5 9.78E-04 570.5 0.16142 +570.55 9.75E-04 570.55 0.16094 +570.6 9.74E-04 570.6 0.15936 +570.65 9.72E-04 570.65 0.15779 +570.7 9.71E-04 570.7 0.15668 +570.75 9.69E-04 570.75 0.15527 +570.8 9.67E-04 570.8 0.15394 +570.85 9.66E-04 570.85 0.15298 +570.9 9.64E-04 570.9 0.15205 +570.95 9.63E-04 570.95 0.15107 +571 9.61E-04 571 0.15029 +571.05 9.59E-04 571.05 0.14975 +571.1 9.58E-04 571.1 0.14908 +571.15 9.56E-04 571.15 0.14839 +571.2 9.54E-04 571.2 0.14784 +571.25 9.51E-04 571.25 0.14724 +571.3 9.49E-04 571.3 0.14623 +571.35 9.46E-04 571.35 0.14521 +571.4 9.43E-04 571.4 0.14453 +571.45 9.40E-04 571.45 0.14332 +571.5 9.37E-04 571.5 0.14227 +571.55 9.34E-04 571.55 0.14153 +571.6 9.31E-04 571.6 0.14043 +571.65 9.29E-04 571.65 0.13929 +571.7 9.26E-04 571.7 0.13837 +571.75 9.23E-04 571.75 0.13746 +571.8 9.20E-04 571.8 0.13642 +571.85 9.16E-04 571.85 0.13561 +571.9 9.12E-04 571.9 0.13496 +571.95 9.08E-04 571.95 0.13402 +572 9.04E-04 572 0.13321 +572.05 9.00E-04 572.05 0.13266 +572.1 8.96E-04 572.1 0.13198 +572.15 8.92E-04 572.15 0.13114 +572.2 8.88E-04 572.2 0.13059 +572.25 8.83E-04 572.25 0.13008 +572.3 8.79E-04 572.3 0.1294 +572.35 8.75E-04 572.35 0.12884 +572.4 8.71E-04 572.4 0.12833 +572.45 8.67E-04 572.45 0.12809 +572.5 8.64E-04 572.5 0.1279 +572.55 8.61E-04 572.55 0.12797 +572.6 8.59E-04 572.6 0.12835 +572.65 8.56E-04 572.65 0.1293 +572.7 8.53E-04 572.7 0.13036 +572.75 8.50E-04 572.75 0.13118 +572.8 8.47E-04 572.8 0.13251 +572.85 8.45E-04 572.85 0.13336 +572.9 8.42E-04 572.9 0.13384 +572.95 8.39E-04 572.95 0.1344 +573 8.36E-04 573 0.13499 +573.05 8.33E-04 573.05 0.13554 +573.1 8.29E-04 573.1 0.13647 +573.15 8.24E-04 573.15 0.13809 +573.2 8.19E-04 573.2 0.13983 +573.25 8.13E-04 573.25 0.14163 +573.3 8.08E-04 573.3 0.14516 +573.35 8.03E-04 573.35 0.14836 +573.4 7.97E-04 573.4 0.15039 +573.45 7.92E-04 573.45 0.15279 +573.5 7.86E-04 573.5 0.1544 +573.55 7.81E-04 573.55 0.15493 +573.6 7.76E-04 573.6 0.15499 +573.65 7.70E-04 573.65 0.15448 +573.7 7.65E-04 573.7 0.15354 +573.75 7.64E-04 573.75 0.15276 +573.8 7.64E-04 573.8 0.15133 +573.85 7.63E-04 573.85 0.15033 +573.9 7.63E-04 573.9 0.14967 +573.95 7.63E-04 573.95 0.14906 +574 7.63E-04 574 0.14836 +574.05 7.63E-04 574.05 0.14808 +574.1 7.62E-04 574.1 0.14788 +574.15 7.62E-04 574.15 0.14745 +574.2 7.62E-04 574.2 0.14695 +574.25 7.62E-04 574.25 0.14658 +574.3 7.62E-04 574.3 0.14588 +574.35 7.60E-04 574.35 0.14483 +574.4 7.55E-04 574.4 0.14417 +574.45 7.50E-04 574.45 0.14312 +574.5 7.44E-04 574.5 0.14195 +574.55 7.39E-04 574.55 0.14099 +574.6 7.34E-04 574.6 0.14022 +574.65 7.29E-04 574.65 0.13886 +574.7 7.23E-04 574.7 0.13781 +574.75 7.18E-04 574.75 0.13699 +574.8 7.13E-04 574.8 0.13576 +574.85 7.07E-04 574.85 0.13508 +574.9 7.02E-04 574.9 0.13432 +574.95 6.97E-04 574.95 0.13354 +575 6.93E-04 575 0.13262 +575.05 6.90E-04 575.05 0.13186 +575.1 6.87E-04 575.1 0.1313 +575.15 6.85E-04 575.15 0.13042 +575.2 6.82E-04 575.2 0.12969 +575.25 6.79E-04 575.25 0.12911 +575.3 6.76E-04 575.3 0.12834 +575.35 6.74E-04 575.35 0.12752 +575.4 6.71E-04 575.4 0.12679 +575.45 6.68E-04 575.45 0.1262 +575.5 6.66E-04 575.5 0.12536 +575.55 6.63E-04 575.55 0.12472 +575.6 6.60E-04 575.6 0.12431 +575.65 6.57E-04 575.65 0.12361 +575.7 6.55E-04 575.7 0.12305 +575.75 6.52E-04 575.75 0.12278 +575.8 6.49E-04 575.8 0.12255 +575.85 6.47E-04 575.85 0.12273 +575.9 6.44E-04 575.9 0.12301 +575.95 6.41E-04 575.95 0.12355 +576 6.39E-04 576 0.12442 +576.05 6.36E-04 576.05 0.12526 +576.1 6.33E-04 576.1 0.12595 +576.15 6.30E-04 576.15 0.127 +576.2 6.28E-04 576.2 0.12844 +576.25 6.24E-04 576.25 0.12958 +576.3 6.19E-04 576.3 0.13133 +576.35 6.14E-04 576.35 0.13391 +576.4 6.08E-04 576.4 0.13614 +576.45 6.03E-04 576.45 0.13832 +576.5 5.98E-04 576.5 0.14184 +576.55 5.93E-04 576.55 0.14404 +576.6 5.88E-04 576.6 0.14554 +576.65 5.82E-04 576.65 0.14699 +576.7 5.77E-04 576.7 0.14791 +576.75 5.72E-04 576.75 0.14784 +576.8 5.67E-04 576.8 0.14748 +576.85 5.61E-04 576.85 0.14682 +576.9 5.61E-04 576.9 0.14616 +576.95 5.62E-04 576.95 0.14582 +577 5.63E-04 577 0.14545 +577.05 5.64E-04 577.05 0.14532 +577.1 5.65E-04 577.1 0.14541 +577.15 5.66E-04 577.15 0.14546 +577.2 5.67E-04 577.2 0.14547 +577.25 5.68E-04 577.25 0.1453 +577.3 5.69E-04 577.3 0.14493 +577.35 5.71E-04 577.35 0.1442 +577.4 5.72E-04 577.4 0.14349 +577.45 5.73E-04 577.45 0.14289 +577.5 5.74E-04 577.5 0.14167 +577.55 5.71E-04 577.55 0.14058 +577.6 5.68E-04 577.6 0.13981 +577.65 5.66E-04 577.65 0.13879 +577.7 5.63E-04 577.7 0.13759 +577.75 5.60E-04 577.75 0.13675 +577.8 5.58E-04 577.8 0.13595 +577.85 5.55E-04 577.85 0.13486 +577.9 5.52E-04 577.9 0.13396 +577.95 5.50E-04 577.95 0.1334 +578 5.47E-04 578 0.13251 +578.05 5.44E-04 578.05 0.13149 +578.1 5.42E-04 578.1 0.13086 +578.15 5.37E-04 578.15 0.1302 +578.2 5.31E-04 578.2 0.12933 +578.25 5.24E-04 578.25 0.12863 +578.3 5.18E-04 578.3 0.1281 +578.35 5.12E-04 578.35 0.12711 +578.4 5.05E-04 578.4 0.12626 +578.45 4.99E-04 578.45 0.12572 +578.5 4.92E-04 578.5 0.12502 +578.55 4.86E-04 578.55 0.12418 +578.6 4.80E-04 578.6 0.12388 +578.65 4.73E-04 578.65 0.1233 +578.7 4.67E-04 578.7 0.12247 +578.75 4.60E-04 578.75 0.12191 +578.8 4.60E-04 578.8 0.12146 +578.85 4.61E-04 578.85 0.1208 +578.9 4.63E-04 578.9 0.12034 +578.95 4.64E-04 578.95 0.12002 +579 4.65E-04 579 0.11947 +579.05 4.66E-04 579.05 0.11896 +579.1 4.67E-04 579.1 0.11869 +579.15 4.68E-04 579.15 0.11846 +579.2 4.69E-04 579.2 0.11827 +579.25 4.70E-04 579.25 0.11823 +579.3 4.72E-04 579.3 0.11819 +579.35 4.73E-04 579.35 0.11863 +579.4 4.73E-04 579.4 0.11902 +579.45 4.69E-04 579.45 0.11965 +579.5 4.65E-04 579.5 0.12063 +579.55 4.61E-04 579.55 0.12216 +579.6 4.57E-04 579.6 0.12365 +579.65 4.53E-04 579.65 0.12499 +579.7 4.50E-04 579.7 0.12768 +579.75 4.46E-04 579.75 0.13028 +579.8 4.42E-04 579.8 0.13195 +579.85 4.38E-04 579.85 0.13486 +579.9 4.34E-04 579.9 0.13727 +579.95 4.30E-04 579.95 0.13833 +580 4.26E-04 580 0.13934 +580.05 4.20E-04 580.05 0.14035 +580.1 4.13E-04 580.1 0.1408 +580.15 4.05E-04 580.15 0.14089 +580.2 3.98E-04 580.2 0.14108 +580.25 3.90E-04 580.25 0.14134 +580.3 3.83E-04 580.3 0.14144 +580.35 3.75E-04 580.35 0.14178 +580.4 3.68E-04 580.4 0.14243 +580.45 3.60E-04 580.45 0.14266 +580.5 3.52E-04 580.5 0.14279 +580.55 3.45E-04 580.55 0.14244 +580.6 3.37E-04 580.6 0.1422 +580.65 3.30E-04 580.65 0.14201 +580.7 3.31E-04 580.7 0.14083 +580.75 3.32E-04 580.75 0.13983 +580.8 3.33E-04 580.8 0.1391 +580.85 3.34E-04 580.85 0.13809 +580.9 3.35E-04 580.9 0.13694 +580.95 3.36E-04 580.95 0.13604 +581 3.38E-04 581 0.13547 +581.05 3.39E-04 581.05 0.1343 +581.1 3.40E-04 581.1 0.13327 +581.15 3.41E-04 581.15 0.13271 +581.2 3.42E-04 581.2 0.13172 +581.25 3.43E-04 581.25 0.13079 +581.3 3.43E-04 581.3 0.13031 +581.35 3.39E-04 581.35 0.12958 +581.4 3.35E-04 581.4 0.12863 +581.45 3.31E-04 581.45 0.12778 +581.5 3.28E-04 581.5 0.12746 +581.55 3.24E-04 581.55 0.12637 +581.6 3.20E-04 581.6 0.12574 +581.65 3.16E-04 581.65 0.12524 +581.7 3.13E-04 581.7 0.12445 +581.75 3.09E-04 581.75 0.1238 +581.8 3.05E-04 581.8 0.12322 +581.85 3.01E-04 581.85 0.12278 +581.9 2.97E-04 581.9 0.12199 +581.95 2.95E-04 581.95 0.12151 +582 2.94E-04 582 0.1212 +582.05 2.93E-04 582.05 0.12068 +582.1 2.91E-04 582.1 0.12011 +582.15 2.90E-04 582.15 0.11985 +582.2 2.89E-04 582.2 0.1194 +582.25 2.88E-04 582.25 0.11883 +582.3 2.86E-04 582.3 0.11854 +582.35 2.85E-04 582.35 0.11812 +582.4 2.84E-04 582.4 0.11758 +582.45 2.82E-04 582.45 0.11708 +582.5 2.81E-04 582.5 0.11685 +582.55 2.80E-04 582.55 0.11624 +582.6 2.77E-04 582.6 0.11575 +582.65 2.75E-04 582.65 0.11554 +582.7 2.72E-04 582.7 0.11506 +582.75 2.70E-04 582.75 0.11458 +582.8 2.67E-04 582.8 0.11443 +582.85 2.65E-04 582.85 0.11423 +582.9 2.62E-04 582.9 0.11407 +582.95 2.60E-04 582.95 0.11408 +583 2.57E-04 583 0.11412 +583.05 2.55E-04 583.05 0.11488 +583.1 2.52E-04 583.1 0.11611 +583.15 2.49E-04 583.15 0.11717 +583.2 2.46E-04 583.2 0.11891 +583.25 2.43E-04 583.25 0.12135 +583.3 2.39E-04 583.3 0.12297 +583.35 2.35E-04 583.35 0.1245 +583.4 2.31E-04 583.4 0.12765 +583.45 2.28E-04 583.45 0.12974 +583.5 2.24E-04 583.5 0.13095 +583.55 2.20E-04 583.55 0.13286 +583.6 2.17E-04 583.6 0.13437 +583.65 2.13E-04 583.65 0.13506 +583.7 2.09E-04 583.7 0.13585 +583.75 2.05E-04 583.75 0.13697 +583.8 2.02E-04 583.8 0.13771 +583.85 2.01E-04 583.85 0.13829 +583.9 2.01E-04 583.9 0.13899 +583.95 2.01E-04 583.95 0.13929 +584 2.01E-04 584 0.13931 +584.05 2.01E-04 584.05 0.1391 +584.1 2.01E-04 584.1 0.13861 +584.15 2.01E-04 584.15 0.13826 +584.2 2.01E-04 584.2 0.13752 +584.25 2.01E-04 584.25 0.13629 +584.3 2.01E-04 584.3 0.13551 +584.35 2.01E-04 584.35 0.13498 +584.4 2.00E-04 584.4 0.13381 +584.45 1.99E-04 584.45 0.13284 +584.5 1.93E-04 584.5 0.13226 +584.55 1.87E-04 584.55 0.13136 +584.6 1.81E-04 584.6 0.1304 +584.65 1.75E-04 584.65 0.12999 +584.7 1.68E-04 584.7 0.12939 +584.75 1.62E-04 584.75 0.12835 +584.8 1.56E-04 584.8 0.12762 +584.85 1.50E-04 584.85 0.12714 +584.9 1.44E-04 584.9 0.12626 +584.95 1.38E-04 584.95 0.12548 +585 1.32E-04 585 0.12518 +585.05 1.25E-04 585.05 0.12463 +585.1 1.22E-04 585.1 0.12362 +585.15 1.19E-04 585.15 0.12319 +585.2 1.17E-04 585.2 0.12281 +585.25 1.14E-04 585.25 0.12212 +585.3 1.12E-04 585.3 0.12165 +585.35 1.09E-04 585.35 0.1214 +585.4 1.07E-04 585.4 0.12079 +585.45 1.04E-04 585.45 0.12026 +585.5 1.02E-04 585.5 0.11977 +585.55 9.94E-05 585.55 0.11944 +585.6 9.69E-05 585.6 0.11887 +585.65 9.45E-05 585.65 0.11853 +585.7 9.20E-05 585.7 0.1182 +585.75 9.08E-05 585.75 0.11767 +585.8 8.95E-05 585.8 0.11716 +585.85 8.83E-05 585.85 0.11674 +585.9 8.71E-05 585.9 0.11629 +585.95 8.59E-05 585.95 0.11566 +586 8.46E-05 586 0.1154 +586.05 8.34E-05 586.05 0.115 +586.1 8.22E-05 586.1 0.11436 +586.15 8.09E-05 586.15 0.11389 +586.2 7.97E-05 586.2 0.11364 +586.25 7.85E-05 586.25 0.11313 +586.3 7.72E-05 586.3 0.11278 +586.35 7.52E-05 586.35 0.11249 +586.4 7.15E-05 586.4 0.11219 +586.45 6.79E-05 586.45 0.11175 +586.5 6.43E-05 586.5 0.11147 +586.55 6.06E-05 586.55 0.11121 +586.6 5.70E-05 586.6 0.11076 +586.65 5.33E-05 586.65 0.11055 +586.7 4.97E-05 586.7 0.11049 +586.75 4.61E-05 586.75 0.11058 +586.8 4.24E-05 586.8 0.11116 +586.85 3.88E-05 586.85 0.11185 +586.9 3.51E-05 586.9 0.11281 +586.95 3.15E-05 586.95 0.11465 +587 2.87E-05 587 0.11643 +587.05 2.63E-05 587.05 0.11793 +587.1 2.39E-05 587.1 0.12067 +587.15 2.15E-05 587.15 0.12355 +587.2 1.91E-05 587.2 0.12535 +587.25 1.67E-05 587.25 0.12747 +587.3 1.42E-05 587.3 0.12997 +587.35 1.18E-05 587.35 0.13119 +587.4 9.42E-06 587.4 0.13244 +587.45 7.00E-06 587.45 0.13396 +587.5 4.59E-06 587.5 0.13466 +587.55 2.17E-06 587.55 0.13508 +587.6 -1.21E-07 587.6 0.13522 +587.65 -1.32E-06 587.65 0.13492 +587.7 -2.52E-06 587.7 0.13465 +587.75 -3.72E-06 587.75 0.13403 +587.8 -4.92E-06 587.8 0.13303 +587.85 -6.12E-06 587.85 0.13224 +587.9 -7.33E-06 587.9 0.1317 +587.95 -8.53E-06 587.95 0.13078 +588 -9.73E-06 588 0.13006 +588.05 -1.09E-05 588.05 0.12961 +588.1 -1.21E-05 588.1 0.12864 +588.15 -1.33E-05 588.15 0.12771 +588.2 -1.45E-05 588.2 0.12716 +588.25 -1.75E-05 588.25 0.12641 +588.3 -2.22E-05 588.3 0.12562 +588.35 -2.70E-05 588.35 0.12495 +588.4 -3.18E-05 588.4 0.12455 +588.45 -3.66E-05 588.45 0.12381 +588.5 -4.14E-05 588.5 0.12315 +588.55 -4.62E-05 588.55 0.12266 +588.6 -5.10E-05 588.6 0.12217 +588.65 -5.57E-05 588.65 0.12148 +588.7 -6.05E-05 588.7 0.12113 +588.75 -6.53E-05 588.75 0.12062 +588.8 -7.01E-05 588.8 0.12014 +588.85 -7.49E-05 588.85 0.11962 +588.9 -7.45E-05 588.9 0.11907 +588.95 -7.33E-05 588.95 0.11848 +589 -7.21E-05 589 0.118 +589.05 -7.09E-05 589.05 0.11755 +589.1 -6.97E-05 589.1 0.11703 +589.15 -6.85E-05 589.15 0.11651 +589.2 -6.73E-05 589.2 0.11608 +589.25 -6.61E-05 589.25 0.11561 +589.3 -6.48E-05 589.3 0.11506 +589.35 -6.36E-05 589.35 0.11467 +589.4 -6.24E-05 589.4 0.1144 +589.45 -6.12E-05 589.45 0.11387 +589.5 -6.13E-05 589.5 0.11327 +589.55 -6.61E-05 589.55 0.11295 +589.6 -7.08E-05 589.6 0.11264 +589.65 -7.56E-05 589.65 0.11215 +589.7 -8.03E-05 589.7 0.11186 +589.75 -8.51E-05 589.75 0.11165 +589.8 -8.98E-05 589.8 0.11109 +589.85 -9.46E-05 589.85 0.11072 +589.9 -9.93E-05 589.9 0.11058 +589.95 -1.04E-04 589.95 0.11018 +590 -1.09E-04 590 0.1097 +590.05 -1.14E-04 590.05 0.10949 +590.1 -1.18E-04 590.1 0.10921 +590.15 -1.19E-04 590.15 0.10892 +590.2 -1.18E-04 590.2 0.10862 +590.25 -1.17E-04 590.25 0.1083 +590.3 -1.16E-04 590.3 0.10796 +590.35 -1.15E-04 590.35 0.10776 +590.4 -1.13E-04 590.4 0.10762 +590.45 -1.12E-04 590.45 0.10746 +590.5 -1.11E-04 590.5 0.10771 +590.55 -1.10E-04 590.55 0.10818 +590.6 -1.09E-04 590.6 0.10889 +590.65 -1.07E-04 590.65 0.11045 +590.7 -1.06E-04 590.7 0.11197 +590.75 -1.05E-04 590.75 0.11351 +590.8 -1.12E-04 590.8 0.11649 +590.85 -1.19E-04 590.85 0.11953 +590.9 -1.26E-04 590.9 0.1217 +590.95 -1.33E-04 590.95 0.12451 +591 -1.40E-04 591 0.12716 +591.05 -1.47E-04 591.05 0.12866 +591.1 -1.54E-04 591.1 0.1295 +591.15 -1.61E-04 591.15 0.1304 +591.2 -1.69E-04 591.2 0.13062 +591.25 -1.76E-04 591.25 0.13058 +591.3 -1.83E-04 591.3 0.1303 +591.35 -1.90E-04 591.35 0.12974 +591.4 -1.95E-04 591.4 0.12929 +591.45 -1.96E-04 591.45 0.1287 +591.5 -1.97E-04 591.5 0.12791 +591.55 -1.98E-04 591.55 0.12724 +591.6 -1.99E-04 591.6 0.12679 +591.65 -2.00E-04 591.65 0.12597 +591.7 -2.02E-04 591.7 0.12534 +591.75 -2.03E-04 591.75 0.1248 +591.8 -2.04E-04 591.8 0.12422 +591.85 -2.05E-04 591.85 0.12335 +591.9 -2.06E-04 591.9 0.12292 +591.95 -2.07E-04 591.95 0.12232 +592 -2.08E-04 592 0.12158 +592.05 -2.09E-04 592.05 0.12122 +592.1 -2.11E-04 592.1 0.1207 +592.15 -2.12E-04 592.15 0.12005 +592.2 -2.13E-04 592.2 0.11952 +592.25 -2.14E-04 592.25 0.11904 +592.3 -2.15E-04 592.3 0.11854 +592.35 -2.16E-04 592.35 0.11793 +592.4 -2.17E-04 592.4 0.11748 +592.45 -2.18E-04 592.45 0.11709 +592.5 -2.20E-04 592.5 0.11638 +592.55 -2.21E-04 592.55 0.11604 +592.6 -2.22E-04 592.6 0.11567 +592.65 -2.23E-04 592.65 0.11497 +592.7 -2.25E-04 592.7 0.1146 +592.75 -2.28E-04 592.75 0.11427 +592.8 -2.30E-04 592.8 0.11375 +592.85 -2.32E-04 592.85 0.11324 +592.9 -2.35E-04 592.9 0.11291 +592.95 -2.37E-04 592.95 0.11247 +593 -2.39E-04 593 0.11215 +593.05 -2.42E-04 593.05 0.11163 +593.1 -2.44E-04 593.1 0.1114 +593.15 -2.46E-04 593.15 0.11099 +593.2 -2.48E-04 593.2 0.11063 +593.25 -2.51E-04 593.25 0.11028 +593.3 -2.55E-04 593.3 0.11002 +593.35 -2.60E-04 593.35 0.10965 +593.4 -2.66E-04 593.4 0.10923 +593.45 -2.72E-04 593.45 0.10908 +593.5 -2.78E-04 593.5 0.10868 +593.55 -2.84E-04 593.55 0.1084 +593.6 -2.89E-04 593.6 0.10815 +593.65 -2.95E-04 593.65 0.10779 +593.7 -3.01E-04 593.7 0.10752 +593.75 -3.07E-04 593.75 0.10735 +593.8 -3.13E-04 593.8 0.10715 +593.85 -3.18E-04 593.85 0.10678 +593.9 -3.24E-04 593.9 0.10651 +593.95 -3.23E-04 593.95 0.10634 +594 -3.21E-04 594 0.10612 +594.05 -3.18E-04 594.05 0.10588 +594.1 -3.16E-04 594.1 0.10572 +594.15 -3.13E-04 594.15 0.10546 +594.2 -3.11E-04 594.2 0.10535 +594.25 -3.09E-04 594.25 0.1052 +594.3 -3.06E-04 594.3 0.10531 +594.35 -3.04E-04 594.35 0.10607 +594.4 -3.01E-04 594.4 0.10695 +594.45 -2.99E-04 594.45 0.10791 +594.5 -2.97E-04 594.5 0.11006 +594.55 -2.95E-04 594.55 0.11266 +594.6 -2.98E-04 594.6 0.11471 +594.65 -3.00E-04 594.65 0.11728 +594.7 -3.02E-04 594.7 0.12022 +594.75 -3.04E-04 594.75 0.12207 +594.8 -3.07E-04 594.8 0.12329 +594.85 -3.09E-04 594.85 0.12505 +594.9 -3.11E-04 594.9 0.12583 +594.95 -3.13E-04 594.95 0.1261 +595 -3.16E-04 595 0.12619 +595.05 -3.18E-04 595.05 0.12592 +595.1 -3.20E-04 595.1 0.12557 +595.15 -3.22E-04 595.15 0.12503 +595.2 -3.25E-04 595.2 0.12437 +595.25 -3.27E-04 595.25 0.12379 +595.3 -3.29E-04 595.3 0.12329 +595.35 -3.31E-04 595.35 0.12258 +595.4 -3.34E-04 595.4 0.12192 +595.45 -3.36E-04 595.45 0.12152 +595.5 -3.38E-04 595.5 0.12087 +595.55 -3.40E-04 595.55 0.12019 +595.6 -3.43E-04 595.6 0.11967 +595.65 -3.45E-04 595.65 0.11915 +595.7 -3.47E-04 595.7 0.11855 +595.75 -3.50E-04 595.75 0.11805 +595.8 -3.52E-04 595.8 0.1176 +595.85 -3.53E-04 595.85 0.11707 +595.9 -3.54E-04 595.9 0.11651 +595.95 -3.55E-04 595.95 0.11615 +596 -3.56E-04 596 0.11562 +596.05 -3.57E-04 596.05 0.11491 +596.1 -3.58E-04 596.1 0.11467 +596.15 -3.59E-04 596.15 0.11435 +596.2 -3.60E-04 596.2 0.11383 +596.25 -3.61E-04 596.25 0.1133 +596.3 -3.63E-04 596.3 0.11303 +596.35 -3.64E-04 596.35 0.11257 +596.4 -3.65E-04 596.4 0.11212 +596.45 -3.68E-04 596.45 0.11185 +596.5 -3.75E-04 596.5 0.11143 +596.55 -3.82E-04 596.55 0.11097 +596.6 -3.88E-04 596.6 0.11065 +596.65 -3.95E-04 596.65 0.11041 +596.7 -4.02E-04 596.7 0.10999 +596.75 -4.09E-04 596.75 0.10963 +596.8 -4.16E-04 596.8 0.10938 +596.85 -4.23E-04 596.85 0.10916 +596.9 -4.30E-04 596.9 0.10862 +596.95 -4.36E-04 596.95 0.10841 +597 -4.43E-04 597 0.10808 +597.05 -4.50E-04 597.05 0.10773 +597.1 -4.50E-04 597.1 0.10745 +597.15 -4.48E-04 597.15 0.10717 +597.2 -4.45E-04 597.2 0.10688 +597.25 -4.43E-04 597.25 0.1067 +597.3 -4.40E-04 597.3 0.10641 +597.35 -4.38E-04 597.35 0.10616 +597.4 -4.36E-04 597.4 0.10598 +597.45 -4.33E-04 597.45 0.10568 +597.5 -4.31E-04 597.5 0.10553 +597.55 -4.28E-04 597.55 0.10519 +597.6 -4.26E-04 597.6 0.10498 +597.65 -4.24E-04 597.65 0.10481 +597.7 -4.22E-04 597.7 0.10444 +597.75 -4.27E-04 597.75 0.10427 +597.8 -4.31E-04 597.8 0.10406 +597.85 -4.36E-04 597.85 0.10395 +597.9 -4.40E-04 597.9 0.10368 +597.95 -4.45E-04 597.95 0.10351 +598 -4.49E-04 598 0.10342 +598.05 -4.54E-04 598.05 0.10335 +598.1 -4.58E-04 598.1 0.10346 +598.15 -4.63E-04 598.15 0.10368 +598.2 -4.67E-04 598.2 0.10438 +598.25 -4.72E-04 598.25 0.10579 +598.3 -4.76E-04 598.3 0.10697 +598.35 -4.80E-04 598.35 0.10899 +598.4 -4.84E-04 598.4 0.11174 +598.45 -4.87E-04 598.45 0.11378 +598.5 -4.90E-04 598.5 0.11542 +598.55 -4.94E-04 598.55 0.11813 +598.6 -4.97E-04 598.6 0.12 +598.65 -5.00E-04 598.65 0.12076 +598.7 -5.04E-04 598.7 0.12157 +598.75 -5.07E-04 598.75 0.1221 +598.8 -5.10E-04 598.8 0.12193 +598.85 -5.14E-04 598.85 0.12176 +598.9 -5.17E-04 598.9 0.12108 +598.95 -5.20E-04 598.95 0.12057 +599 -5.21E-04 599 0.12014 +599.05 -5.20E-04 599.05 0.11944 +599.1 -5.20E-04 599.1 0.11885 +599.15 -5.20E-04 599.15 0.11852 +599.2 -5.20E-04 599.2 0.11789 +599.25 -5.20E-04 599.25 0.11727 +599.3 -5.20E-04 599.3 0.11678 +599.35 -5.20E-04 599.35 0.11644 +599.4 -5.20E-04 599.4 0.1158 +599.45 -5.20E-04 599.45 0.11534 +599.5 -5.20E-04 599.5 0.11497 +599.55 -5.19E-04 599.55 0.11446 +599.6 -5.19E-04 599.6 0.11397 +599.65 -5.19E-04 599.65 0.11358 +599.7 -5.19E-04 599.7 0.11313 +599.75 -5.19E-04 599.75 0.11263 +599.8 -5.19E-04 599.8 0.11222 +599.85 -5.19E-04 599.85 0.11205 +599.9 -5.19E-04 599.9 0.11151 +599.95 -5.19E-04 599.95 0.11113 +600 -5.18E-04 600 0.11077 +600.05 -5.18E-04 600.05 0.11034 +600.1 -5.18E-04 600.1 0.11001 +600.15 -5.18E-04 600.15 0.10981 +600.2 -5.18E-04 600.2 0.10934 +600.25 -5.20E-04 600.25 0.10898 +600.3 -5.23E-04 600.3 0.10865 +600.35 -5.27E-04 600.35 0.10826 +600.4 -5.30E-04 600.4 0.10797 +600.45 -5.33E-04 600.45 0.10769 +600.5 -5.37E-04 600.5 0.10743 +600.55 -5.40E-04 600.55 0.10718 +600.6 -5.43E-04 600.6 0.1068 +600.65 -5.46E-04 600.65 0.10663 +600.7 -5.50E-04 600.7 0.10636 +600.75 -5.53E-04 600.75 0.10603 +600.8 -5.56E-04 600.8 0.10578 +600.85 -5.60E-04 600.85 0.10565 +600.9 -5.61E-04 600.9 0.10533 +600.95 -5.62E-04 600.95 0.10502 +601 -5.63E-04 601 0.10483 +601.05 -5.64E-04 601.05 0.10449 +601.1 -5.65E-04 601.1 0.10436 +601.15 -5.66E-04 601.15 0.10416 +601.2 -5.67E-04 601.2 0.10399 +601.25 -5.68E-04 601.25 0.10377 +601.3 -5.69E-04 601.3 0.10349 +601.35 -5.70E-04 601.35 0.10339 +601.4 -5.71E-04 601.4 0.10319 +601.45 -5.72E-04 601.45 0.10296 +601.5 -5.73E-04 601.5 0.1029 +601.55 -5.74E-04 601.55 0.10264 +601.6 -5.75E-04 601.6 0.10247 +601.65 -5.76E-04 601.65 0.10234 +601.7 -5.77E-04 601.7 0.10214 +601.75 -5.78E-04 601.75 0.10196 +601.8 -5.79E-04 601.8 0.10187 +601.85 -5.80E-04 601.85 0.10179 +601.9 -5.81E-04 601.9 0.10185 +601.95 -5.82E-04 601.95 0.10224 +602 -5.83E-04 602 0.10264 +602.05 -5.84E-04 602.05 0.10345 +602.1 -5.85E-04 602.1 0.10496 +602.15 -5.86E-04 602.15 0.10633 +602.2 -5.87E-04 602.2 0.10749 +602.25 -5.88E-04 602.25 0.10999 +602.3 -5.89E-04 602.3 0.11224 +602.35 -5.90E-04 602.35 0.11353 +602.4 -5.91E-04 602.4 0.1151 +602.45 -5.92E-04 602.45 0.11644 +602.5 -5.93E-04 602.5 0.11696 +602.55 -5.94E-04 602.55 0.11723 +602.6 -5.95E-04 602.6 0.11735 +602.65 -5.96E-04 602.65 0.11721 +602.7 -5.97E-04 602.7 0.11689 +602.75 -5.99E-04 602.75 0.11654 +602.8 -6.02E-04 602.8 0.11612 +602.85 -6.05E-04 602.85 0.11582 +602.9 -6.09E-04 602.9 0.11539 +602.95 -6.12E-04 602.95 0.1148 +603 -6.15E-04 603 0.11451 +603.05 -6.18E-04 603.05 0.11405 +603.1 -6.22E-04 603.1 0.11357 +603.15 -6.25E-04 603.15 0.11323 +603.2 -6.28E-04 603.2 0.11294 +603.25 -6.31E-04 603.25 0.11247 +603.3 -6.35E-04 603.3 0.11206 +603.35 -6.38E-04 603.35 0.11163 +603.4 -6.40E-04 603.4 0.11131 +603.45 -6.41E-04 603.45 0.11084 +603.5 -6.42E-04 603.5 0.11056 +603.55 -6.43E-04 603.55 0.11026 +603.6 -6.44E-04 603.6 0.10973 +603.65 -6.45E-04 603.65 0.10938 +603.7 -6.46E-04 603.7 0.1091 +603.75 -6.47E-04 603.75 0.10879 +603.8 -6.48E-04 603.8 0.10835 +603.85 -6.49E-04 603.85 0.10806 +603.9 -6.50E-04 603.9 0.1078 +603.95 -6.51E-04 603.95 0.10742 +604 -6.52E-04 604 0.10717 +604.05 -6.54E-04 604.05 0.10694 +604.1 -6.56E-04 604.1 0.1066 +604.15 -6.58E-04 604.15 0.10633 +604.2 -6.60E-04 604.2 0.10617 +604.25 -6.62E-04 604.25 0.10585 +604.3 -6.64E-04 604.3 0.10561 +604.35 -6.66E-04 604.35 0.10529 +604.4 -6.69E-04 604.4 0.10516 +604.45 -6.71E-04 604.45 0.10486 +604.5 -6.73E-04 604.5 0.10462 +604.55 -6.75E-04 604.55 0.10454 +604.6 -6.77E-04 604.6 0.10421 +604.65 -6.79E-04 604.65 0.10399 +604.7 -6.83E-04 604.7 0.10383 +604.75 -6.86E-04 604.75 0.10357 +604.8 -6.89E-04 604.8 0.10336 +604.85 -6.92E-04 604.85 0.10312 +604.9 -6.96E-04 604.9 0.10308 +604.95 -6.99E-04 604.95 0.10283 +605 -7.02E-04 605 0.10261 +605.05 -7.05E-04 605.05 0.10252 +605.1 -7.08E-04 605.1 0.10217 +605.15 -7.12E-04 605.15 0.10213 +605.2 -7.15E-04 605.2 0.10203 +605.25 -7.18E-04 605.25 0.1019 +605.3 -7.21E-04 605.3 0.10166 +605.35 -7.23E-04 605.35 0.10146 +605.4 -7.25E-04 605.4 0.10136 +605.45 -7.27E-04 605.45 0.10128 +605.5 -7.29E-04 605.5 0.10116 +605.55 -7.31E-04 605.55 0.10103 +605.6 -7.33E-04 605.6 0.1009 +605.65 -7.35E-04 605.65 0.10068 +605.7 -7.37E-04 605.7 0.10063 +605.75 -7.39E-04 605.75 0.10063 +605.8 -7.42E-04 605.8 0.10075 +605.85 -7.44E-04 605.85 0.10081 +605.9 -7.46E-04 605.9 0.1011 +605.95 -7.46E-04 605.95 0.10201 +606 -7.45E-04 606 0.10307 +606.05 -7.45E-04 606.05 0.10397 +606.1 -7.45E-04 606.1 0.10533 +606.15 -7.45E-04 606.15 0.10708 +606.2 -7.45E-04 606.2 0.10841 +606.25 -7.45E-04 606.25 0.10952 +606.3 -7.45E-04 606.3 0.11093 +606.35 -7.44E-04 606.35 0.11188 +606.4 -7.44E-04 606.4 0.11243 +606.45 -7.44E-04 606.45 0.1129 +606.5 -7.44E-04 606.5 0.11314 +606.55 -7.45E-04 606.55 0.11323 +606.6 -7.48E-04 606.6 0.11314 +606.65 -7.51E-04 606.65 0.11298 +606.7 -7.55E-04 606.7 0.11294 +606.75 -7.58E-04 606.75 0.1126 +606.8 -7.61E-04 606.8 0.11229 +606.85 -7.64E-04 606.85 0.11194 +606.9 -7.67E-04 606.9 0.11178 +606.95 -7.71E-04 606.95 0.11138 +607 -7.74E-04 607 0.11069 +607.05 -7.77E-04 607.05 0.11053 +607.1 -7.80E-04 607.1 0.11015 +607.15 -7.83E-04 607.15 0.10969 +607.2 -7.86E-04 607.2 0.10949 +607.25 -7.90E-04 607.25 0.10919 +607.3 -7.93E-04 607.3 0.10881 +607.35 -7.96E-04 607.35 0.10843 +607.4 -7.99E-04 607.4 0.10826 +607.45 -8.02E-04 607.45 0.10784 +607.5 -8.05E-04 607.5 0.10741 +607.55 -8.09E-04 607.55 0.10725 +607.6 -8.12E-04 607.6 0.10706 +607.65 -8.15E-04 607.65 0.10671 +607.7 -8.18E-04 607.7 0.10635 +607.75 -8.21E-04 607.75 0.10626 +607.8 -8.24E-04 607.8 0.10585 +607.85 -8.21E-04 607.85 0.10555 +607.9 -8.19E-04 607.9 0.10527 +607.95 -8.16E-04 607.95 0.10503 +608 -8.14E-04 608 0.10479 +608.05 -8.12E-04 608.05 0.10466 +608.1 -8.09E-04 608.1 0.10447 +608.15 -8.07E-04 608.15 0.10416 +608.2 -8.05E-04 608.2 0.10395 +608.25 -8.02E-04 608.25 0.10384 +608.3 -8.00E-04 608.3 0.10358 +608.35 -7.98E-04 608.35 0.10327 +608.4 -7.95E-04 608.4 0.10309 +608.45 -7.95E-04 608.45 0.10294 +608.5 -7.97E-04 608.5 0.10282 +608.55 -7.99E-04 608.55 0.10265 +608.6 -8.01E-04 608.6 0.10249 +608.65 -8.03E-04 608.65 0.10223 +608.7 -8.05E-04 608.7 0.10204 +608.75 -8.07E-04 608.75 0.10191 +608.8 -8.10E-04 608.8 0.10176 +608.85 -8.12E-04 608.85 0.10156 +608.9 -8.14E-04 608.9 0.10147 +608.95 -8.16E-04 608.95 0.10128 +609 -8.18E-04 609 0.10105 +609.05 -8.20E-04 609.05 0.10088 +609.1 -8.21E-04 609.1 0.10087 +609.15 -8.22E-04 609.15 0.1007 +609.2 -8.23E-04 609.2 0.10055 +609.25 -8.24E-04 609.25 0.10041 +609.3 -8.25E-04 609.3 0.10029 +609.35 -8.26E-04 609.35 0.10022 +609.4 -8.27E-04 609.4 0.10007 +609.45 -8.28E-04 609.45 0.1 +609.5 -8.28E-04 609.5 0.09983 +609.55 -8.29E-04 609.55 0.09979 +609.6 -8.30E-04 609.6 0.09968 +609.65 -8.31E-04 609.65 0.09961 +609.7 -8.33E-04 609.7 0.09964 +609.75 -8.36E-04 609.75 0.09978 +609.8 -8.39E-04 609.8 0.10017 +609.85 -8.42E-04 609.85 0.10066 +609.9 -8.45E-04 609.9 0.10125 +609.95 -8.48E-04 609.95 0.10182 +610 -8.52E-04 610 0.10309 +610.05 -8.55E-04 610.05 0.1042 +610.1 -8.58E-04 610.1 0.10506 +610.15 -8.61E-04 610.15 0.10633 +610.2 -8.64E-04 610.2 0.10744 +610.25 -8.67E-04 610.25 0.10806 +610.3 -8.70E-04 610.3 0.10872 +610.35 -8.73E-04 610.35 0.10928 +610.4 -8.75E-04 610.4 0.10956 +610.45 -8.77E-04 610.45 0.10961 +610.5 -8.79E-04 610.5 0.10956 +610.55 -8.81E-04 610.55 0.10955 +610.6 -8.83E-04 610.6 0.10943 +610.65 -8.85E-04 610.65 0.10925 +610.7 -8.87E-04 610.7 0.10906 +610.75 -8.89E-04 610.75 0.10888 +610.8 -8.91E-04 610.8 0.10861 +610.85 -8.93E-04 610.85 0.10835 +610.9 -8.95E-04 610.9 0.10815 +610.95 -8.97E-04 610.95 0.10797 +611 -8.98E-04 611 0.10761 +611.05 -8.99E-04 611.05 0.10725 +611.1 -9.00E-04 611.1 0.107 +611.15 -9.01E-04 611.15 0.1067 +611.2 -9.01E-04 611.2 0.1064 +611.25 -9.02E-04 611.25 0.10613 +611.3 -9.03E-04 611.3 0.10592 +611.35 -9.04E-04 611.35 0.10556 +611.4 -9.05E-04 611.4 0.10528 +611.45 -9.06E-04 611.45 0.10516 +611.5 -9.07E-04 611.5 0.10488 +611.55 -9.08E-04 611.55 0.10458 +611.6 -9.10E-04 611.6 0.10442 +611.65 -9.13E-04 611.65 0.10411 +611.7 -9.16E-04 611.7 0.10391 +611.75 -9.19E-04 611.75 0.1037 +611.8 -9.22E-04 611.8 0.10356 +611.85 -9.25E-04 611.85 0.10331 +611.9 -9.28E-04 611.9 0.10309 +611.95 -9.31E-04 611.95 0.10301 +612 -9.34E-04 612 0.10276 +612.05 -9.38E-04 612.05 0.10244 +612.1 -9.41E-04 612.1 0.10245 +612.15 -9.44E-04 612.15 0.10226 +612.2 -9.47E-04 612.2 0.10205 +612.25 -9.45E-04 612.25 0.10186 +612.3 -9.41E-04 612.3 0.10171 +612.35 -9.38E-04 612.35 0.10151 +612.4 -9.35E-04 612.4 0.10131 +612.45 -9.31E-04 612.45 0.10127 +612.5 -9.28E-04 612.5 0.10105 +612.55 -9.24E-04 612.55 0.10089 +612.6 -9.21E-04 612.6 0.10073 +612.65 -9.17E-04 612.65 0.10059 +612.7 -9.14E-04 612.7 0.10048 +612.75 -9.10E-04 612.75 0.1003 +612.8 -9.07E-04 612.8 0.10028 +612.85 -9.05E-04 612.85 0.10016 +612.9 -9.08E-04 612.9 0.09996 +612.95 -9.11E-04 612.95 0.09992 +613 -9.14E-04 613 0.0998 +613.05 -9.17E-04 613.05 0.0997 +613.1 -9.20E-04 613.1 0.09955 +613.15 -9.23E-04 613.15 0.09952 +613.2 -9.26E-04 613.2 0.09931 +613.25 -9.29E-04 613.25 0.09924 +613.3 -9.32E-04 613.3 0.09916 +613.35 -9.36E-04 613.35 0.0991 +613.4 -9.39E-04 613.4 0.09893 +613.45 -9.42E-04 613.45 0.0989 +613.5 -9.43E-04 613.5 0.09883 +613.55 -9.43E-04 613.55 0.09882 +613.6 -9.43E-04 613.6 0.09881 +613.65 -9.43E-04 613.65 0.09887 +613.7 -9.42E-04 613.7 0.09908 +613.75 -9.42E-04 613.75 0.09945 +613.8 -9.42E-04 613.8 0.09968 +613.85 -9.42E-04 613.85 0.10029 +613.9 -9.42E-04 613.9 0.10105 +613.95 -9.42E-04 613.95 0.1016 +614 -9.41E-04 614 0.10221 +614.05 -9.41E-04 614.05 0.10316 +614.1 -9.41E-04 614.1 0.10385 +614.15 -9.44E-04 614.15 0.10419 +614.2 -9.47E-04 614.2 0.10489 +614.25 -9.50E-04 614.25 0.10535 +614.3 -9.53E-04 614.3 0.10555 +614.35 -9.56E-04 614.35 0.10607 +614.4 -9.59E-04 614.4 0.10634 +614.45 -9.62E-04 614.45 0.10656 +614.5 -9.65E-04 614.5 0.10659 +614.55 -9.68E-04 614.55 0.10674 +614.6 -9.71E-04 614.6 0.10678 +614.65 -9.74E-04 614.65 0.10657 +614.7 -9.78E-04 614.7 0.10664 +614.75 -9.81E-04 614.75 0.10625 +614.8 -9.85E-04 614.8 0.10611 +614.85 -9.89E-04 614.85 0.10599 +614.9 -9.93E-04 614.9 0.10565 +614.95 -9.97E-04 614.95 0.10561 +615 -0.001 615 0.10537 +615.05 -0.00101 615.05 0.10518 +615.1 -0.00101 615.1 0.105 +615.15 -0.00101 615.15 0.1049 +615.2 -0.00102 615.2 0.10461 +615.25 -0.00102 615.25 0.10441 +615.3 -0.00103 615.3 0.10425 +615.35 -0.00103 615.35 0.10406 +615.4 -0.00103 615.4 0.10373 +615.45 -0.00103 615.45 0.10356 +615.5 -0.00103 615.5 0.10348 +615.55 -0.00104 615.55 0.1032 +615.6 -0.00104 615.6 0.10304 +615.65 -0.00104 615.65 0.10288 +615.7 -0.00104 615.7 0.10262 +615.75 -0.00104 615.75 0.10246 +615.8 -0.00104 615.8 0.10227 +615.85 -0.00104 615.85 0.10216 +615.9 -0.00104 615.9 0.10191 +615.95 -0.00104 615.95 0.10187 +616 -0.00104 616 0.10178 +616.05 -0.00104 616.05 0.10144 +616.1 -0.00104 616.1 0.10135 +616.15 -0.00104 616.15 0.10131 +616.2 -0.00104 616.2 0.10106 +616.25 -0.00104 616.25 0.10083 +616.3 -0.00104 616.3 0.10075 +616.35 -0.00104 616.35 0.1007 +616.4 -0.00104 616.4 0.10052 +616.45 -0.00104 616.45 0.10044 +616.5 -0.00104 616.5 0.10028 +616.55 -0.00104 616.55 0.10014 +616.6 -0.00104 616.6 0.10002 +616.65 -0.00104 616.65 0.09996 +616.7 -0.00104 616.7 0.09983 +616.75 -0.00104 616.75 0.09973 +616.8 -0.00104 616.8 0.09962 +616.85 -0.00104 616.85 0.09948 +616.9 -0.00105 616.9 0.0994 +616.95 -0.00105 616.95 0.09935 +617 -0.00105 617 0.09923 +617.05 -0.00105 617.05 0.09913 +617.1 -0.00105 617.1 0.09904 +617.15 -0.00105 617.15 0.09895 +617.2 -0.00105 617.2 0.09886 +617.25 -0.00105 617.25 0.09878 +617.3 -0.00105 617.3 0.09866 +617.35 -0.00106 617.35 0.09867 +617.4 -0.00106 617.4 0.09861 +617.45 -0.00106 617.45 0.09846 +617.5 -0.00106 617.5 0.09844 +617.55 -0.00106 617.55 0.09828 +617.6 -0.00107 617.6 0.09829 +617.65 -0.00107 617.65 0.09827 +617.7 -0.00107 617.7 0.09824 +617.75 -0.00107 617.75 0.09823 +617.8 -0.00107 617.8 0.09821 +617.85 -0.00108 617.85 0.0983 +617.9 -0.00108 617.9 0.09855 +617.95 -0.00108 617.95 0.09868 +618 -0.00108 618 0.09872 +618.05 -0.00108 618.05 0.09912 +618.1 -0.00108 618.1 0.09971 +618.15 -0.00109 618.15 0.0999 +618.2 -0.00109 618.2 0.10038 +618.25 -0.00109 618.25 0.1011 +618.3 -0.00109 618.3 0.10143 +618.35 -0.00109 618.35 0.10171 +618.4 -0.0011 618.4 0.1026 +618.45 -0.0011 618.45 0.10293 +618.5 -0.0011 618.5 0.10316 +618.55 -0.0011 618.55 0.10331 +618.6 -0.0011 618.6 0.10355 +618.65 -0.00111 618.65 0.10368 +618.7 -0.00111 618.7 0.10364 +618.75 -0.00111 618.75 0.10375 +618.8 -0.00111 618.8 0.1038 +618.85 -0.00111 618.85 0.10385 +618.9 -0.00112 618.9 0.10395 +618.95 -0.00112 618.95 0.10413 +619 -0.00112 619 0.10411 +619.05 -0.00112 619.05 0.10408 +619.1 -0.00112 619.1 0.10404 +619.15 -0.00113 619.15 0.10395 +619.2 -0.00113 619.2 0.10391 +619.25 -0.00113 619.25 0.10365 +619.3 -0.00113 619.3 0.10345 +619.35 -0.00113 619.35 0.10331 +619.4 -0.00112 619.4 0.10312 +619.45 -0.00112 619.45 0.1029 +619.5 -0.00112 619.5 0.10278 +619.55 -0.00112 619.55 0.10272 +619.6 -0.00112 619.6 0.10246 +619.65 -0.00112 619.65 0.10225 +619.7 -0.00112 619.7 0.1022 +619.75 -0.00112 619.75 0.10204 +619.8 -0.00113 619.8 0.10183 +619.85 -0.00113 619.85 0.10168 +619.9 -0.00114 619.9 0.1016 +619.95 -0.00114 619.95 0.10144 +620 -0.00115 620 0.10147 diff --git a/lessons/exercises/exercise_2/ex_2.ipynb b/lessons/exercises/exercise_2/ex_2.ipynb new file mode 100644 index 0000000..cc55da8 --- /dev/null +++ b/lessons/exercises/exercise_2/ex_2.ipynb @@ -0,0 +1,134 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Root mean square deviation\n", + "\n", + "It is often useful to quantify the geometrical similarity between two structures. For instance, when simulating a solid at finite temperature, you may want to give a number to the difference between the sample at equilibrium and the sample undergoing vibration.\n", + "\n", + "A common measure of geometrical similarity is the **Root-Mean-Square Deviation (RMSD)**. The formula for the RMSD between two structures $A$ and $B$ of $N$ atoms, each is:\n", + "$$\n", + "RMSD = \\sqrt{\\frac{\\sum_i^N (x_{A,i} - x_{B,i})^2 + (y_{A,i} - y_{B,i})^2 + (z_{A,i} - z_{B,i})^2}{N}}\n", + "$$\n", + "Where $x_{A,i}$ is the $x$ coordinate of atom $i$ in molecule $A$, and so on.\n", + "\n", + "# Learning Outcomes\n", + " Loading files with different formatting\n", + " Analysing molecular structures\n", + " Plotting the result of Python calculations\n", + "\n", + "# File format\n", + "\n", + "In Computational Chemistry, structures are often stored in so-called `.xyz` file formats. A `.xyz` file for water looks like this:\n", + "```\n", + "3\n", + "water\n", + "O 0.000 0.000 0.000\n", + "H 0.000 0.762 -0.599\n", + "H 0.000 -0.762 -0.599\n", + "```\n", + "\n", + "- Line 1 states how many atoms are in the file.\n", + "- Line 2 is a free line where the user can write whatever they want.\n", + "- Lines 3+ state the elements and Cartesian coordinates of each atom, separated by white spaces.\n", + "\n", + "You can visualise the atoms inside an `.xyz` file by using programs such as Avogadro or VESTA, or by using an [online viewer](http://calistry.org/calculate/xyzviewer).\n", + "\n", + "To write an `.xyz` file, simply write the contents in a text editor like Spyder, VSCode, or notepad, and save the file with the name ending in `.xyz`.\n", + "\n", + "# Exercise\n", + "\n", + "## Part 1: Water\n", + "\n", + "Here is a different water molecule, which has had its geometry tampered with:\n", + "```\n", + "3\n", + "water\n", + "O 1.000 0.000 0.000\n", + "H 1.000 0.762 -0.599\n", + "H 0.000 -0.762 -0.599\n", + "```\n", + "**By hand** work out the RMSD between these two structures is with pen and paper. This will let us check the code is correct when written\n", + "\n", + "Put the two structures into .xyz files.\n", + "\n", + "Write a script that will read in the structures from the two xyz files and outputs the RMSD\n", + "**Hint:** Check Tutorial 2 and Project 1 for more on loading a file. " + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Part 2: Bigger system\n", + "\n", + "Let's test out your method on a larger system!\n", + "\n", + "Find the files [project_file_1.xyz](project_file_1.xyz) and [project_file_2.xyz](project_file_2.xyz) and calculate their RMSD.\n" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Part 3: Trajectory\n", + "\n", + "When simulating the movement of molecules, their coordinates at each time step are often written as a _trajectory_ in one large `.xyz` file where the geometries follow each other in order, like this:\n", + "```\n", + "3\n", + "water step 1\n", + "O 0.000 0.000 0.000\n", + "H 0.000 0.762 -0.599\n", + "H 0.000 -0.762 -0.599\n", + "3\n", + "water step 2\n", + "O 0.025 0.038 -0.041\n", + "H 0.020 0.764 -0.611\n", + "H -0.010 -0.760 -0.583\n", + "3\n", + "water step 3\n", + "O 0.016 0.024 -0.051\n", + "H 0.020 0.764 -0.623\n", + "H -0.002 -0.771 -0.600\n", + "```\n", + "\n", + "Find the [trajectory.xyz](trajectory.xyz) file. Calculate the RMSD of the geometry of every step with respect to step 1. Plot the evolution of the RMSD.\n", + "**Hint:** Look at the structure of the xyz trajectory file. What is the difference between each structure?\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "vscode": { + "languageId": "plaintext" + } + }, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.9.18" + } + }, + "nbformat": 4, + "nbformat_minor": 4 +} diff --git a/lessons/exercises/exercise_2/project_file_1.xyz b/lessons/exercises/exercise_2/project_file_1.xyz new file mode 100644 index 0000000..d6ab020 --- /dev/null +++ b/lessons/exercises/exercise_2/project_file_1.xyz @@ -0,0 +1,634 @@ + 632 +from https://github.com/jrossyra/xyztraj + O 11.6999995000 10.9000005000 10.0099995000 + C 12.9699995000 10.3400015000 10.0799995000 + H 13.3099995000 10.5100005000 11.1199995000 + C 10.7399995000 10.0100005000 10.5600005000 + H 10.8299985000 10.0600005000 11.6699995000 + H 10.7100005000 8.2800005000 9.2199995000 + C 11.2699995000 8.5900005000 10.1199995000 + O 10.9700005000 7.5600005000 11.1099995000 + H 10.1199995000 7.2200005000 10.8400005000 + C 7.2799995000 10.4100005000 9.4099995000 + N 7.7099995000 11.7400005000 9.3599995000 + C 9.0199995000 11.6800005000 9.7199995000 + H 9.6099995000 12.5699995000 9.9099985000 + N 9.4299995000 10.3700005000 9.9899995000 + N 5.9399995000 8.5100005000 9.4599995000 + C 7.0799985000 7.7100005000 9.8399995000 + H 6.9699995000 6.6300005000 9.8899995000 + N 8.2799995000 8.2400005000 10.0699995000 + C 8.3499995000 9.5500005000 9.8299995000 + C 6.0099995000 9.8400005000 9.1599995000 + N 4.9499995000 10.5500005000 8.8599995000 + H 4.1299995000 10.0400015000 9.1099995000 + H 4.9799995000 11.5500005000 8.7899995000 + H 12.8499995000 8.6100005000 8.7200005000 + C 12.7499995000 8.8300005000 9.7899995000 + O 13.6899995000 8.0100005000 10.5299995000 + H 13.4000005000 7.7100005000 11.3899995000 + C 13.8699995000 11.1099995000 9.0299995000 + H 14.9199995000 10.8400005000 9.2599995000 + H 13.6399995000 12.1900005000 9.1599995000 + O 13.8000005000 10.6400005000 7.6599995000 + H 14.6199995000 10.8700005000 7.2099995000 + O 15.6400005000 16.5699995000 15.2199995000 + H 14.9399995000 17.0300005000 15.6799995000 + H 16.0299995000 17.2399995000 14.6599995000 + O 2.3699995000 14.9400005000 12.4599995000 + H 2.8999995000 15.6999995000 12.7099995000 + H 1.4799995000 15.1700005000 12.7099995000 + O 9.4899995000 4.6500005000 3.4199995000 + H 10.1699995000 3.9800005000 3.5299995000 + H 8.6599995000 4.1600005000 3.4999995000 + O 15.6299995000 13.8600005000 14.6799995000 + H 16.4299995000 13.3900005000 14.4699995000 + H 15.9099985000 14.7600005000 14.8299985000 + O 0.7599995000 12.1500005000 4.4099995000 + H 0.1999995000 11.6600005000 5.0199995000 + H 1.1799995000 11.4800005000 3.8899995000 + O 0.6899995000 5.5200005000 4.3499995000 + H -0.1600005000 5.4600005000 3.8999995000 + H 1.2499995000 4.9000005000 3.8799995000 + O 6.8299995000 16.4500005000 15.1099995000 + H 6.4899995000 16.2500005000 14.2399985000 + H 6.0499995000 16.4800015000 15.6599995000 + O 17.8399995000 4.1700005000 17.7200005000 + H 17.1300005000 4.4300005000 18.3100005000 + H 18.2400005000 4.9900005000 17.4399995000 + O 1.6299995000 5.6000005000 0.2399995000 + H 1.0299995000 6.3300005000 0.1199995000 + H 2.0999995000 5.7900005000 1.0499995000 + O 17.4099985000 6.3100005000 11.9799995000 + H 18.1099995000 6.9200005000 11.8199985000 + H 17.8499995000 5.4800005000 12.1999985000 + O 11.1899995000 6.9600005000 4.8299995000 + H 10.9899995000 6.5200005000 3.9999995000 + H 11.8199985000 7.6400005000 4.5799995000 + O 2.9899995000 9.6900005000 0.2699995000 + H 3.4399995000 8.9800005000 -0.1800005000 + H 2.1299995000 9.7300005000 -0.1400005000 + O 18.8599995000 2.0300005000 0.7699995000 + H 18.2400005000 1.9200005000 1.4899995000 + H 18.3399995000 2.4000005000 0.0499995000 + O 13.7699995000 18.8000015000 7.7999995000 + H 13.5299985000 18.7500005000 8.7200005000 + H 13.1499985000 18.2200015000 7.3499995000 + O 8.6299995000 15.2300005000 17.9299995000 + H 8.3099995000 15.2500005000 17.0299995000 + H 8.2299995000 16.0000015000 18.3399995000 + O 14.3599995000 13.0900005000 12.2899995000 + H 15.0399995000 13.1800005000 11.6199995000 + H 14.7499995000 13.5100005000 13.0600005000 + O 14.1599995000 6.1100005000 3.4499995000 + H 13.7399985000 5.5500005000 4.0999995000 + H 13.8000005000 5.8400005000 2.6099995000 + O 4.9599995000 15.5200005000 0.4199995000 + H 4.8099995000 14.6400005000 0.7799995000 + H 5.4699995000 15.9600005000 1.1099995000 + O 5.5899995000 10.3700005000 15.9399995000 + H 4.6499995000 10.3000005000 15.8299985000 + H 5.6999995000 11.0599995000 16.5999995000 + O 10.3100005000 14.0500005000 2.1999995000 + H 11.1099995000 14.4400005000 1.8699995000 + H 10.1799995000 13.2600005000 1.6699995000 + O 4.0799995000 7.9100005000 17.7200005000 + H 4.9999995000 7.7500005000 17.5299995000 + H 3.6799995000 7.0400005000 17.7499985000 + O 18.4299995000 14.9800005000 0.3199995000 + H 18.5399995000 14.5800005000 -0.5500005000 + H 19.2499995000 14.8300005000 0.7799995000 + O 11.3999995000 9.6599995000 6.7599995000 + H 11.7899995000 8.9400005000 6.2499995000 + H 12.1500005000 10.0600005000 7.1999995000 + O 7.6399995000 3.0400005000 16.0700005000 + H 7.8499995000 2.2000005000 15.6699995000 + H 6.7100005000 2.9800005000 16.2699995000 + O 6.3799995000 16.5300005000 12.4099985000 + H 5.9199995000 15.8100005000 11.9699995000 + H 7.0599995000 16.7999995000 11.7799995000 + O 2.0699995000 3.7500005000 2.6899995000 + H 1.5899995000 4.0500005000 1.9199995000 + H 1.8799995000 2.8200005000 2.7499995000 + O 6.2799995000 15.8900005000 5.7299995000 + H 5.8099995000 15.9000005000 6.5599995000 + H 7.1999995000 15.9800015000 5.9799995000 + O 2.1499995000 0.6900005000 2.1199995000 + H 2.0599995000 -0.2499995000 2.2999995000 + H 1.2499995000 1.0100005000 2.0999995000 + O 16.1899995000 11.4900005000 2.4999995000 + H 15.9599995000 11.2399995000 3.3899995000 + H 15.4499995000 11.1800005000 1.9599995000 + O 11.6599995000 13.9800005000 8.1099995000 + H 11.7899995000 13.2500015000 8.7200005000 + H 12.4499995000 13.9900005000 7.5799995000 + O 13.0499995000 8.9300005000 4.4899995000 + H 13.2599995000 9.8700005000 4.5099995000 + H 13.8999995000 8.5100005000 4.6899995000 + O 14.3299985000 16.2700005000 11.7799995000 + H 13.7399985000 16.9700015000 12.0599995000 + H 13.8000005000 15.4699995000 11.8499995000 + O 7.8399995000 17.4500005000 0.6299995000 + H 7.3499995000 18.2700005000 0.6599995000 + H 7.4999995000 16.9300005000 1.3699995000 + O 9.6799995000 7.2000005000 16.0700005000 + H 9.2699995000 6.6200005000 16.6999995000 + H 9.0799995000 7.9400005000 15.9899985000 + O 5.9099995000 13.0800005000 7.7399995000 + H 5.9899995000 14.0300005000 7.6099995000 + H 6.7499995000 12.8199995000 8.1199995000 + O 16.3699995000 5.3100005000 0.8399995000 + H 17.0099995000 5.2800005000 1.5599995000 + H 16.0399995000 6.2100005000 0.8599995000 + O 6.5299995000 12.5600015000 13.3799995000 + H 7.3799995000 12.8600005000 13.6899995000 + H 5.9499995000 13.3100005000 13.4899995000 + O 15.4499995000 7.6000005000 5.2399995000 + H 16.0599985000 7.0400005000 5.7199995000 + H 14.9199995000 6.9900005000 4.7199995000 + O 5.0199995000 10.6300005000 2.0999995000 + H 5.1299995000 9.8500005000 2.6499995000 + H 4.6099995000 10.3100005000 1.2999995000 + O 4.9899995000 17.3300005000 3.7399995000 + H 5.3799995000 16.8200015000 4.4499995000 + H 4.1499995000 17.6200005000 4.0899995000 + O 1.1399995000 17.0500015000 3.1099995000 + H 1.1799995000 16.5699995000 3.9399995000 + H 1.4499995000 16.4200005000 2.4599995000 + O 17.0299995000 10.4100005000 15.8799995000 + H 17.3799985000 10.5500005000 15.0099995000 + H 17.0499985000 9.4600005000 15.9999985000 + O 18.0799985000 7.7100005000 2.9499995000 + H 17.8399995000 7.6800005000 3.8699995000 + H 18.9999995000 7.4700005000 2.9399995000 + O 13.8399995000 13.3500005000 18.6099995000 + H 13.9699995000 13.4800015000 19.5500005000 + H 13.8299995000 12.4000005000 18.4999985000 + O 5.5199995000 15.8000015000 8.3000005000 + H 5.7999995000 15.2700005000 9.0500005000 + H 5.4099995000 16.6800005000 8.6599985000 + O 10.6099995000 5.9400005000 13.5599995000 + H 10.3699985000 6.4800005000 14.3199985000 + H 11.1399995000 6.5100005000 13.0199995000 + O 8.9199995000 0.3600005000 6.1799995000 + H 8.4399995000 -0.0699995000 5.4699995000 + H 9.7499995000 0.6200005000 5.7799995000 + O 5.3999995000 10.0500005000 13.1599995000 + H 5.7499995000 9.7600005000 14.0099995000 + H 5.7299995000 10.9400005000 13.0600005000 + O 12.0199995000 18.0300005000 2.9799995000 + H 11.3699995000 17.3999995000 3.2999995000 + H 12.4499995000 17.5699995000 2.2599995000 + O 11.4600005000 15.3900015000 18.5599985000 + H 11.9799995000 14.9600005000 17.8800005000 + H 10.5599995000 15.1399995000 18.3599995000 + O 7.4199995000 15.3600005000 2.0799995000 + H 8.2499995000 14.9099995000 1.9399995000 + H 6.8399995000 14.7000005000 2.4499995000 + O 16.3000005000 7.4200005000 9.3899995000 + H 15.5799985000 8.0000005000 9.6599995000 + H 16.5199995000 6.9200005000 10.1699995000 + O 7.2499995000 12.0800005000 2.0099995000 + H 7.2399995000 12.6100005000 2.8099995000 + H 6.5899995000 11.4000005000 2.1699995000 + O 1.0299995000 12.1900005000 8.1300005000 + H 0.8799995000 13.1000005000 7.8999995000 + H 1.9199995000 12.1700005000 8.4799995000 + O 3.5999995000 2.1700005000 11.8699985000 + H 4.3799995000 1.6800005000 12.1400005000 + H 2.8799995000 1.5500005000 11.9999985000 + O 3.0999995000 9.7399995000 15.8799995000 + H 2.7599995000 10.5400015000 16.2899995000 + H 3.2799995000 9.1499995000 16.6199995000 + O 12.9499995000 12.1200005000 3.6699995000 + H 12.0599995000 11.9099995000 3.4199995000 + H 13.2399995000 12.7800005000 3.0299995000 + O 17.2200005000 4.9700005000 3.3899995000 + H 17.3499995000 4.0500005000 3.6199995000 + H 16.3599995000 5.1900005000 3.7799995000 + O 4.9799995000 2.5500005000 17.4599995000 + H 5.3899995000 2.8100005000 18.3000005000 + H 4.0499995000 2.7500005000 17.5899995000 + O 5.1299995000 4.5500005000 2.9999995000 + H 5.1099995000 4.8200005000 3.9099995000 + H 4.2199995000 4.6300005000 2.6999995000 + O 11.6499995000 5.7400005000 2.0599995000 + H 11.7199995000 4.9200005000 1.5599995000 + H 10.7100005000 5.9600005000 2.0199995000 + O 12.1899995000 7.9800005000 15.7099995000 + H 11.3299995000 7.7800005000 16.0499985000 + H 12.7499995000 7.2900005000 16.0799985000 + O 1.9099995000 12.3800015000 16.9800005000 + H 1.5299995000 13.2600005000 17.0600005000 + H 2.8099995000 12.4899995000 17.3099985000 + O 6.3999995000 9.1100005000 4.1799995000 + H 6.6899995000 9.7800005000 4.7899995000 + H 6.4299995000 8.3000005000 4.6799995000 + O 12.3399995000 1.7100005000 16.8599995000 + H 12.5399995000 2.3800005000 16.2099995000 + H 12.0899995000 0.9400005000 16.3499995000 + O 15.8399995000 18.8300005000 1.0799995000 + H 15.6799995000 17.9200005000 0.8199995000 + H 15.3499995000 19.3500005000 0.4399995000 + O 7.9999995000 12.0000015000 5.4099995000 + H 8.8899995000 12.2000005000 5.1199995000 + H 8.0999995000 11.2000005000 5.9299995000 + O 9.2199995000 4.8700005000 17.6999995000 + H 9.5399995000 4.3700005000 18.4499995000 + H 8.6499995000 4.2600005000 17.2299985000 + O 11.3000005000 2.8800005000 3.8499995000 + H 11.2300005000 2.0500005000 4.3099995000 + H 11.9600005000 3.3700005000 4.3399995000 + O 18.6599985000 16.0700005000 6.9499995000 + H 17.7799995000 16.3800015000 6.6999995000 + H 18.8000005000 15.3100005000 6.3799995000 + O 14.6799995000 1.3800005000 18.2099995000 + H 15.3100005000 1.7200005000 17.5899995000 + H 13.8699995000 1.2600005000 17.6999995000 + O 16.6300005000 17.6600015000 5.6299995000 + H 16.2699995000 18.5200005000 5.8399995000 + H 17.0099995000 17.7500005000 4.7599995000 + O 8.2199995000 17.2500005000 10.5100005000 + H 8.3099995000 18.0200005000 9.9399995000 + H 8.9899995000 16.7199995000 10.3199995000 + O 17.6500005000 9.6400005000 10.8299985000 + H 18.5099995000 9.2100015000 10.9399995000 + H 17.6899995000 10.0100005000 9.9399995000 + O 13.9600005000 4.2600005000 0.4499995000 + H 14.8199995000 4.6600005000 0.4199995000 + H 14.0999995000 3.4000005000 0.8299995000 + O 2.9499995000 9.3300005000 5.1499995000 + H 3.3699995000 10.1600005000 5.3800005000 + H 2.7399995000 9.4200005000 4.2199995000 + O 8.4499995000 2.9300005000 6.9899995000 + H 8.0399995000 2.8700005000 7.8599995000 + H 7.8399995000 2.4700005000 6.4199995000 + O 11.1699995000 3.4000005000 0.2699995000 + H 11.5699985000 2.8700005000 0.9799995000 + H 11.3699995000 2.9200005000 -0.5200005000 + O 2.7799995000 7.8000005000 7.4099995000 + H 2.6499995000 8.2600005000 8.2299995000 + H 3.0799995000 8.4800005000 6.7999995000 + O 7.3299995000 18.2900015000 4.1099995000 + H 7.5799995000 18.6599995000 3.2599995000 + H 6.4099995000 18.0599995000 4.0199995000 + O 14.1300005000 10.6499995000 0.6099995000 + H 14.8399995000 10.1399995000 0.2399995000 + H 13.4700005000 10.0000005000 0.8599995000 + O 1.2099995000 7.7700005000 12.3399995000 + H 1.4399995000 7.0900005000 11.7199995000 + H 2.0499995000 8.1800005000 12.5699995000 + O 11.8299985000 11.5600005000 16.1099995000 + H 11.9600005000 10.6200005000 15.9899985000 + H 10.9899995000 11.6400015000 16.5399995000 + O 8.0899995000 5.5300005000 7.4599995000 + H 8.1799995000 4.6200005000 7.1999995000 + H 8.9399995000 5.9300005000 7.2499995000 + O 7.7299995000 0.4200005000 14.7499985000 + H 8.2899995000 0.0200005000 14.0799995000 + H 7.3299995000 -0.3299995000 15.1999995000 + O 12.9499995000 4.5500005000 5.5199995000 + H 13.1400005000 5.0800005000 6.2799995000 + H 13.3599995000 3.7000005000 5.6999995000 + O 4.0699995000 6.3200005000 4.8099995000 + H 4.8999995000 6.6000005000 5.1899995000 + H 3.4099995000 6.6600005000 5.4099995000 + O 17.9799985000 2.5400005000 4.1599995000 + H 18.6099995000 2.6900005000 4.8599995000 + H 17.3899985000 1.8700005000 4.4999995000 + O 17.0799985000 6.1600005000 7.1699995000 + H 16.8800005000 5.2500005000 7.3999995000 + H 16.6999995000 6.6700005000 7.8899995000 + O 16.8999985000 14.2400005000 2.5999995000 + H 17.0899995000 13.3000015000 2.6999995000 + H 17.2899995000 14.4600005000 1.7499995000 + O 13.4599995000 7.9000005000 13.4099995000 + H 13.8999995000 8.7400005000 13.4799995000 + H 12.9399995000 7.8500005000 14.2199995000 + O 2.0399995000 15.1000005000 1.5099995000 + H 2.5299995000 14.9800005000 0.6899995000 + H 2.5499995000 14.6200005000 2.1599995000 + O 16.2099985000 2.5200005000 16.2799995000 + H 16.8599995000 2.8300005000 16.9100005000 + H 16.1699995000 3.2100005000 15.6199985000 + O 17.4499995000 10.7600005000 13.2799995000 + H 17.7799995000 10.2800005000 12.5299985000 + H 17.4199995000 11.6700005000 12.9799995000 + O 10.0899995000 0.6300005000 12.1299995000 + H 9.9099995000 1.3700005000 12.7099995000 + H 9.5399995000 0.7800005000 11.3599995000 + O 2.5199995000 6.8700005000 2.4499995000 + H 2.6599995000 6.7700005000 3.3899995000 + H 2.9799995000 7.6900005000 2.2299995000 + O 8.6899995000 9.5900005000 6.4999995000 + H 8.8899995000 9.0200005000 5.7599995000 + H 9.4699995000 9.5500005000 7.0499995000 + O 2.9699995000 15.4200005000 6.9399995000 + H 3.7199995000 15.2900015000 7.5299995000 + H 2.6799995000 16.3199995000 7.1099995000 + O 15.6799995000 8.1100005000 0.8099995000 + H 14.9800005000 8.0800005000 1.4499995000 + H 16.4700005000 8.3200005000 1.3199995000 + O 3.4899995000 3.0400005000 5.4799995000 + H 2.9299995000 3.4700005000 6.1299995000 + H 2.9699995000 3.0500005000 4.6799995000 + O 7.0299995000 12.9600015000 18.4299995000 + H 7.3999995000 13.8400005000 18.4799985000 + H 7.1899995000 12.5600015000 19.2799995000 + O 2.5299995000 0.5900005000 18.3999985000 + H 2.5899995000 0.6600005000 19.3499995000 + H 2.4799995000 1.5000005000 18.0999995000 + O 16.1399985000 5.0200005000 15.0599995000 + H 16.7799995000 5.6200005000 15.4499995000 + H 15.2999995000 5.3300005000 15.3699995000 + O 0.2599995000 10.1200005000 17.7899995000 + H -0.0600005000 9.8300005000 16.9299995000 + H 0.5099995000 11.0400005000 17.6500005000 + O 10.9700005000 6.1500005000 7.5799995000 + H 11.8799995000 6.2400005000 7.8800005000 + H 11.0099995000 6.3700005000 6.6499995000 + O 11.0699995000 16.1100005000 14.7899995000 + H 11.5999995000 15.3800005000 14.4999985000 + H 11.3000005000 16.2300015000 15.7099995000 + O 1.1599995000 14.8000015000 4.8499995000 + H 1.0199995000 13.8500005000 4.8599995000 + H 1.8499995000 14.9500005000 5.4999995000 + O 8.9099995000 12.1100005000 16.4199995000 + H 8.9299995000 12.8500005000 15.8299985000 + H 8.3699985000 12.4000005000 17.1599985000 + O 18.4000005000 10.2600005000 1.2099995000 + H 18.6399985000 10.3500005000 0.2899995000 + H 17.8199985000 11.0100005000 1.3799995000 + O 4.4899995000 13.1200005000 17.1899995000 + H 5.3299995000 12.9300005000 17.6099995000 + H 4.7199995000 13.3400005000 16.2799995000 + O 4.5299995000 14.3600005000 14.6400005000 + H 3.7599995000 14.3900005000 14.0799995000 + H 4.4399995000 15.1200005000 15.2099995000 + O 10.3800005000 0.2900005000 0.4699995000 + H 10.0999995000 -0.6299995000 0.5499995000 + H 9.5999995000 0.8000005000 0.6799995000 + O 1.7699995000 9.7600005000 2.8799995000 + H 0.8499995000 9.5100005000 2.8699995000 + H 1.9799995000 9.9300005000 1.9599995000 + O 10.5999995000 12.2200005000 5.5499995000 + H 11.0399995000 12.7700005000 6.1899995000 + H 10.8599995000 11.3300005000 5.7699995000 + O 0.3899995000 2.7200005000 6.7399995000 + H 0.7299995000 2.2000005000 7.4699995000 + H 0.1699995000 3.5700005000 7.1299995000 + O 12.6899995000 5.2700005000 17.2099995000 + H 13.2599995000 4.9500005000 17.9199995000 + H 11.7999995000 5.0500005000 17.4899985000 + O 16.5500005000 0.0500005000 14.3499995000 + H 16.3199985000 0.7800005000 13.7699995000 + H 16.5299995000 0.4200005000 15.2199995000 + O 17.6199995000 6.8900005000 16.6799995000 + H 18.1400005000 7.1900005000 15.9299995000 + H 18.1400005000 7.1400005000 17.4599995000 + O 1.8899995000 18.6000005000 11.2799985000 + H 2.2599995000 18.1900005000 12.0599995000 + H 1.8999995000 17.9099995000 10.6300005000 + O 0.7299995000 8.6900005000 15.1399995000 + H 1.6199995000 9.0200005000 15.1999995000 + H 0.6099995000 8.5000005000 14.2199995000 + O 18.9000005000 7.6800005000 5.8499995000 + H 18.4099985000 7.0000005000 6.3199995000 + H 19.5600005000 7.2100005000 5.3499995000 + O 11.1699995000 3.0200005000 7.8999995000 + H 11.0599995000 3.9500005000 7.6899995000 + H 10.5099995000 2.5700005000 7.3799995000 + O 11.8999985000 17.6300015000 12.4899995000 + H 11.2399985000 18.3400005000 12.5299985000 + H 11.5899995000 16.9899995000 13.1499995000 + O 8.0399995000 2.8100005000 11.4899985000 + H 7.7499995000 3.3000005000 12.2599995000 + H 8.7199995000 3.3600005000 11.0899995000 + O 18.7599995000 10.2900015000 6.4499995000 + H 19.2799995000 10.8100005000 7.0599995000 + H 18.9700005000 9.3800005000 6.6699995000 + O 17.2399985000 11.9200015000 8.6399995000 + H 18.1799995000 11.8000005000 8.6799995000 + H 16.9900005000 11.6700005000 7.7499995000 + O 14.5599995000 1.8300005000 6.2399995000 + H 14.6299995000 1.3800005000 5.3999995000 + H 14.1499995000 1.1800005000 6.8199995000 + O 17.2599995000 12.2399995000 17.9299995000 + H 16.4299995000 12.1800005000 18.4299995000 + H 17.0600005000 11.8100005000 17.0899995000 + O 12.9199995000 8.4400005000 1.6999995000 + H 12.9199995000 8.6200005000 2.6399995000 + H 12.4599995000 7.6100005000 1.6199995000 + O 19.0299995000 4.4600005000 9.1999995000 + H 18.9600005000 3.5300005000 9.4099995000 + H 18.6999995000 4.9000005000 9.9899995000 + O 4.5799995000 16.3600005000 16.8199985000 + H 4.7099995000 16.1200005000 17.7399985000 + H 4.0999995000 17.1900005000 16.8499995000 + O 6.7799995000 1.2100005000 1.0099995000 + H 6.9299995000 2.1500005000 0.8999995000 + H 5.8299985000 1.1200005000 0.9899995000 + O 7.7299995000 6.0900005000 1.6599995000 + H 7.0499995000 6.3700005000 2.2699995000 + H 8.5199995000 6.0500005000 2.1999995000 + O 5.7299995000 0.6000005000 11.7499985000 + H 5.9299995000 -0.2899995000 11.4599995000 + H 6.5499995000 0.9200005000 12.1400005000 + O 13.8299995000 14.2600005000 2.2599995000 + H 13.5099995000 15.1399995000 2.4499995000 + H 14.7200005000 14.2400005000 2.5999995000 + O 9.5099995000 4.9000005000 9.8099995000 + H 8.7299995000 5.1000005000 9.2899995000 + H 10.2499995000 5.1600005000 9.2599995000 + O 6.4599995000 7.1800005000 5.9799995000 + H 6.9699995000 6.7200005000 6.6399995000 + H 5.9399995000 7.8100005000 6.4699995000 + O 3.3399995000 0.2000005000 5.5199995000 + H 3.3499995000 1.1500005000 5.3800005000 + H 2.4099995000 -0.0199995000 5.6199995000 + O 3.6799995000 17.1200005000 13.2999995000 + H 3.7699995000 17.9400005000 13.7899995000 + H 4.5399995000 16.9899995000 12.8899995000 + O 12.0599995000 2.7400005000 10.5399985000 + H 11.6599995000 2.5100005000 9.7099995000 + H 11.3399995000 2.8900005000 11.1299995000 + O 18.9999995000 15.8200005000 13.4799995000 + H 19.2199985000 16.6200005000 13.9399995000 + H 18.4399995000 16.1100005000 12.7499995000 + O 6.6799995000 2.5900005000 9.0999995000 + H 6.8399995000 2.7100005000 10.0399995000 + H 5.7299995000 2.5000005000 9.0399995000 + O 13.5099995000 15.1399995000 16.5999995000 + H 13.7399985000 14.3700005000 17.1300005000 + H 14.0299995000 15.0500005000 15.7999995000 + O 10.8599995000 15.9099995000 4.1399995000 + H 10.0500005000 16.2399995000 4.5399995000 + H 10.5699985000 15.1899995000 3.5699995000 + O 10.0799995000 15.6900005000 9.4799995000 + H 10.6799995000 15.3199995000 8.8199995000 + H 10.2399985000 15.1700005000 10.2699995000 + O 0.8399995000 16.5500015000 9.4499995000 + H 0.5199995000 16.4900015000 8.5499995000 + H 0.0599995000 16.7100015000 9.9799985000 + O 16.3000005000 14.7700005000 5.4499995000 + H 16.6300005000 14.6000005000 4.5699995000 + H 16.0299995000 15.6900005000 5.4199995000 + O 0.2299995000 4.3100005000 12.1799995000 + H 1.1199995000 4.6400005000 12.0799985000 + H 0.3199995000 3.3600005000 12.1299995000 + O 6.7699995000 7.2300005000 17.9699985000 + H 7.2999995000 6.9500005000 18.7099995000 + H 7.2899995000 7.9100005000 17.5299995000 + O 6.4099995000 3.9700005000 0.7099995000 + H 7.1599995000 4.5200005000 0.4899995000 + H 6.1799995000 4.2300005000 1.5999995000 + O 15.6999985000 3.8000005000 7.9999985000 + H 15.3800005000 3.0000005000 7.5999995000 + H 15.3499995000 3.8000005000 8.8899995000 + O 11.6300005000 13.7000005000 11.2599995000 + H 11.3000005000 13.7000005000 12.1499985000 + H 12.3899995000 13.1000005000 11.2799985000 + O 17.8199985000 13.4099995000 12.5999995000 + H 17.8399995000 13.6900005000 11.6899995000 + H 18.1300005000 14.1700005000 13.0999995000 + O 13.7699995000 13.4200005000 6.0999995000 + H 13.4399995000 12.9600015000 5.3199995000 + H 14.6899995000 13.5900005000 5.8999995000 + O 5.9499995000 13.4899995000 4.2899995000 + H 5.9499995000 14.3300005000 4.7499995000 + H 6.5599995000 12.9400005000 4.7799995000 + O 2.1399995000 10.0299995000 10.4999985000 + H 1.9399995000 10.6599995000 11.1899995000 + H 2.4299995000 9.2500015000 10.9499985000 + O 2.4999995000 5.4400005000 11.0699995000 + H 3.3899995000 5.1300005000 11.2299985000 + H 2.3599995000 5.3300005000 10.1399995000 + O 1.7399995000 15.0600015000 17.5199995000 + H 2.6699995000 15.0900005000 17.2999985000 + H 1.4599995000 15.9700005000 17.5099995000 + O 17.8399995000 18.3600005000 3.2199995000 + H 18.6699995000 17.8999995000 3.1199995000 + H 17.4499995000 18.3700005000 2.3499995000 + O 12.9799995000 1.4600005000 1.6499995000 + H 13.3699995000 1.3300005000 0.7899995000 + H 12.2899995000 0.7800005000 1.7099995000 + O 13.2299995000 16.7999995000 1.0699995000 + H 12.6199995000 16.3899995000 0.4599995000 + H 14.0199995000 16.9499985000 0.5499995000 + O 17.4599985000 17.0700015000 11.6499995000 + H 16.5999995000 16.7500005000 11.9099995000 + H 17.3099985000 17.9500005000 11.3199995000 + O 4.5299995000 18.7300015000 7.8899995000 + H 4.3099995000 18.7199995000 6.9599995000 + H 4.3799995000 19.6299995000 8.1699995000 + O 12.0599995000 17.1700005000 6.4499995000 + H 12.3199995000 16.5000005000 5.8199995000 + H 11.1599985000 16.9300005000 6.6699995000 + O 8.4399995000 0.3900005000 8.8299995000 + H 7.8099995000 1.0800005000 9.0399995000 + H 8.4099985000 0.3200005000 7.8800005000 + O 13.6999995000 6.1200005000 7.9999985000 + H 14.4499985000 5.5300005000 7.9199995000 + H 13.9699995000 6.7700005000 8.6399995000 + O 18.8699995000 7.5700005000 0.1399995000 + H 18.6599985000 7.7300005000 1.0599995000 + H 19.0299995000 8.4400005000 -0.2200005000 + O 13.6699995000 0.3200005000 11.3099995000 + H 13.2599995000 1.1600005000 11.1199995000 + H 12.9799995000 -0.1999995000 11.7199995000 + O 1.5499995000 17.6399995000 16.4599995000 + H 1.3099995000 18.0000005000 15.6099995000 + H 1.5999995000 18.4000015000 17.0500005000 + O 3.8199995000 8.2900015000 11.8599995000 + H 4.3699995000 8.0700005000 11.1099995000 + H 4.3199995000 8.9600005000 12.3399995000 + O 3.9999995000 13.1700015000 2.3099995000 + H 4.4499995000 13.3000015000 3.1499995000 + H 4.1299995000 12.2399995000 2.1099995000 + O 15.9099985000 2.6500005000 12.8999995000 + H 15.2199995000 2.7500005000 12.2399995000 + H 15.8599995000 3.4500005000 13.4299995000 + O 0.3499995000 18.3600005000 14.1999995000 + H -0.5600005000 18.5699995000 14.4699995000 + H 0.5099995000 18.9100015000 13.4399995000 + O 2.1999995000 3.3200005000 17.6899995000 + H 1.9299995000 3.9300005000 18.3800005000 + H 1.4499995000 3.2900005000 17.0899995000 + O 14.7200005000 0.4600005000 3.6199995000 + H 13.8699995000 0.6800005000 3.2499995000 + H 15.2699995000 0.2100005000 2.8699995000 + O 3.8999995000 2.3300005000 8.9699995000 + H 4.0499995000 2.5400005000 9.8899995000 + H 3.7699995000 3.1800005000 8.5499995000 + O 11.3699995000 0.5500005000 5.2099995000 + H 11.6300005000 0.2700005000 4.3299995000 + H 11.7499995000 -0.1099995000 5.7999995000 + O 6.1899995000 2.4900005000 5.1299995000 + H 5.3399995000 2.8900005000 5.3199995000 + H 6.0199995000 1.9100005000 4.3899995000 + O 14.5199995000 10.4300005000 13.4399995000 + H 14.3499995000 11.3500005000 13.6299995000 + H 15.4799995000 10.3700005000 13.3999985000 + O 1.0199995000 18.2700005000 5.7299995000 + H 0.3299995000 17.9799995000 5.1399995000 + H 0.8499995000 17.8000015000 6.5499995000 + O 18.5099995000 1.6500005000 12.3899995000 + H 17.6699995000 1.9500005000 12.7499995000 + H 18.2799995000 1.3600005000 11.4999995000 + O 14.6899995000 3.3500005000 10.4499995000 + H 14.8199995000 4.1600005000 10.9499985000 + H 13.8399995000 3.0300005000 10.7199995000 + O 3.7299995000 12.0299995000 5.8899995000 + H 4.5099995000 12.4099995000 6.2899995000 + H 3.2999995000 12.7600005000 5.4499995000 + O 8.9499995000 16.7399995000 6.9499995000 + H 9.1399995000 17.6700005000 7.0199995000 + H 8.9199995000 16.4300005000 7.8599995000 + O 16.3599995000 14.0500005000 10.3699995000 + H 16.8199985000 13.5500015000 9.6799995000 + H 16.1999995000 14.9099995000 9.9599995000 + O 16.2300005000 0.8100005000 10.6999995000 + H 15.4399995000 0.2900005000 10.8299985000 + H 15.9299995000 1.7100005000 10.6799995000 + O 2.3099995000 14.0400015000 9.9399995000 + H 2.1899995000 13.9399995000 10.8799995000 + H 2.2299995000 14.9800005000 9.7799995000 + O 12.7699995000 3.6700005000 14.7999995000 + H 13.2299995000 4.1100005000 14.0799995000 + H 12.6499995000 4.3600005000 15.4699995000 + O 7.5499995000 4.8000005000 13.6899995000 + H 8.3699985000 5.2700005000 13.5399995000 + H 7.6499995000 4.4100005000 14.5599995000 + O 1.0499995000 1.9200005000 9.6899995000 + H 1.9499995000 1.9100005000 9.3699995000 + H 0.9099995000 1.0400005000 10.0500005000 + O 2.5899995000 4.8700005000 8.2699995000 + H 1.6599995000 4.7600005000 8.4399995000 + H 2.6499995000 5.6300005000 7.6899995000 + O 12.0199995000 13.5500015000 14.2199995000 + H 11.9299995000 12.8800005000 14.9099985000 + H 12.8399995000 13.3500005000 13.7799985000 + O 7.9899995000 9.4500005000 16.3200005000 + H 7.1399995000 9.6800005000 15.9399995000 + H 8.4499995000 10.2900015000 16.3900005000 + O 16.1699995000 10.6000005000 4.9599995000 + H 17.0499985000 10.5600005000 5.3199995000 + H 15.8799995000 9.6800005000 4.9599995000 + O 8.8400005000 14.4099995000 14.4699995000 + H 8.3800005000 15.2300005000 14.6799995000 + H 9.7599995000 14.6700005000 14.3800005000 + O 5.1799995000 14.3000005000 10.7999995000 + H 5.2499995000 13.4300005000 11.1899995000 + H 4.2699995000 14.3600005000 10.5299995000 + O 4.5399995000 0.2300005000 14.6599995000 + H 4.1299995000 0.4300005000 15.4999985000 + H 5.1799995000 0.9400005000 14.5499995000 + O 15.6400005000 16.0100005000 18.8699995000 + H 16.1399985000 15.3800005000 19.3699995000 + H 15.5699985000 15.6200005000 17.9899985000 + O 14.6299995000 5.3200005000 12.5399995000 + H 15.5299995000 5.5700005000 12.7899985000 + H 14.1499995000 6.1500005000 12.5599995000 + O 10.4799995000 3.0200005000 13.2199995000 + H 11.0099995000 2.8000005000 13.9999995000 + H 10.6099995000 3.9700005000 13.1199985000 diff --git a/lessons/exercises/exercise_2/project_file_2.xyz b/lessons/exercises/exercise_2/project_file_2.xyz new file mode 100644 index 0000000..6b26e32 --- /dev/null +++ b/lessons/exercises/exercise_2/project_file_2.xyz @@ -0,0 +1,634 @@ + 632 +from https://github.com/jrossyra/xyztraj + O 11.6971472010 10.9588341220 9.6521391276 + C 12.9542716318 10.2974213399 9.9831225345 + H 13.1786980188 10.3594046109 11.1133084688 + C 10.7745276761 10.0732187742 10.3890063497 + H 10.8014994530 10.2591832662 11.4609933411 + H 10.6607220393 8.5255114648 9.0959730870 + C 11.1598250905 8.7067865897 10.0389369089 + O 10.8207945515 7.7620788835 11.0880453447 + H 9.8827215237 7.5076426463 10.8615082232 + C 7.2143659877 10.3496136436 9.4949775778 + N 7.6288171857 11.6184638758 9.3110617416 + C 8.9219244258 11.6578288986 9.5889682507 + H 9.6705250909 12.4512471361 9.4221870450 + N 9.3383548683 10.4048953068 9.9977660292 + N 5.8511121684 8.3400604399 9.5850048449 + C 6.9892828829 7.7837520332 9.9478942756 + H 6.8071549612 6.6707283744 10.0447017533 + N 8.2042928833 8.1916022659 10.2138652427 + C 8.2117535709 9.5522416571 9.9829732249 + C 5.9606327865 9.7233418141 9.3221290213 + N 4.8313819306 10.3496216349 8.8657696612 + H 3.9099910325 9.9248016302 8.9870818228 + H 4.8417111770 11.3006267474 8.6044117456 + H 12.8570463103 8.5166921409 8.6874024911 + C 12.6764825575 8.7965704843 9.7496956002 + O 13.5346382523 7.9345728459 10.5580982952 + H 13.3396590292 8.1861598655 11.4750375596 + C 14.1619006170 10.8744258978 9.2189196230 + H 15.0964657922 10.3420708161 9.4151794995 + H 14.3085078431 11.9420630624 9.4666073957 + O 13.7901894672 10.7653573021 7.8588866471 + H 13.9149605129 11.5961631934 7.3620043090 + O 15.6092958483 16.5060204357 15.2111931145 + H 14.9537218574 16.5944047518 15.9201184726 + H 15.8276789008 17.4071673019 14.8452745833 + O 2.3764732257 14.6405468037 12.7177663484 + H 2.8324428990 15.5205391592 12.8225760568 + H 1.4639295513 14.8778350203 12.8870583304 + O 9.2395709348 4.6541700765 3.0775161885 + H 9.8529751317 3.9352404622 3.1690432712 + H 9.3984581663 5.0640626205 3.9712584903 + O 15.3457186797 13.8592661406 14.6427084344 + H 15.8697468889 13.5661131775 15.4012428925 + H 15.5845551579 14.7965592925 14.5713889305 + O 0.7322833658 12.0435690912 4.5829382634 + H 0.3648825244 11.4633787416 5.2479922848 + H 0.8217565586 11.4712560859 3.7798504663 + O 0.8301150703 5.4406534032 4.4680108291 + H -0.0473013658 4.9867149850 4.3510292604 + H 1.2850459692 5.1257339332 3.6842416395 + O 6.8164395471 16.4394254881 14.8842374014 + H 6.4222182264 16.5977988483 14.0050900941 + H 6.0826175078 16.6471822160 15.4558098528 + O 18.0414495274 4.3635624125 17.9358844282 + H 17.4506024723 4.6753957211 18.6461227965 + H 18.3888180448 5.1138684803 17.4137897870 + O 1.8624373385 5.3483259210 0.2725903984 + H 1.1580057076 5.9826614976 0.1055861381 + H 2.4638031103 5.7409058153 0.8862688887 + O 17.2192985364 6.3031218561 12.1958332510 + H 17.3515972063 6.8507928590 13.0029957884 + H 17.8954225842 5.6362467187 12.1921838795 + O 11.2159351100 7.2781758918 4.8168862184 + H 11.4795079208 6.6515772969 4.1150784823 + H 11.6983294303 8.1038432278 4.5087281861 + O 3.0906873183 9.7297202797 0.5436400351 + H 3.5254679684 8.9801349696 0.0699343474 + H 2.9904214466 10.4241711825 -0.1503771486 + O 18.7837806000 1.9867120340 1.1139054191 + H 18.1810495213 2.4644030423 1.7424764444 + H 19.1428054534 2.6731384965 0.4627480365 + O 14.2121488067 18.6117804190 8.0526224433 + H 14.0140206308 18.6241354883 8.9971218916 + H 13.3689157348 18.3090008741 7.6396614994 + O 8.6622651189 15.4343428541 17.7835529763 + H 8.5528299532 15.5203911553 16.8322588116 + H 8.6351454197 16.3001241359 18.1232496410 + O 14.6264897199 13.4515251334 12.0655649632 + H 15.4522173376 13.5545796774 11.4995050674 + H 14.9903414313 13.3825704741 12.9625307141 + O 14.4304100216 5.3424584672 3.6582309529 + H 13.9375690991 5.0196382662 4.4084105231 + H 13.8592247091 5.4089950909 2.8934233909 + O 4.6500110597 15.6256618133 0.2757999535 + H 4.9593859128 14.7288912172 0.5958293795 + H 4.6782620665 16.1571819753 1.1130606534 + O 5.7848118611 10.4575970904 16.1276215559 + H 5.0402301878 9.8946778326 16.2812899848 + H 5.4455347883 11.3388838631 16.4862124647 + O 9.8597525229 14.3178094842 2.2157105829 + H 10.5268021643 14.7461918846 1.5829986497 + H 10.1005317971 13.4123530196 2.4469414917 + O 4.2710657817 7.8751441649 18.0476503292 + H 5.1899777424 7.7511279921 18.0066945606 + H 3.8616815862 7.0186829279 18.2833214991 + O 18.3660328991 14.8572337855 0.5991747569 + H 18.3765343282 13.9340417906 0.1479301014 + H 19.3194444159 14.9682095026 0.8556139243 + O 11.3514570872 9.6256011752 6.8696964689 + H 12.0614961060 9.4896276340 6.2057718367 + H 11.7483856292 10.2534684549 7.4826125854 + O 7.5699864449 3.1073465724 15.8176119019 + H 7.8782840525 2.1589017394 15.7548139510 + H 6.6652975818 3.1002006630 16.2031728134 + O 5.8743043042 16.7572211413 12.1809125872 + H 5.6694506656 15.9551301649 11.6855595322 + H 6.8242564598 17.0050458403 11.7058488293 + O 2.1072454672 3.5133753266 2.6886626500 + H 1.8754043829 3.8556308970 1.7562411976 + H 2.1004750782 2.5063814017 2.6693094773 + O 6.1586952251 15.9376249894 5.7347942726 + H 5.7986487470 15.9379923015 6.6221425065 + H 7.0982571601 16.3095778463 5.7736609045 + O 1.7409603586 0.8104614927 2.3326545242 + H 1.7606299341 -0.1549862134 2.6869866309 + H 1.0047851281 1.0260690081 1.7254079047 + O 16.1487069483 11.5186522685 2.3436806588 + H 15.8741144207 10.9851606923 3.0988740640 + H 15.5240638359 11.2937263879 1.6138348938 + O 11.7945423726 13.8637628259 8.0237308949 + H 12.2274639176 13.6075494630 8.8217305131 + H 12.5285861282 13.9504073973 7.3475499062 + O 13.2032091439 9.4447996617 4.5965902974 + H 13.2212592081 10.4272566278 4.4060084240 + H 13.9818769525 9.2281569521 5.1445761505 + O 14.7745848748 16.2096294043 11.7831625744 + H 13.9325494464 16.5020301407 11.4184873468 + H 14.6438299095 15.2345489062 11.9624547360 + O 8.1531470865 17.3840474705 0.5492618130 + H 7.3311187248 17.9342423029 0.3589107403 + H 7.8042991557 16.7311706866 1.2309154211 + O 9.9336200918 7.2381742148 16.0412011410 + H 9.7250835764 6.4772715242 16.6062501757 + H 9.2460498292 7.9086376056 16.2069577430 + O 5.6928297207 13.1110899532 7.7519967124 + H 5.5625973392 13.8124180707 8.3885023408 + H 6.4562862606 12.6362848411 8.1105574231 + O 16.5300879778 5.4104100021 0.8837343819 + H 17.0723188808 5.3685741194 1.8074216455 + H 16.7454019410 6.3256828992 0.6495605756 + O 6.5403211676 12.7977743671 13.2279090931 + H 7.3830075745 13.1891398074 13.5851064437 + H 5.7668557520 13.2788395504 13.6564822093 + O 15.4400034341 7.8465256088 5.0230378298 + H 16.0204227267 7.3103199957 5.6548769462 + H 15.1260063199 7.1848437945 4.3451057955 + O 5.1300719981 10.4284537470 2.0611339098 + H 5.3029283317 9.7352603247 2.7662705340 + H 4.3248744767 10.1051218665 1.6244114774 + O 4.9622662174 17.1063434403 3.3653212792 + H 5.2932951195 16.6858800995 4.2039686403 + H 4.2022850970 17.6654817454 3.7027386146 + O 1.0116476951 16.8405397379 3.3049773567 + H 0.8762470280 16.2492368399 4.0680336654 + H 1.2667564043 16.2421560595 2.5495786415 + O 17.1095772427 10.0532696906 15.9498851210 + H 17.3494746744 10.2067021324 15.0403006301 + H 16.5456991120 9.2406699987 15.9633346729 + O 18.1639199865 7.6236504171 2.8246829765 + H 18.0149967007 8.3802613040 3.4178277234 + H 18.3103378577 6.7464045920 3.3682440503 + O 13.5000178523 13.1705099495 18.6208518297 + H 13.8187284687 13.4474119244 19.5036374513 + H 13.6818442311 12.2003169207 18.5051336489 + O 5.3640127751 16.1197822229 8.5264952811 + H 5.9921933767 16.1014729263 9.2824504616 + H 5.2414516407 17.1218994835 8.3725955648 + O 11.1372887358 5.9391910066 13.9194539237 + H 10.6029529057 6.5125496644 14.5275727911 + H 11.1014166401 6.3937750075 13.0360302864 + O 8.8310903748 0.1957855117 6.1303244492 + H 8.2245484339 0.0691220607 5.3265156770 + H 9.7684183133 0.2210723208 5.7245192421 + O 5.7170750184 10.1536653396 13.1864557728 + H 5.8380001414 10.2196983463 14.1731610218 + H 5.8429020961 11.0862394662 12.8858903127 + O 11.8191771296 18.2334635591 2.8446978891 + H 11.0518072308 17.6537875591 3.1881444407 + H 12.4111877549 17.6723429747 2.2762432636 + O 11.0999205707 15.1352923156 18.9213196850 + H 11.6545582590 14.4522368384 18.4726029912 + H 10.3330356013 15.1590364892 18.3537713838 + O 7.4393839430 15.1004728401 2.1611086465 + H 8.3388761451 14.6798581964 2.1334748001 + H 7.0071203483 14.6170173313 2.9413950407 + O 15.9724269975 7.6699337608 9.4319816273 + H 15.1282244165 7.8654298993 9.9175981661 + H 16.7460328279 8.0575736781 9.9210518421 + O 7.3978055026 12.2242375767 1.9865131940 + H 6.9503709400 13.0037939071 2.3722112746 + H 6.8404180603 11.4534306082 2.3116754741 + O 1.0379660311 12.1130178007 8.5940217120 + H 1.4875205899 12.8693047614 9.1523415733 + H 1.1491132209 11.2960133790 9.1319010329 + O 3.4751463696 1.8972128378 11.5321054466 + H 4.3992772150 1.5134696790 11.4255234628 + H 2.9631408725 1.0515996723 11.6021646393 + O 3.0130591483 9.7367026175 15.8078415964 + H 2.7868932008 10.6656755378 15.8940907997 + H 2.7497852526 9.2997974859 16.6314915918 + O 12.7308254212 11.8647391752 3.5472135360 + H 11.8292250708 12.0290553122 3.9364437072 + H 13.0244045705 12.7415505670 3.1629477628 + O 16.9031046949 4.8624872924 3.6417784536 + H 17.0317935872 3.9176147604 3.8265140914 + H 15.8740301036 4.9412955789 3.6546512693 + O 5.3649751182 2.6835949824 17.3657624718 + H 5.7329219242 3.0349439223 18.2178443252 + H 4.3622505777 2.6558988144 17.5405092328 + O 4.6420384961 4.3649536167 3.0960337495 + H 4.4452163921 5.1891641071 3.5186307354 + H 3.7176179986 4.0016582166 2.9897589474 + O 11.6609880391 6.0916729368 1.8505290763 + H 11.9622287737 5.4512259943 1.1279437993 + H 10.7987561422 5.7630622792 2.1630645762 + O 12.6703713171 8.0811170428 15.7211820533 + H 11.7990150737 7.7615996752 15.8707669764 + H 13.2350882599 7.3903474587 16.0376207361 + O 2.1486752977 11.9865163612 17.2266516604 + H 1.6854368027 12.8483755244 17.3638384589 + H 3.0909501272 12.3021780070 17.2229794118 + O 6.1187778692 9.4030686752 4.4671774511 + H 5.3478550426 9.9682380985 4.5088156021 + H 5.6903425749 8.4575194036 4.3236369428 + O 12.5839317620 1.7330341908 16.6918857048 + H 12.6178706017 2.2934940026 15.9096113941 + H 11.7276233749 1.3320193982 16.8071124626 + O 15.9229330347 18.6700047527 1.0900755827 + H 15.5210982225 17.8029569058 0.8129052423 + H 15.4961974469 19.2956922124 0.5277222019 + O 7.6316332742 12.0770373730 5.6029974545 + H 8.5738642282 12.2708275454 5.3144924547 + H 7.6375252366 11.1167341691 6.0049095626 + O 9.4302981066 4.8582510814 17.5855777201 + H 9.6887369563 4.3819340115 18.4300568721 + H 8.8761549565 4.1875476512 17.0687944170 + O 11.1938653646 2.8354194894 3.9362401333 + H 11.3340313881 1.9339234327 4.3068074202 + H 11.9356109391 3.3369799509 4.4208620354 + O 18.6540567260 16.4304726061 6.8013006948 + H 17.7574896540 16.5646516411 6.4815970684 + H 18.8882615667 15.6449485270 6.2563472121 + O 14.6648509255 1.7284614736 18.3852100247 + H 15.3678044274 2.2521513558 17.9109879651 + H 13.8549099540 1.7392239937 17.8200203570 + O 16.2905009341 17.3532133436 5.7766499513 + H 15.4248534826 17.7757227882 5.7957186499 + H 16.7298809147 17.7367820394 4.9924688765 + O 7.9187655004 17.2046907765 10.4986670922 + H 8.2205935917 17.9962166970 10.0415303531 + H 8.7702087451 16.6386441087 10.4419884648 + O 18.0925682653 9.2363341787 10.8172750456 + H 18.9068283295 8.7502818916 10.9796765158 + H 18.2311133777 9.9981449624 10.1343649223 + O 13.9852151455 4.4817903986 0.4524126689 + H 14.8003002624 4.9849617796 0.6531407043 + H 14.2897026867 3.5446269928 0.2380458611 + O 3.2235128571 9.6688862617 5.0128940640 + H 3.3712656593 10.5961682086 5.2936290153 + H 2.4577301064 9.6980628671 4.3901562346 + O 8.2468730269 3.1408236700 7.2433905134 + H 7.7449365249 2.9218916371 8.0706503799 + H 7.7249458516 2.7097388383 6.4998800632 + O 11.2067156267 3.1853343401 0.6087440548 + H 11.6012789987 2.6948333678 1.4417601417 + H 11.9317411562 3.0889235833 -0.0838970137 + O 3.0293035466 7.8921114331 6.9867286530 + H 2.0794478433 7.9528033040 6.7952379170 + H 3.3830073353 8.4673149828 6.2437696260 + O 7.2896205791 18.6713676944 3.9900565287 + H 7.7045035640 18.8604454504 3.1063980340 + H 6.4393966411 18.2058203418 3.7762668055 + O 14.1059589937 10.6610004378 0.1982428329 + H 14.8023134464 10.0347095386 -0.1371893811 + H 13.3927690770 10.0752825153 0.6238822329 + O 1.0883391144 7.5437305246 12.5380926743 + H 0.8902545734 6.6047154229 12.3493452677 + H 2.0592899476 7.6775344727 12.6948187381 + O 11.7927399051 11.6212526999 16.1910937606 + H 11.8677301557 10.6446365211 16.1485529472 + H 10.9372276787 11.8220511893 16.6894583125 + O 8.4009760747 5.6727720295 7.4741450356 + H 8.3424090892 4.6630519364 7.3457067283 + H 9.3434289828 5.8968095852 7.3237898974 + O 7.7877557217 0.3299843915 14.4603928755 + H 8.2046461206 0.3957784735 13.5765276514 + H 7.8467515514 -0.6218225911 14.7420722040 + O 12.8945131474 4.2683462263 5.6059828024 + H 12.4472097802 4.9532774838 6.1871655075 + H 13.4259696820 3.5739857501 6.0847356663 + O 3.9771753552 6.4041438874 4.9294635907 + H 4.8454399504 6.3801971728 5.4505200694 + H 3.3407271408 6.7844621647 5.6102252620 + O 17.7722575253 2.2575325313 4.2961795994 + H 18.4229849458 2.3170203586 5.0574349138 + H 17.9782821238 1.3771567890 3.8028801290 + O 16.8957436216 6.2401133178 7.1740247098 + H 16.5964371969 5.2973301105 7.2080943096 + H 16.6575476972 6.5864024255 8.0281365212 + O 16.5801561116 14.4494223289 2.5717254971 + H 16.7229257512 13.4882056773 2.4940259784 + H 17.2264744435 14.8501693664 1.9136255889 + O 13.5907054365 7.9958325892 13.0943892028 + H 13.7462140822 8.9245697862 13.1582627290 + H 12.9349020827 7.8090273503 13.7504316007 + O 2.0543592982 14.8674154446 1.3925089359 + H 2.6534113922 14.9155624846 0.6096838924 + H 2.4193773737 14.0722700919 1.8521056545 + O 16.5013238183 2.4174091904 16.5638519853 + H 17.2375434864 2.8099340218 17.0553940271 + H 16.1317121407 3.2195592110 16.0568450955 + O 17.1355483491 10.7064666605 13.2875469080 + H 17.2719877561 10.1708903641 12.4900091918 + H 17.4526255107 11.6010758725 13.1613908183 + O 9.7557517978 0.5494649847 12.2041064053 + H 10.2246370994 1.2957636206 12.6167001701 + H 9.5339617230 0.8727056797 11.2857705069 + O 2.5594931620 6.8550237355 2.3882767191 + H 3.0213007918 6.9020038348 3.2707661598 + H 1.6888727460 7.3241719999 2.4479346322 + O 8.3374564580 9.5055114842 6.4847617494 + H 7.7703494644 8.8144345655 6.0602664771 + H 9.2891750576 9.1607528736 6.5113906203 + O 2.9250841216 15.2926615942 7.0906990747 + H 3.6910421269 15.0460422804 7.6848829123 + H 2.9647751304 16.2856735859 7.0993942410 + O 15.6847444189 8.1220860485 0.6924209803 + H 14.9061784099 8.1592322639 1.3234364630 + H 16.3871723988 8.6083139575 1.1939682741 + O 3.0343573450 3.3336087623 5.4841911469 + H 2.1043432838 3.0053692884 5.7404347315 + H 2.9479557008 4.2768388238 5.2604610691 + O 7.0597899975 13.0717762239 18.4926813350 + H 7.2741865694 14.0268640838 18.5618947419 + H 7.1139051378 12.6356985173 19.4588763146 + O 2.7371095278 0.5411651773 18.3313168949 + H 2.4961177938 0.6064521565 19.3065399726 + H 2.4833064235 1.4114061125 17.9357325878 + O 15.6297146465 5.1110690002 15.3109762936 + H 16.2857124400 5.5833831181 15.9291928944 + H 14.7784127596 5.6219813019 15.4026242234 + O 0.4720178546 9.8834252475 17.5801510356 + H -0.3283008571 9.9601173342 17.0366675503 + H 1.0739588234 10.6417483566 17.3880139052 + O 11.2965294278 6.1117534471 7.2202002665 + H 12.0908377607 6.2439604856 7.7308298539 + H 11.4276578982 6.7348236525 6.4602954097 + O 11.1152819714 15.7671125870 14.7159696723 + H 11.5902182572 15.0078689737 14.3125590393 + H 11.4163495388 15.7931435127 15.6388194018 + O 0.8913298385 14.6550000352 5.2542563443 + H 0.9944746477 13.7438999420 4.9326845555 + H 1.7502967703 14.8954959842 5.7500667327 + O 9.1652632773 12.0896217646 16.6588853073 + H 9.0132717134 12.7008045607 15.8974054232 + H 8.4937372528 12.3478084737 17.3128671824 + O 17.9304664759 9.9428161064 1.3828714427 + H 18.3921918461 10.0267021322 0.4815589963 + H 17.4105111541 10.7959235160 1.5927844790 + O 4.7099091189 12.7505710472 17.0433004832 + H 5.5121090906 12.9149854851 17.6452717560 + H 4.7388399440 13.3749774422 16.2426672005 + O 4.4024359656 13.9411240695 14.5655988313 + H 3.4723266034 13.6461992722 14.3470637701 + H 4.3491676683 14.9403355618 14.4453282982 + O 10.3981472580 0.2778373837 0.1920522666 + H 9.6088866411 -0.2310082302 0.5211789779 + H 10.2050063676 1.2401332680 0.2183266108 + O 1.1973231055 10.0373934786 2.7181032949 + H 0.3181865038 9.7721482272 2.4542011283 + H 1.5843898408 10.3709845650 1.8374136407 + O 10.7835342360 12.3306576758 5.6022001449 + H 11.0527903927 13.0125525608 6.2991269768 + H 10.7167078560 11.5232394582 6.1200339725 + O 0.4872069159 2.6272512913 6.8109843553 + H 0.5324120715 2.0859204652 7.6852793178 + H -0.0240253525 3.4117570341 7.0919540898 + O 13.0451897888 5.3431235136 16.9650159798 + H 13.5454345418 5.0144663590 17.7707311667 + H 12.1087664814 5.0818616767 16.9957331439 + O 16.5222229889 0.1006058617 14.4120571178 + H 16.0235561950 0.3283699062 13.5637823580 + H 16.3824771238 0.8357625460 15.0675452537 + O 17.5925163917 6.9796225940 16.5541791388 + H 18.2013359542 7.3933194839 15.8565191015 + H 18.0799337614 7.2405921362 17.3928845921 + O 2.0329412213 18.3444599902 11.2184855739 + H 2.2586997745 17.7649102397 11.9819943863 + H 1.7181391128 17.7686713855 10.4787565859 + O 0.3243804892 8.4109504816 14.9401456407 + H 0.9863055470 9.1342569982 15.2760572916 + H 0.6917947831 8.0925320221 14.0623545972 + O 18.8283230920 7.7025532914 5.8189771355 + H 18.3600481040 7.0450396056 6.3778530635 + H 19.4161815424 7.2105233897 5.1589657360 + O 11.1014380480 2.7876933467 7.8154293950 + H 11.5981429901 3.4547213590 7.3217365907 + H 10.2492862365 2.6790250238 7.2848995475 + O 11.7601830419 17.6774642981 12.5312215069 + H 10.9151135337 18.1136475551 12.3497198513 + H 11.6476070023 16.9518846402 13.2009245424 + O 8.1695341131 2.7838778073 11.1336194156 + H 7.8480474986 3.2102408820 11.9165473244 + H 8.6439409313 3.5105268638 10.6537759838 + O 18.7436601542 10.2666548836 6.2831526402 + H 18.9669315250 10.6016920477 7.1932408117 + H 19.0533987192 9.3127248179 6.3357338495 + O 17.2923567662 12.2362824846 8.5992014725 + H 18.1969139907 12.4949826203 8.3923940690 + H 16.7667095908 12.2670655432 7.7908624476 + O 14.5396130673 1.8990036149 6.0981930035 + H 15.3088872859 1.5451646738 5.6041460585 + H 14.3716267106 1.2804181743 6.7938436060 + O 17.0419643767 12.2283345220 18.0205091313 + H 16.1733051172 12.6214772952 17.9775457076 + H 17.1265060017 11.7230704418 17.2091127600 + O 12.7391552762 8.6670836666 1.5521152154 + H 12.7984397399 8.8437959496 2.5306721955 + H 12.4138019671 7.7466428548 1.4898992922 + O 18.9183565796 4.1632916270 9.0263585442 + H 19.1827650958 3.2916424057 9.4260440930 + H 18.3720258910 4.6043273903 9.7010684232 + O 4.5544891684 16.7448625622 16.5750303508 + H 4.6469155257 16.4875770194 17.4780628400 + H 3.8085860238 17.3847059013 16.5842437470 + O 6.7010108592 1.0505483532 0.9846313774 + H 7.0200195133 1.9483959232 1.1708314967 + H 6.1983654043 1.1454831430 0.1616505843 + O 7.4350608938 6.3014329876 1.3891689398 + H 6.8602309456 6.2522011742 2.1840215860 + H 8.3200794614 5.9717140717 1.7122977139 + O 6.0387727670 0.5829242316 11.7573441290 + H 6.3196620474 -0.2348310910 12.2010261017 + H 6.8032813327 1.0041862202 11.2713149172 + O 14.1035709286 14.2280249139 2.0291729231 + H 13.8867983430 15.2057465169 1.9011103047 + H 15.0699197434 14.2783842320 2.1795784104 + O 9.3983564558 4.9119621936 10.2646107391 + H 9.0350238075 5.2469532141 9.4111760353 + H 10.3737054307 4.9110659379 10.2361175402 + O 6.3270167592 6.7193344172 6.3549849146 + H 7.1342327213 6.4298999523 6.8718078566 + H 5.9947536993 7.5041631237 6.8717426134 + O 3.8691056649 0.1093033300 5.1707151435 + H 3.8184130303 1.0323339320 4.8390435712 + H 2.9777121969 0.0185835791 5.5588779893 + O 3.5304756458 17.2190484152 13.3108636924 + H 3.5072617219 17.7404391935 14.0984788814 + H 4.4335109101 17.2678782602 12.9061745351 + O 12.1108525021 2.5241344051 10.2524792422 + H 11.8077508934 2.7099181214 9.3839614316 + H 11.2394314603 2.6385570214 10.7335754618 + O 18.8772824093 15.8977204377 12.9973616049 + H 19.0520259252 16.6457124390 13.5806671668 + H 18.5028668397 16.2080316929 12.1808370179 + O 6.6491106813 2.3444796306 9.1248417998 + H 6.9715849878 2.5772614980 10.0901629427 + H 5.6609932493 2.2325125149 9.2516510228 + O 13.9109470351 15.0440404561 16.7052675094 + H 13.8442796621 14.3773522685 17.5106886651 + H 13.9356461405 14.4464147525 15.8865670002 + O 10.8171827377 16.1846632982 4.3618459964 + H 10.1702512183 16.0545421025 5.0872530047 + H 10.7366238197 15.3734676258 3.7454455985 + O 10.3202331565 15.7064588032 9.7103189914 + H 10.5411858857 15.0548472470 9.0034515920 + H 11.0835112276 15.7588088122 10.3176705728 + O 0.7430065166 16.7634700032 9.4030573751 + H 0.6386611036 16.6768781691 8.4213261440 + H -0.1943376000 16.7483112188 9.7373699402 + O 16.1548939786 14.4293085517 5.3373482502 + H 16.3406970993 14.2211862175 4.3704271949 + H 15.8955169678 15.3848925632 5.3361742038 + O 0.2846282542 4.5118166644 12.1123751501 + H 1.1606570143 4.6653217240 11.7108409350 + H 0.2929650421 3.5745401440 12.2481209512 + O 6.9133931157 7.4412608512 17.9915068894 + H 7.3498939908 7.0097977488 18.7947504850 + H 7.6308226209 8.0139177881 17.5947613913 + O 6.1826664480 3.8895890304 0.5239469649 + H 6.6663055121 4.7401725546 0.3227123078 + H 5.7595458394 4.0728927784 1.4118313104 + O 15.7056815800 3.8029254551 7.7912715242 + H 15.3286369710 3.2397461490 7.0765562797 + H 15.3443235606 3.6719296876 8.6665529763 + O 11.5899396378 13.3133612987 11.3172656845 + H 11.5978401821 13.4153151015 12.3195078923 + H 12.5235867293 13.2039783179 11.0912292572 + O 17.9576224234 13.1709832554 12.5695219118 + H 18.0188502281 13.6701701127 11.7159168297 + H 18.2844276308 13.8186504379 13.2578003400 + O 13.6679915771 13.6185571549 6.1016582597 + H 13.5345613195 12.8140906678 5.5382000207 + H 14.5975205165 13.8326702101 5.8593802410 + O 6.0070586331 13.7092250600 4.2066029751 + H 5.9355587769 14.4809488730 4.8274507155 + H 6.6198306867 12.9949354933 4.7165488737 + O 2.4580781708 10.0631530230 10.4091401680 + H 3.0889972705 10.6024842466 10.8648238439 + H 2.7218096044 9.1910267104 10.7245556452 + O 2.6828106172 5.3572181733 10.8894991183 + H 3.6306513178 5.2349321412 11.0175502120 + H 2.5822636558 5.2710707770 9.9270802499 + O 1.7594315233 15.0828066241 17.3672057016 + H 2.7061446619 15.1022177822 17.1678869220 + H 1.5364963733 16.0096798216 17.2237403317 + O 17.8275497558 18.7288521074 3.2116983712 + H 18.4419580477 18.0231518209 3.2368415928 + H 17.3104767258 18.6877648358 2.3649191400 + O 12.9206242233 1.4025368008 1.7150175561 + H 13.4081277932 1.4661798712 0.8495908160 + H 12.2902780237 0.6116954149 1.6173468071 + O 13.1483896349 16.8352631119 0.9126537820 + H 12.4590401734 16.4272513983 0.3441119875 + H 13.9911098785 16.9400636575 0.3757917631 + O 17.2752652997 17.2906585373 10.8752644988 + H 16.4377317713 16.8097221159 11.1438579219 + H 16.9553483743 18.2019347165 10.5750605897 + O 4.3717258123 18.3116152042 7.9365911575 + H 4.5537295282 18.6516209567 7.0498738586 + H 4.2883360239 19.0747595286 8.5347547483 + O 11.8667330928 17.2716972181 6.9700366470 + H 11.9243432375 16.7240177748 6.1513372917 + H 10.9922014114 17.0310188004 7.3027520464 + O 8.5073365516 0.3757064924 9.0802395132 + H 7.7100370052 0.9463057955 9.2285136028 + H 8.5838485570 0.4134214707 8.0775677026 + O 13.8691010676 5.8712749068 8.2570742407 + H 14.5650210036 5.3247295486 7.9097364841 + H 14.0888907881 5.9294562664 9.2285103094 + O 19.0488412239 7.4789742824 0.1996761890 + H 18.5529938790 7.5987866826 1.0517129414 + H 19.3305518135 8.4137122779 -0.1119439368 + O 13.5691477808 0.1430027000 10.9441099111 + H 12.9090723839 0.9117965040 10.8585126932 + H 13.0631096752 -0.5286527746 11.4306427906 + O 1.7961364640 17.7374771883 16.8095758614 + H 1.2066851091 18.0166618258 16.0603658742 + H 1.9114171491 18.4884893571 17.4439589426 + O 4.0281045657 8.4205193411 12.1460229417 + H 4.6208450328 8.3279088256 11.3816432834 + H 4.3961926770 9.1949269770 12.6891910377 + O 4.0349282696 13.1235168135 2.1612542106 + H 4.4255508961 13.4077246693 3.0032516583 + H 4.2232234210 12.1922776233 2.0998804642 + O 15.9485082166 2.7200442773 13.0416453009 + H 15.3932898297 3.1791529142 12.3533771481 + H 16.1251221674 3.5080752859 13.6540867062 + O 0.2220300054 18.5281024499 14.2374630529 + H -0.7624836004 18.6657368935 14.3925772688 + H 0.4164342158 18.8677833610 13.3188932455 + O 2.3574610445 3.2579127362 17.7382072878 + H 2.2673614988 4.1101348399 18.3169171977 + H 1.6500453686 3.3763249862 17.0838738223 + O 14.9695813648 0.2070102749 3.7988232848 + H 14.1159460787 0.4344765381 3.4080956116 + H 15.6074718339 0.0117703045 3.0925859944 + O 3.6399968015 2.4923727443 9.1140886216 + H 3.6642422926 2.4545786069 10.1277785358 + H 3.2567643408 3.3654977699 8.8190434051 + O 11.2332293435 0.2190014884 5.0102993381 + H 11.8613267499 -0.0385189549 4.1791711490 + H 11.5391124865 -0.2480777589 5.8257086078 + O 6.5297202765 2.7060364001 5.3052660500 + H 5.7971820289 3.3372295223 5.0402957723 + H 6.3491956464 1.8580140106 4.8785543627 + O 14.5067144610 10.6237653409 13.5956290925 + H 14.3185877542 11.1354410838 12.7925152272 + H 15.5010620435 10.5443815983 13.4733995354 + O 1.2514856289 18.5578610898 6.1352428504 + H 0.8477564321 19.2561808788 6.6203254492 + H 0.7619992507 17.7257526383 6.2663836603 + O 18.4930009884 1.9638963701 12.3734186526 + H 17.5826616770 2.0610094867 12.6774446086 + H 18.3771581398 1.7658881736 11.4343434942 + O 14.7711781908 3.4379510185 10.4139238845 + H 14.6165373188 4.2689522584 10.9798298984 + H 13.9613810342 3.0595371762 10.1402989179 + O 3.9836330072 12.0561272945 6.0090295391 + H 4.5983501716 12.3496956045 6.7535901233 + H 4.4872898842 12.4617236406 5.2444738918 + O 9.2303855209 16.7461185395 6.9511427667 + H 9.0297963314 17.7156240510 6.7157127470 + H 8.9113786002 16.6193781323 7.8495568830 + O 16.3651602129 14.3984249946 10.1866496249 + H 16.7607822458 13.9001840391 9.4040630939 + H 16.1975139442 15.3320833645 9.9367167999 + O 16.2067760728 0.8125467767 10.7627964535 + H 15.3316706330 0.5794444658 11.0898680902 + H 15.9655934254 1.3069685219 9.9537326563 + O 2.3584874290 14.2825771797 9.8017961374 + H 2.1592469423 14.2957566120 10.7690612343 + H 1.8429912558 15.0742281673 9.4413695543 + O 12.7356376934 3.5793631594 14.8341160355 + H 13.4994146863 3.6097195484 14.1904552326 + H 12.9774908865 4.2497903717 15.5030395453 + O 7.8432063049 4.2555537385 13.3239022149 + H 7.7389205690 5.2297533828 13.2049929835 + H 7.8770068900 4.0265256908 14.2572960450 + O 1.1119380467 1.5510919065 9.1907449378 + H 2.0437026597 1.8289031220 9.2491548802 + H 0.9110428513 0.9295018132 9.8955979057 + O 2.5274966752 4.8874223149 8.3137760907 + H 1.6097165002 4.7504058335 8.2596731256 + H 2.7820058579 5.6388260876 7.7252816981 + O 12.1226947870 13.4044308404 14.2303423953 + H 11.6839291872 12.8128289919 14.8821839720 + H 13.0407222609 13.0586709191 14.2105065715 + O 8.3305334578 9.3355607582 16.5906390956 + H 7.4658690539 9.7233987071 16.3120492395 + H 8.9233892870 10.1166970028 16.7073572560 + O 16.3046441638 10.4762921193 5.0157673583 + H 17.1902966714 10.4418639839 5.5904465708 + H 15.9777406795 9.5323993417 5.0341485960 + O 8.7361565512 14.1436287936 14.2940168143 + H 8.3233093169 14.9662365632 14.6704500016 + H 9.6773661964 14.3913712489 14.1748205234 + O 5.1727156716 14.6037216163 10.9249002540 + H 5.6150889461 13.8379084662 11.3339893145 + H 4.2707249923 14.3578774888 10.6089106567 + O 4.4527655932 0.3482014490 15.0877988045 + H 4.4622042301 0.5691209122 16.0529380876 + H 5.1410211697 0.9555305505 14.7263732507 + O 15.6983836807 16.3495976332 18.6508504930 + H 16.5989481080 16.6567875993 18.2971678546 + H 15.2825192234 15.8440433369 17.8858920967 + O 14.7268909259 5.4452023911 12.2426191387 + H 15.6983498256 5.6062634364 12.3213965255 + H 14.3009249787 6.3386160477 12.1831205768 + O 10.6756380324 3.2390930998 12.9933097470 + H 11.4167037728 3.5652396685 13.5441005566 + H 9.8300600816 3.7535047179 13.1894050739 diff --git a/lessons/exercises/exercise_2/trajectory.xyz b/lessons/exercises/exercise_2/trajectory.xyz new file mode 100644 index 0000000..15826d5 --- /dev/null +++ b/lessons/exercises/exercise_2/trajectory.xyz @@ -0,0 +1,19020 @@ + 632 + i = 0, time = 0.000, E = -3625.8088098251 from https://github.com/jrossyra/xyztraj + O 11.6999995000 10.9000005000 10.0099995000 + C 12.9699995000 10.3400015000 10.0799995000 + H 13.3099995000 10.5100005000 11.1199995000 + C 10.7399995000 10.0100005000 10.5600005000 + H 10.8299985000 10.0600005000 11.6699995000 + H 10.7100005000 8.2800005000 9.2199995000 + C 11.2699995000 8.5900005000 10.1199995000 + O 10.9700005000 7.5600005000 11.1099995000 + H 10.1199995000 7.2200005000 10.8400005000 + C 7.2799995000 10.4100005000 9.4099995000 + N 7.7099995000 11.7400005000 9.3599995000 + C 9.0199995000 11.6800005000 9.7199995000 + H 9.6099995000 12.5699995000 9.9099985000 + N 9.4299995000 10.3700005000 9.9899995000 + N 5.9399995000 8.5100005000 9.4599995000 + C 7.0799985000 7.7100005000 9.8399995000 + H 6.9699995000 6.6300005000 9.8899995000 + N 8.2799995000 8.2400005000 10.0699995000 + C 8.3499995000 9.5500005000 9.8299995000 + C 6.0099995000 9.8400005000 9.1599995000 + N 4.9499995000 10.5500005000 8.8599995000 + H 4.1299995000 10.0400015000 9.1099995000 + H 4.9799995000 11.5500005000 8.7899995000 + H 12.8499995000 8.6100005000 8.7200005000 + C 12.7499995000 8.8300005000 9.7899995000 + O 13.6899995000 8.0100005000 10.5299995000 + H 13.4000005000 7.7100005000 11.3899995000 + C 13.8699995000 11.1099995000 9.0299995000 + H 14.9199995000 10.8400005000 9.2599995000 + H 13.6399995000 12.1900005000 9.1599995000 + O 13.8000005000 10.6400005000 7.6599995000 + H 14.6199995000 10.8700005000 7.2099995000 + O 15.6400005000 16.5699995000 15.2199995000 + H 14.9399995000 17.0300005000 15.6799995000 + H 16.0299995000 17.2399995000 14.6599995000 + O 2.3699995000 14.9400005000 12.4599995000 + H 2.8999995000 15.6999995000 12.7099995000 + H 1.4799995000 15.1700005000 12.7099995000 + O 9.4899995000 4.6500005000 3.4199995000 + H 10.1699995000 3.9800005000 3.5299995000 + H 8.6599995000 4.1600005000 3.4999995000 + O 15.6299995000 13.8600005000 14.6799995000 + H 16.4299995000 13.3900005000 14.4699995000 + H 15.9099985000 14.7600005000 14.8299985000 + O 0.7599995000 12.1500005000 4.4099995000 + H 0.1999995000 11.6600005000 5.0199995000 + H 1.1799995000 11.4800005000 3.8899995000 + O 0.6899995000 5.5200005000 4.3499995000 + H -0.1600005000 5.4600005000 3.8999995000 + H 1.2499995000 4.9000005000 3.8799995000 + O 6.8299995000 16.4500005000 15.1099995000 + H 6.4899995000 16.2500005000 14.2399985000 + H 6.0499995000 16.4800015000 15.6599995000 + O 17.8399995000 4.1700005000 17.7200005000 + H 17.1300005000 4.4300005000 18.3100005000 + H 18.2400005000 4.9900005000 17.4399995000 + O 1.6299995000 5.6000005000 0.2399995000 + H 1.0299995000 6.3300005000 0.1199995000 + H 2.0999995000 5.7900005000 1.0499995000 + O 17.4099985000 6.3100005000 11.9799995000 + H 18.1099995000 6.9200005000 11.8199985000 + H 17.8499995000 5.4800005000 12.1999985000 + O 11.1899995000 6.9600005000 4.8299995000 + H 10.9899995000 6.5200005000 3.9999995000 + H 11.8199985000 7.6400005000 4.5799995000 + O 2.9899995000 9.6900005000 0.2699995000 + H 3.4399995000 8.9800005000 -0.1800005000 + H 2.1299995000 9.7300005000 -0.1400005000 + O 18.8599995000 2.0300005000 0.7699995000 + H 18.2400005000 1.9200005000 1.4899995000 + H 18.3399995000 2.4000005000 0.0499995000 + O 13.7699995000 18.8000015000 7.7999995000 + H 13.5299985000 18.7500005000 8.7200005000 + H 13.1499985000 18.2200015000 7.3499995000 + O 8.6299995000 15.2300005000 17.9299995000 + H 8.3099995000 15.2500005000 17.0299995000 + H 8.2299995000 16.0000015000 18.3399995000 + O 14.3599995000 13.0900005000 12.2899995000 + H 15.0399995000 13.1800005000 11.6199995000 + H 14.7499995000 13.5100005000 13.0600005000 + O 14.1599995000 6.1100005000 3.4499995000 + H 13.7399985000 5.5500005000 4.0999995000 + H 13.8000005000 5.8400005000 2.6099995000 + O 4.9599995000 15.5200005000 0.4199995000 + H 4.8099995000 14.6400005000 0.7799995000 + H 5.4699995000 15.9600005000 1.1099995000 + O 5.5899995000 10.3700005000 15.9399995000 + H 4.6499995000 10.3000005000 15.8299985000 + H 5.6999995000 11.0599995000 16.5999995000 + O 10.3100005000 14.0500005000 2.1999995000 + H 11.1099995000 14.4400005000 1.8699995000 + H 10.1799995000 13.2600005000 1.6699995000 + O 4.0799995000 7.9100005000 17.7200005000 + H 4.9999995000 7.7500005000 17.5299995000 + H 3.6799995000 7.0400005000 17.7499985000 + O 18.4299995000 14.9800005000 0.3199995000 + H 18.5399995000 14.5800005000 -0.5500005000 + H 19.2499995000 14.8300005000 0.7799995000 + O 11.3999995000 9.6599995000 6.7599995000 + H 11.7899995000 8.9400005000 6.2499995000 + H 12.1500005000 10.0600005000 7.1999995000 + O 7.6399995000 3.0400005000 16.0700005000 + H 7.8499995000 2.2000005000 15.6699995000 + H 6.7100005000 2.9800005000 16.2699995000 + O 6.3799995000 16.5300005000 12.4099985000 + H 5.9199995000 15.8100005000 11.9699995000 + H 7.0599995000 16.7999995000 11.7799995000 + O 2.0699995000 3.7500005000 2.6899995000 + H 1.5899995000 4.0500005000 1.9199995000 + H 1.8799995000 2.8200005000 2.7499995000 + O 6.2799995000 15.8900005000 5.7299995000 + H 5.8099995000 15.9000005000 6.5599995000 + H 7.1999995000 15.9800015000 5.9799995000 + O 2.1499995000 0.6900005000 2.1199995000 + H 2.0599995000 -0.2499995000 2.2999995000 + H 1.2499995000 1.0100005000 2.0999995000 + O 16.1899995000 11.4900005000 2.4999995000 + H 15.9599995000 11.2399995000 3.3899995000 + H 15.4499995000 11.1800005000 1.9599995000 + O 11.6599995000 13.9800005000 8.1099995000 + H 11.7899995000 13.2500015000 8.7200005000 + H 12.4499995000 13.9900005000 7.5799995000 + O 13.0499995000 8.9300005000 4.4899995000 + H 13.2599995000 9.8700005000 4.5099995000 + H 13.8999995000 8.5100005000 4.6899995000 + O 14.3299985000 16.2700005000 11.7799995000 + H 13.7399985000 16.9700015000 12.0599995000 + H 13.8000005000 15.4699995000 11.8499995000 + O 7.8399995000 17.4500005000 0.6299995000 + H 7.3499995000 18.2700005000 0.6599995000 + H 7.4999995000 16.9300005000 1.3699995000 + O 9.6799995000 7.2000005000 16.0700005000 + H 9.2699995000 6.6200005000 16.6999995000 + H 9.0799995000 7.9400005000 15.9899985000 + O 5.9099995000 13.0800005000 7.7399995000 + H 5.9899995000 14.0300005000 7.6099995000 + H 6.7499995000 12.8199995000 8.1199995000 + O 16.3699995000 5.3100005000 0.8399995000 + H 17.0099995000 5.2800005000 1.5599995000 + H 16.0399995000 6.2100005000 0.8599995000 + O 6.5299995000 12.5600015000 13.3799995000 + H 7.3799995000 12.8600005000 13.6899995000 + H 5.9499995000 13.3100005000 13.4899995000 + O 15.4499995000 7.6000005000 5.2399995000 + H 16.0599985000 7.0400005000 5.7199995000 + H 14.9199995000 6.9900005000 4.7199995000 + O 5.0199995000 10.6300005000 2.0999995000 + H 5.1299995000 9.8500005000 2.6499995000 + H 4.6099995000 10.3100005000 1.2999995000 + O 4.9899995000 17.3300005000 3.7399995000 + H 5.3799995000 16.8200015000 4.4499995000 + H 4.1499995000 17.6200005000 4.0899995000 + O 1.1399995000 17.0500015000 3.1099995000 + H 1.1799995000 16.5699995000 3.9399995000 + H 1.4499995000 16.4200005000 2.4599995000 + O 17.0299995000 10.4100005000 15.8799995000 + H 17.3799985000 10.5500005000 15.0099995000 + H 17.0499985000 9.4600005000 15.9999985000 + O 18.0799985000 7.7100005000 2.9499995000 + H 17.8399995000 7.6800005000 3.8699995000 + H 18.9999995000 7.4700005000 2.9399995000 + O 13.8399995000 13.3500005000 18.6099995000 + H 13.9699995000 13.4800015000 19.5500005000 + H 13.8299995000 12.4000005000 18.4999985000 + O 5.5199995000 15.8000015000 8.3000005000 + H 5.7999995000 15.2700005000 9.0500005000 + H 5.4099995000 16.6800005000 8.6599985000 + O 10.6099995000 5.9400005000 13.5599995000 + H 10.3699985000 6.4800005000 14.3199985000 + H 11.1399995000 6.5100005000 13.0199995000 + O 8.9199995000 0.3600005000 6.1799995000 + H 8.4399995000 -0.0699995000 5.4699995000 + H 9.7499995000 0.6200005000 5.7799995000 + O 5.3999995000 10.0500005000 13.1599995000 + H 5.7499995000 9.7600005000 14.0099995000 + H 5.7299995000 10.9400005000 13.0600005000 + O 12.0199995000 18.0300005000 2.9799995000 + H 11.3699995000 17.3999995000 3.2999995000 + H 12.4499995000 17.5699995000 2.2599995000 + O 11.4600005000 15.3900015000 18.5599985000 + H 11.9799995000 14.9600005000 17.8800005000 + H 10.5599995000 15.1399995000 18.3599995000 + O 7.4199995000 15.3600005000 2.0799995000 + H 8.2499995000 14.9099995000 1.9399995000 + H 6.8399995000 14.7000005000 2.4499995000 + O 16.3000005000 7.4200005000 9.3899995000 + H 15.5799985000 8.0000005000 9.6599995000 + H 16.5199995000 6.9200005000 10.1699995000 + O 7.2499995000 12.0800005000 2.0099995000 + H 7.2399995000 12.6100005000 2.8099995000 + H 6.5899995000 11.4000005000 2.1699995000 + O 1.0299995000 12.1900005000 8.1300005000 + H 0.8799995000 13.1000005000 7.8999995000 + H 1.9199995000 12.1700005000 8.4799995000 + O 3.5999995000 2.1700005000 11.8699985000 + H 4.3799995000 1.6800005000 12.1400005000 + H 2.8799995000 1.5500005000 11.9999985000 + O 3.0999995000 9.7399995000 15.8799995000 + H 2.7599995000 10.5400015000 16.2899995000 + H 3.2799995000 9.1499995000 16.6199995000 + O 12.9499995000 12.1200005000 3.6699995000 + H 12.0599995000 11.9099995000 3.4199995000 + H 13.2399995000 12.7800005000 3.0299995000 + O 17.2200005000 4.9700005000 3.3899995000 + H 17.3499995000 4.0500005000 3.6199995000 + H 16.3599995000 5.1900005000 3.7799995000 + O 4.9799995000 2.5500005000 17.4599995000 + H 5.3899995000 2.8100005000 18.3000005000 + H 4.0499995000 2.7500005000 17.5899995000 + O 5.1299995000 4.5500005000 2.9999995000 + H 5.1099995000 4.8200005000 3.9099995000 + H 4.2199995000 4.6300005000 2.6999995000 + O 11.6499995000 5.7400005000 2.0599995000 + H 11.7199995000 4.9200005000 1.5599995000 + H 10.7100005000 5.9600005000 2.0199995000 + O 12.1899995000 7.9800005000 15.7099995000 + H 11.3299995000 7.7800005000 16.0499985000 + H 12.7499995000 7.2900005000 16.0799985000 + O 1.9099995000 12.3800015000 16.9800005000 + H 1.5299995000 13.2600005000 17.0600005000 + H 2.8099995000 12.4899995000 17.3099985000 + O 6.3999995000 9.1100005000 4.1799995000 + H 6.6899995000 9.7800005000 4.7899995000 + H 6.4299995000 8.3000005000 4.6799995000 + O 12.3399995000 1.7100005000 16.8599995000 + H 12.5399995000 2.3800005000 16.2099995000 + H 12.0899995000 0.9400005000 16.3499995000 + O 15.8399995000 18.8300005000 1.0799995000 + H 15.6799995000 17.9200005000 0.8199995000 + H 15.3499995000 19.3500005000 0.4399995000 + O 7.9999995000 12.0000015000 5.4099995000 + H 8.8899995000 12.2000005000 5.1199995000 + H 8.0999995000 11.2000005000 5.9299995000 + O 9.2199995000 4.8700005000 17.6999995000 + H 9.5399995000 4.3700005000 18.4499995000 + H 8.6499995000 4.2600005000 17.2299985000 + O 11.3000005000 2.8800005000 3.8499995000 + H 11.2300005000 2.0500005000 4.3099995000 + H 11.9600005000 3.3700005000 4.3399995000 + O 18.6599985000 16.0700005000 6.9499995000 + H 17.7799995000 16.3800015000 6.6999995000 + H 18.8000005000 15.3100005000 6.3799995000 + O 14.6799995000 1.3800005000 18.2099995000 + H 15.3100005000 1.7200005000 17.5899995000 + H 13.8699995000 1.2600005000 17.6999995000 + O 16.6300005000 17.6600015000 5.6299995000 + H 16.2699995000 18.5200005000 5.8399995000 + H 17.0099995000 17.7500005000 4.7599995000 + O 8.2199995000 17.2500005000 10.5100005000 + H 8.3099995000 18.0200005000 9.9399995000 + H 8.9899995000 16.7199995000 10.3199995000 + O 17.6500005000 9.6400005000 10.8299985000 + H 18.5099995000 9.2100015000 10.9399995000 + H 17.6899995000 10.0100005000 9.9399995000 + O 13.9600005000 4.2600005000 0.4499995000 + H 14.8199995000 4.6600005000 0.4199995000 + H 14.0999995000 3.4000005000 0.8299995000 + O 2.9499995000 9.3300005000 5.1499995000 + H 3.3699995000 10.1600005000 5.3800005000 + H 2.7399995000 9.4200005000 4.2199995000 + O 8.4499995000 2.9300005000 6.9899995000 + H 8.0399995000 2.8700005000 7.8599995000 + H 7.8399995000 2.4700005000 6.4199995000 + O 11.1699995000 3.4000005000 0.2699995000 + H 11.5699985000 2.8700005000 0.9799995000 + H 11.3699995000 2.9200005000 -0.5200005000 + O 2.7799995000 7.8000005000 7.4099995000 + H 2.6499995000 8.2600005000 8.2299995000 + H 3.0799995000 8.4800005000 6.7999995000 + O 7.3299995000 18.2900015000 4.1099995000 + H 7.5799995000 18.6599995000 3.2599995000 + H 6.4099995000 18.0599995000 4.0199995000 + O 14.1300005000 10.6499995000 0.6099995000 + H 14.8399995000 10.1399995000 0.2399995000 + H 13.4700005000 10.0000005000 0.8599995000 + O 1.2099995000 7.7700005000 12.3399995000 + H 1.4399995000 7.0900005000 11.7199995000 + H 2.0499995000 8.1800005000 12.5699995000 + O 11.8299985000 11.5600005000 16.1099995000 + H 11.9600005000 10.6200005000 15.9899985000 + H 10.9899995000 11.6400015000 16.5399995000 + O 8.0899995000 5.5300005000 7.4599995000 + H 8.1799995000 4.6200005000 7.1999995000 + H 8.9399995000 5.9300005000 7.2499995000 + O 7.7299995000 0.4200005000 14.7499985000 + H 8.2899995000 0.0200005000 14.0799995000 + H 7.3299995000 -0.3299995000 15.1999995000 + O 12.9499995000 4.5500005000 5.5199995000 + H 13.1400005000 5.0800005000 6.2799995000 + H 13.3599995000 3.7000005000 5.6999995000 + O 4.0699995000 6.3200005000 4.8099995000 + H 4.8999995000 6.6000005000 5.1899995000 + H 3.4099995000 6.6600005000 5.4099995000 + O 17.9799985000 2.5400005000 4.1599995000 + H 18.6099995000 2.6900005000 4.8599995000 + H 17.3899985000 1.8700005000 4.4999995000 + O 17.0799985000 6.1600005000 7.1699995000 + H 16.8800005000 5.2500005000 7.3999995000 + H 16.6999995000 6.6700005000 7.8899995000 + O 16.8999985000 14.2400005000 2.5999995000 + H 17.0899995000 13.3000015000 2.6999995000 + H 17.2899995000 14.4600005000 1.7499995000 + O 13.4599995000 7.9000005000 13.4099995000 + H 13.8999995000 8.7400005000 13.4799995000 + H 12.9399995000 7.8500005000 14.2199995000 + O 2.0399995000 15.1000005000 1.5099995000 + H 2.5299995000 14.9800005000 0.6899995000 + H 2.5499995000 14.6200005000 2.1599995000 + O 16.2099985000 2.5200005000 16.2799995000 + H 16.8599995000 2.8300005000 16.9100005000 + H 16.1699995000 3.2100005000 15.6199985000 + O 17.4499995000 10.7600005000 13.2799995000 + H 17.7799995000 10.2800005000 12.5299985000 + H 17.4199995000 11.6700005000 12.9799995000 + O 10.0899995000 0.6300005000 12.1299995000 + H 9.9099995000 1.3700005000 12.7099995000 + H 9.5399995000 0.7800005000 11.3599995000 + O 2.5199995000 6.8700005000 2.4499995000 + H 2.6599995000 6.7700005000 3.3899995000 + H 2.9799995000 7.6900005000 2.2299995000 + O 8.6899995000 9.5900005000 6.4999995000 + H 8.8899995000 9.0200005000 5.7599995000 + H 9.4699995000 9.5500005000 7.0499995000 + O 2.9699995000 15.4200005000 6.9399995000 + H 3.7199995000 15.2900015000 7.5299995000 + H 2.6799995000 16.3199995000 7.1099995000 + O 15.6799995000 8.1100005000 0.8099995000 + H 14.9800005000 8.0800005000 1.4499995000 + H 16.4700005000 8.3200005000 1.3199995000 + O 3.4899995000 3.0400005000 5.4799995000 + H 2.9299995000 3.4700005000 6.1299995000 + H 2.9699995000 3.0500005000 4.6799995000 + O 7.0299995000 12.9600015000 18.4299995000 + H 7.3999995000 13.8400005000 18.4799985000 + H 7.1899995000 12.5600015000 19.2799995000 + O 2.5299995000 0.5900005000 18.3999985000 + H 2.5899995000 0.6600005000 19.3499995000 + H 2.4799995000 1.5000005000 18.0999995000 + O 16.1399985000 5.0200005000 15.0599995000 + H 16.7799995000 5.6200005000 15.4499995000 + H 15.2999995000 5.3300005000 15.3699995000 + O 0.2599995000 10.1200005000 17.7899995000 + H -0.0600005000 9.8300005000 16.9299995000 + H 0.5099995000 11.0400005000 17.6500005000 + O 10.9700005000 6.1500005000 7.5799995000 + H 11.8799995000 6.2400005000 7.8800005000 + H 11.0099995000 6.3700005000 6.6499995000 + O 11.0699995000 16.1100005000 14.7899995000 + H 11.5999995000 15.3800005000 14.4999985000 + H 11.3000005000 16.2300015000 15.7099995000 + O 1.1599995000 14.8000015000 4.8499995000 + H 1.0199995000 13.8500005000 4.8599995000 + H 1.8499995000 14.9500005000 5.4999995000 + O 8.9099995000 12.1100005000 16.4199995000 + H 8.9299995000 12.8500005000 15.8299985000 + H 8.3699985000 12.4000005000 17.1599985000 + O 18.4000005000 10.2600005000 1.2099995000 + H 18.6399985000 10.3500005000 0.2899995000 + H 17.8199985000 11.0100005000 1.3799995000 + O 4.4899995000 13.1200005000 17.1899995000 + H 5.3299995000 12.9300005000 17.6099995000 + H 4.7199995000 13.3400005000 16.2799995000 + O 4.5299995000 14.3600005000 14.6400005000 + H 3.7599995000 14.3900005000 14.0799995000 + H 4.4399995000 15.1200005000 15.2099995000 + O 10.3800005000 0.2900005000 0.4699995000 + H 10.0999995000 -0.6299995000 0.5499995000 + H 9.5999995000 0.8000005000 0.6799995000 + O 1.7699995000 9.7600005000 2.8799995000 + H 0.8499995000 9.5100005000 2.8699995000 + H 1.9799995000 9.9300005000 1.9599995000 + O 10.5999995000 12.2200005000 5.5499995000 + H 11.0399995000 12.7700005000 6.1899995000 + H 10.8599995000 11.3300005000 5.7699995000 + O 0.3899995000 2.7200005000 6.7399995000 + H 0.7299995000 2.2000005000 7.4699995000 + H 0.1699995000 3.5700005000 7.1299995000 + O 12.6899995000 5.2700005000 17.2099995000 + H 13.2599995000 4.9500005000 17.9199995000 + H 11.7999995000 5.0500005000 17.4899985000 + O 16.5500005000 0.0500005000 14.3499995000 + H 16.3199985000 0.7800005000 13.7699995000 + H 16.5299995000 0.4200005000 15.2199995000 + O 17.6199995000 6.8900005000 16.6799995000 + H 18.1400005000 7.1900005000 15.9299995000 + H 18.1400005000 7.1400005000 17.4599995000 + O 1.8899995000 18.6000005000 11.2799985000 + H 2.2599995000 18.1900005000 12.0599995000 + H 1.8999995000 17.9099995000 10.6300005000 + O 0.7299995000 8.6900005000 15.1399995000 + H 1.6199995000 9.0200005000 15.1999995000 + H 0.6099995000 8.5000005000 14.2199995000 + O 18.9000005000 7.6800005000 5.8499995000 + H 18.4099985000 7.0000005000 6.3199995000 + H 19.5600005000 7.2100005000 5.3499995000 + O 11.1699995000 3.0200005000 7.8999995000 + H 11.0599995000 3.9500005000 7.6899995000 + H 10.5099995000 2.5700005000 7.3799995000 + O 11.8999985000 17.6300015000 12.4899995000 + H 11.2399985000 18.3400005000 12.5299985000 + H 11.5899995000 16.9899995000 13.1499995000 + O 8.0399995000 2.8100005000 11.4899985000 + H 7.7499995000 3.3000005000 12.2599995000 + H 8.7199995000 3.3600005000 11.0899995000 + O 18.7599995000 10.2900015000 6.4499995000 + H 19.2799995000 10.8100005000 7.0599995000 + H 18.9700005000 9.3800005000 6.6699995000 + O 17.2399985000 11.9200015000 8.6399995000 + H 18.1799995000 11.8000005000 8.6799995000 + H 16.9900005000 11.6700005000 7.7499995000 + O 14.5599995000 1.8300005000 6.2399995000 + H 14.6299995000 1.3800005000 5.3999995000 + H 14.1499995000 1.1800005000 6.8199995000 + O 17.2599995000 12.2399995000 17.9299995000 + H 16.4299995000 12.1800005000 18.4299995000 + H 17.0600005000 11.8100005000 17.0899995000 + O 12.9199995000 8.4400005000 1.6999995000 + H 12.9199995000 8.6200005000 2.6399995000 + H 12.4599995000 7.6100005000 1.6199995000 + O 19.0299995000 4.4600005000 9.1999995000 + H 18.9600005000 3.5300005000 9.4099995000 + H 18.6999995000 4.9000005000 9.9899995000 + O 4.5799995000 16.3600005000 16.8199985000 + H 4.7099995000 16.1200005000 17.7399985000 + H 4.0999995000 17.1900005000 16.8499995000 + O 6.7799995000 1.2100005000 1.0099995000 + H 6.9299995000 2.1500005000 0.8999995000 + H 5.8299985000 1.1200005000 0.9899995000 + O 7.7299995000 6.0900005000 1.6599995000 + H 7.0499995000 6.3700005000 2.2699995000 + H 8.5199995000 6.0500005000 2.1999995000 + O 5.7299995000 0.6000005000 11.7499985000 + H 5.9299995000 -0.2899995000 11.4599995000 + H 6.5499995000 0.9200005000 12.1400005000 + O 13.8299995000 14.2600005000 2.2599995000 + H 13.5099995000 15.1399995000 2.4499995000 + H 14.7200005000 14.2400005000 2.5999995000 + O 9.5099995000 4.9000005000 9.8099995000 + H 8.7299995000 5.1000005000 9.2899995000 + H 10.2499995000 5.1600005000 9.2599995000 + O 6.4599995000 7.1800005000 5.9799995000 + H 6.9699995000 6.7200005000 6.6399995000 + H 5.9399995000 7.8100005000 6.4699995000 + O 3.3399995000 0.2000005000 5.5199995000 + H 3.3499995000 1.1500005000 5.3800005000 + H 2.4099995000 -0.0199995000 5.6199995000 + O 3.6799995000 17.1200005000 13.2999995000 + H 3.7699995000 17.9400005000 13.7899995000 + H 4.5399995000 16.9899995000 12.8899995000 + O 12.0599995000 2.7400005000 10.5399985000 + H 11.6599995000 2.5100005000 9.7099995000 + H 11.3399995000 2.8900005000 11.1299995000 + O 18.9999995000 15.8200005000 13.4799995000 + H 19.2199985000 16.6200005000 13.9399995000 + H 18.4399995000 16.1100005000 12.7499995000 + O 6.6799995000 2.5900005000 9.0999995000 + H 6.8399995000 2.7100005000 10.0399995000 + H 5.7299995000 2.5000005000 9.0399995000 + O 13.5099995000 15.1399995000 16.5999995000 + H 13.7399985000 14.3700005000 17.1300005000 + H 14.0299995000 15.0500005000 15.7999995000 + O 10.8599995000 15.9099995000 4.1399995000 + H 10.0500005000 16.2399995000 4.5399995000 + H 10.5699985000 15.1899995000 3.5699995000 + O 10.0799995000 15.6900005000 9.4799995000 + H 10.6799995000 15.3199995000 8.8199995000 + H 10.2399985000 15.1700005000 10.2699995000 + O 0.8399995000 16.5500015000 9.4499995000 + H 0.5199995000 16.4900015000 8.5499995000 + H 0.0599995000 16.7100015000 9.9799985000 + O 16.3000005000 14.7700005000 5.4499995000 + H 16.6300005000 14.6000005000 4.5699995000 + H 16.0299995000 15.6900005000 5.4199995000 + O 0.2299995000 4.3100005000 12.1799995000 + H 1.1199995000 4.6400005000 12.0799985000 + H 0.3199995000 3.3600005000 12.1299995000 + O 6.7699995000 7.2300005000 17.9699985000 + H 7.2999995000 6.9500005000 18.7099995000 + H 7.2899995000 7.9100005000 17.5299995000 + O 6.4099995000 3.9700005000 0.7099995000 + H 7.1599995000 4.5200005000 0.4899995000 + H 6.1799995000 4.2300005000 1.5999995000 + O 15.6999985000 3.8000005000 7.9999985000 + H 15.3800005000 3.0000005000 7.5999995000 + H 15.3499995000 3.8000005000 8.8899995000 + O 11.6300005000 13.7000005000 11.2599995000 + H 11.3000005000 13.7000005000 12.1499985000 + H 12.3899995000 13.1000005000 11.2799985000 + O 17.8199985000 13.4099995000 12.5999995000 + H 17.8399995000 13.6900005000 11.6899995000 + H 18.1300005000 14.1700005000 13.0999995000 + O 13.7699995000 13.4200005000 6.0999995000 + H 13.4399995000 12.9600015000 5.3199995000 + H 14.6899995000 13.5900005000 5.8999995000 + O 5.9499995000 13.4899995000 4.2899995000 + H 5.9499995000 14.3300005000 4.7499995000 + H 6.5599995000 12.9400005000 4.7799995000 + O 2.1399995000 10.0299995000 10.4999985000 + H 1.9399995000 10.6599995000 11.1899995000 + H 2.4299995000 9.2500015000 10.9499985000 + O 2.4999995000 5.4400005000 11.0699995000 + H 3.3899995000 5.1300005000 11.2299985000 + H 2.3599995000 5.3300005000 10.1399995000 + O 1.7399995000 15.0600015000 17.5199995000 + H 2.6699995000 15.0900005000 17.2999985000 + H 1.4599995000 15.9700005000 17.5099995000 + O 17.8399995000 18.3600005000 3.2199995000 + H 18.6699995000 17.8999995000 3.1199995000 + H 17.4499995000 18.3700005000 2.3499995000 + O 12.9799995000 1.4600005000 1.6499995000 + H 13.3699995000 1.3300005000 0.7899995000 + H 12.2899995000 0.7800005000 1.7099995000 + O 13.2299995000 16.7999995000 1.0699995000 + H 12.6199995000 16.3899995000 0.4599995000 + H 14.0199995000 16.9499985000 0.5499995000 + O 17.4599985000 17.0700015000 11.6499995000 + H 16.5999995000 16.7500005000 11.9099995000 + H 17.3099985000 17.9500005000 11.3199995000 + O 4.5299995000 18.7300015000 7.8899995000 + H 4.3099995000 18.7199995000 6.9599995000 + H 4.3799995000 19.6299995000 8.1699995000 + O 12.0599995000 17.1700005000 6.4499995000 + H 12.3199995000 16.5000005000 5.8199995000 + H 11.1599985000 16.9300005000 6.6699995000 + O 8.4399995000 0.3900005000 8.8299995000 + H 7.8099995000 1.0800005000 9.0399995000 + H 8.4099985000 0.3200005000 7.8800005000 + O 13.6999995000 6.1200005000 7.9999985000 + H 14.4499985000 5.5300005000 7.9199995000 + H 13.9699995000 6.7700005000 8.6399995000 + O 18.8699995000 7.5700005000 0.1399995000 + H 18.6599985000 7.7300005000 1.0599995000 + H 19.0299995000 8.4400005000 -0.2200005000 + O 13.6699995000 0.3200005000 11.3099995000 + H 13.2599995000 1.1600005000 11.1199995000 + H 12.9799995000 -0.1999995000 11.7199995000 + O 1.5499995000 17.6399995000 16.4599995000 + H 1.3099995000 18.0000005000 15.6099995000 + H 1.5999995000 18.4000015000 17.0500005000 + O 3.8199995000 8.2900015000 11.8599995000 + H 4.3699995000 8.0700005000 11.1099995000 + H 4.3199995000 8.9600005000 12.3399995000 + O 3.9999995000 13.1700015000 2.3099995000 + H 4.4499995000 13.3000015000 3.1499995000 + H 4.1299995000 12.2399995000 2.1099995000 + O 15.9099985000 2.6500005000 12.8999995000 + H 15.2199995000 2.7500005000 12.2399995000 + H 15.8599995000 3.4500005000 13.4299995000 + O 0.3499995000 18.3600005000 14.1999995000 + H -0.5600005000 18.5699995000 14.4699995000 + H 0.5099995000 18.9100015000 13.4399995000 + O 2.1999995000 3.3200005000 17.6899995000 + H 1.9299995000 3.9300005000 18.3800005000 + H 1.4499995000 3.2900005000 17.0899995000 + O 14.7200005000 0.4600005000 3.6199995000 + H 13.8699995000 0.6800005000 3.2499995000 + H 15.2699995000 0.2100005000 2.8699995000 + O 3.8999995000 2.3300005000 8.9699995000 + H 4.0499995000 2.5400005000 9.8899995000 + H 3.7699995000 3.1800005000 8.5499995000 + O 11.3699995000 0.5500005000 5.2099995000 + H 11.6300005000 0.2700005000 4.3299995000 + H 11.7499995000 -0.1099995000 5.7999995000 + O 6.1899995000 2.4900005000 5.1299995000 + H 5.3399995000 2.8900005000 5.3199995000 + H 6.0199995000 1.9100005000 4.3899995000 + O 14.5199995000 10.4300005000 13.4399995000 + H 14.3499995000 11.3500005000 13.6299995000 + H 15.4799995000 10.3700005000 13.3999985000 + O 1.0199995000 18.2700005000 5.7299995000 + H 0.3299995000 17.9799995000 5.1399995000 + H 0.8499995000 17.8000015000 6.5499995000 + O 18.5099995000 1.6500005000 12.3899995000 + H 17.6699995000 1.9500005000 12.7499995000 + H 18.2799995000 1.3600005000 11.4999995000 + O 14.6899995000 3.3500005000 10.4499995000 + H 14.8199995000 4.1600005000 10.9499985000 + H 13.8399995000 3.0300005000 10.7199995000 + O 3.7299995000 12.0299995000 5.8899995000 + H 4.5099995000 12.4099995000 6.2899995000 + H 3.2999995000 12.7600005000 5.4499995000 + O 8.9499995000 16.7399995000 6.9499995000 + H 9.1399995000 17.6700005000 7.0199995000 + H 8.9199995000 16.4300005000 7.8599995000 + O 16.3599995000 14.0500005000 10.3699995000 + H 16.8199985000 13.5500015000 9.6799995000 + H 16.1999995000 14.9099995000 9.9599995000 + O 16.2300005000 0.8100005000 10.6999995000 + H 15.4399995000 0.2900005000 10.8299985000 + H 15.9299995000 1.7100005000 10.6799995000 + O 2.3099995000 14.0400015000 9.9399995000 + H 2.1899995000 13.9399995000 10.8799995000 + H 2.2299995000 14.9800005000 9.7799995000 + O 12.7699995000 3.6700005000 14.7999995000 + H 13.2299995000 4.1100005000 14.0799995000 + H 12.6499995000 4.3600005000 15.4699995000 + O 7.5499995000 4.8000005000 13.6899995000 + H 8.3699985000 5.2700005000 13.5399995000 + H 7.6499995000 4.4100005000 14.5599995000 + O 1.0499995000 1.9200005000 9.6899995000 + H 1.9499995000 1.9100005000 9.3699995000 + H 0.9099995000 1.0400005000 10.0500005000 + O 2.5899995000 4.8700005000 8.2699995000 + H 1.6599995000 4.7600005000 8.4399995000 + H 2.6499995000 5.6300005000 7.6899995000 + O 12.0199995000 13.5500015000 14.2199995000 + H 11.9299995000 12.8800005000 14.9099985000 + H 12.8399995000 13.3500005000 13.7799985000 + O 7.9899995000 9.4500005000 16.3200005000 + H 7.1399995000 9.6800005000 15.9399995000 + H 8.4499995000 10.2900015000 16.3900005000 + O 16.1699995000 10.6000005000 4.9599995000 + H 17.0499985000 10.5600005000 5.3199995000 + H 15.8799995000 9.6800005000 4.9599995000 + O 8.8400005000 14.4099995000 14.4699995000 + H 8.3800005000 15.2300005000 14.6799995000 + H 9.7599995000 14.6700005000 14.3800005000 + O 5.1799995000 14.3000005000 10.7999995000 + H 5.2499995000 13.4300005000 11.1899995000 + H 4.2699995000 14.3600005000 10.5299995000 + O 4.5399995000 0.2300005000 14.6599995000 + H 4.1299995000 0.4300005000 15.4999985000 + H 5.1799995000 0.9400005000 14.5499995000 + O 15.6400005000 16.0100005000 18.8699995000 + H 16.1399985000 15.3800005000 19.3699995000 + H 15.5699985000 15.6200005000 17.9899985000 + O 14.6299995000 5.3200005000 12.5399995000 + H 15.5299995000 5.5700005000 12.7899985000 + H 14.1499995000 6.1500005000 12.5599995000 + O 10.4799995000 3.0200005000 13.2199995000 + H 11.0099995000 2.8000005000 13.9999995000 + H 10.6099995000 3.9700005000 13.1199985000 + 632 + i = 2, time = 2.000, E = -3625.8762916211 + O 11.6768922496 10.9075617600 10.0064206974 + C 12.9594230580 10.3392120422 10.0555971597 + H 13.3280383563 10.5415024630 11.1277834800 + C 10.7428905329 10.0190940961 10.5594611477 + H 10.7778034728 10.1014726606 11.6876817949 + H 10.7319654312 8.3056715612 9.1969857656 + C 11.2734266562 8.5798181092 10.1156772197 + O 10.9628195228 7.5706204641 11.1153034335 + H 10.0880852226 7.1867704531 10.8457096247 + C 7.2966585164 10.4190953069 9.4129563005 + N 7.7059115093 11.7274866038 9.3625058980 + C 9.0129631218 11.6824528252 9.7193921227 + H 9.6280507502 12.5455637957 9.8845379315 + N 9.4109758064 10.3634189510 9.9764532880 + N 5.9432582146 8.4966223950 9.4670825552 + C 7.0810569754 7.7213994547 9.8343569761 + H 7.0135317378 6.6617683975 9.9080763257 + N 8.2672691327 8.2372979042 10.0804021019 + C 8.3530385240 9.5467243249 9.8336129016 + C 6.0251820228 9.8252797839 9.1731291910 + N 4.9521136352 10.5638161696 8.8633062612 + H 4.1183171421 10.0531780566 9.0356782422 + H 4.9368323701 11.5478006289 8.7597988178 + H 12.8416236433 8.6162111134 8.7067377269 + C 12.7563583929 8.8217229453 9.8138569405 + O 13.6851428084 8.0076163307 10.5351293072 + H 13.3573240390 7.6482710708 11.4128760056 + C 13.8767359997 11.1036791242 9.0280904130 + H 14.9044248392 10.8862479354 9.2848460140 + H 13.6889681546 12.1692583211 9.2062753589 + O 13.7988902156 10.6387526230 7.6639573308 + H 14.6241763600 10.9177924072 7.1940613092 + O 15.6374389535 16.5715281992 15.2178886544 + H 14.9245849984 17.0384486909 15.6703947047 + H 16.0453704470 17.2413306858 14.6440478318 + O 2.3720666278 14.9328281710 12.4476483526 + H 2.8809799141 15.7447382199 12.6565183998 + H 1.4636066633 15.1484924928 12.7253715441 + O 9.4825421022 4.6521171228 3.4109738048 + H 10.2074444221 3.9515063680 3.4443653819 + H 8.6940638107 4.1320710946 3.4981266784 + O 15.6178127786 13.8598334837 14.6735325604 + H 16.4340360015 13.3455080115 14.5201597132 + H 15.9673342883 14.7633293982 14.8755369217 + O 0.7599053290 12.1449837014 4.4247475693 + H 0.2247428701 11.6594859703 5.0275503764 + H 1.2334926163 11.4437854809 3.9187302623 + O 0.6962393229 5.5185713745 4.3535819226 + H -0.1788977024 5.4752745024 3.8807489545 + H 1.2625908462 4.9106908308 3.8509195545 + O 6.8184767421 16.4482525839 15.1030346793 + H 6.4646438574 16.2477753816 14.1971073571 + H 6.0276294536 16.4967402526 15.6534088967 + O 17.8427811626 4.1764937739 17.7206411123 + H 17.1531939455 4.4429849498 18.3516240640 + H 18.2262776565 5.0350326520 17.4089719004 + O 1.6365660484 5.5860385565 0.2330762074 + H 1.0138629081 6.3640498911 0.1113355395 + H 2.0636332528 5.8376256009 1.0521241072 + O 17.3979588724 6.3160356406 11.9875263223 + H 18.1575693118 6.8998193471 11.8837453080 + H 17.9010950993 5.4382206465 12.2185772457 + O 11.1897353614 6.9713663879 4.8234851602 + H 11.0343383765 6.5136886993 3.9664307722 + H 11.8502244712 7.6483821605 4.5665935700 + O 2.9916387084 9.6854480473 0.2737128240 + H 3.4945056671 9.0039712050 -0.2062316206 + H 2.1276232720 9.7879723612 -0.1498706151 + O 18.8591691890 2.0269644975 0.7779333552 + H 18.2352944835 1.9549512842 1.4982307968 + H 18.3380644578 2.3777724657 0.0607221814 + O 13.7811797233 18.7930881165 7.8033446356 + H 13.5506286454 18.7478716842 8.7650602213 + H 13.1326184935 18.2211229578 7.4133079804 + O 8.6430828197 15.2220279494 17.9257859901 + H 8.2842542678 15.2711695029 17.0122909461 + H 8.2553755640 16.0477753010 18.3368458455 + O 14.3622071502 13.0966763716 12.2792970308 + H 15.0747914778 13.2425038813 11.5840729751 + H 14.7939284639 13.5289753305 13.0937749814 + O 14.1572624345 6.0936667159 3.4571441717 + H 13.7472554369 5.4976509185 4.1213099373 + H 13.7731662413 5.7775861022 2.5888021307 + O 4.9515727884 15.5231955753 0.4231155485 + H 4.8202459042 14.6446097415 0.7757961528 + H 5.4629051846 15.9405514306 1.1168554661 + O 5.5851143518 10.3669682247 15.9491523313 + H 4.6223113549 10.3347918983 15.7888351038 + H 5.7396530088 11.0354840420 16.6017997712 + O 10.2949991231 14.0630294603 2.2021352271 + H 11.1300821682 14.4893784159 1.8336684374 + H 10.1156500914 13.2308948393 1.6671020275 + O 4.0993767396 7.9117698477 17.7302976363 + H 4.9957943466 7.7507270520 17.6252341601 + H 3.6585111304 7.0693547458 17.7501369029 + O 18.4284214588 14.9824551977 0.3241550157 + H 18.5239500611 14.6314979456 -0.5295641048 + H 19.3138653803 14.8258293950 0.8032398971 + O 11.4031424084 9.6592046065 6.7722479261 + H 11.8155787450 8.9145057213 6.2375156185 + H 12.1541018809 10.0698036888 7.2250833685 + O 7.6472603778 3.0460294228 16.0557913158 + H 7.9032544525 2.1851863243 15.6945879945 + H 6.6613401778 2.9871063529 16.2777110019 + O 6.3651425363 16.5377475881 12.4059488771 + H 5.9184518483 15.8603456963 11.8999240858 + H 7.1105337405 16.8288438810 11.7568113548 + O 2.0585178269 3.7468597502 2.6945624787 + H 1.6193028654 4.0701951394 1.9219024995 + H 1.9553850357 2.7635337141 2.8017932568 + O 6.2723405715 15.8909749882 5.7201203439 + H 5.8270885236 15.9072380504 6.5760834877 + H 7.1816057455 16.0215723302 5.9753505601 + O 2.1419459419 0.6927200060 2.1221841544 + H 2.0958245377 -0.2221355146 2.3191426500 + H 1.2159413011 1.0426377197 2.0401691028 + O 16.1927832976 11.4815583009 2.4892650801 + H 15.9253805359 11.2432907727 3.4206191627 + H 15.4673509207 11.1149084143 1.9374850856 + O 11.6533434206 13.9875436915 8.1195754511 + H 11.7946907412 13.2088842279 8.7511862221 + H 12.4572383493 13.9349973924 7.5357816667 + O 13.0528844626 8.9439092618 4.4919123494 + H 13.2295244056 9.9132415929 4.5230845649 + H 13.9400256888 8.5054549654 4.7277565189 + O 14.3402957712 16.2630741415 11.7771477073 + H 13.7440144522 16.9968151376 12.0560608764 + H 13.8154548985 15.4470826047 11.8684033894 + O 7.8476675072 17.4480029594 0.6235965913 + H 7.3697322089 18.3212503353 0.7096081338 + H 7.5119624773 16.8932630777 1.4395320162 + O 9.6860421473 7.2022087722 16.0660018181 + H 9.3015225360 6.5774636007 16.7130774383 + H 9.1010528254 8.0107711075 16.0216920746 + O 5.9010595881 13.0841016384 7.7438491487 + H 5.9743822614 14.0516870331 7.6192370220 + H 6.7195193745 12.8016297538 8.1421873056 + O 16.3741770961 5.3032427343 0.8567185509 + H 17.0045822429 5.3029672924 1.5649901134 + H 16.0929736451 6.2527720309 0.8483874221 + O 6.5310194418 12.5660065561 13.3834776016 + H 7.4056179725 12.8760464953 13.7056728990 + H 5.9018118046 13.3271399697 13.5208904731 + O 15.4463368663 7.6010848303 5.2280650088 + H 16.0657589979 7.0057797840 5.7747813196 + H 14.9178329992 6.9699534871 4.6870070631 + O 5.0305767551 10.6363182842 2.0920288964 + H 5.1250451954 9.7952744765 2.6944903137 + H 4.5438199611 10.2895167879 1.3122764575 + O 5.0020990469 17.3181493279 3.7239503447 + H 5.3355680577 16.7709965000 4.4686807678 + H 4.1549944627 17.6484108152 4.0811344258 + O 1.1363734808 17.0376008700 3.1175044646 + H 1.1918559363 16.5503204799 3.9583372713 + H 1.3930856174 16.3785472711 2.4258941885 + O 17.0359908150 10.4018777604 15.8942336566 + H 17.3718308365 10.5707118192 14.9636315677 + H 17.0466437486 9.4637876868 16.0046109515 + O 18.0764400080 7.7177301256 2.9348610991 + H 17.8523976418 7.6636663775 3.9416226403 + H 18.9787173700 7.4246781476 2.8885815956 + O 13.8279247053 13.3530861500 18.6022953699 + H 13.9923459076 13.4889528928 19.5076469851 + H 13.8670064084 12.3806703461 18.5178857240 + O 5.5171028704 15.8081433577 8.3045645305 + H 5.7815124170 15.3214149349 9.0616858327 + H 5.4010238021 16.6564389577 8.6735093780 + O 10.6345086576 5.9350874924 13.5733011914 + H 10.3747753794 6.4756817067 14.3552893487 + H 11.1664676110 6.5428354624 13.0444660517 + O 8.9254205406 0.3649171133 6.1910007801 + H 8.3758114184 -0.0683685168 5.4350478849 + H 9.7821771791 0.6230136823 5.7280129979 + O 5.4085148627 10.0550743388 13.1596920203 + H 5.7102365011 9.7676110419 14.0126803771 + H 5.7366360747 10.9760112233 13.0603959184 + O 12.0199986535 18.0430226070 2.9642281436 + H 11.3812284641 17.3707326568 3.3570142751 + H 12.4858382893 17.5257004540 2.2417693507 + O 11.4578222120 15.3884913844 18.5658066402 + H 12.0196619463 14.9217161455 17.9131045414 + H 10.5133126545 15.1483181965 18.3371882471 + O 7.4184521382 15.3493704762 2.0734348199 + H 8.3118402422 14.8986977193 2.0098810915 + H 6.8437305341 14.6763327183 2.4847307114 + O 16.2813134264 7.4347757660 9.3880295476 + H 15.5794191147 8.0182625652 9.6313716704 + H 16.5356531011 6.9310979899 10.2099398248 + O 7.2508056173 12.0847550269 2.0189556866 + H 7.2298785493 12.6163056957 2.8294095073 + H 6.6048899573 11.3956114995 2.2257732150 + O 1.0304389219 12.1846709629 8.1460882518 + H 0.8560951389 13.1449711212 7.9260597319 + H 1.9617984423 12.1533430163 8.4665789192 + O 3.5974639990 2.1603833568 11.8609170664 + H 4.4242497336 1.7080644689 12.1374037896 + H 2.8767160739 1.5013512563 12.0158519684 + O 3.1079600125 9.7416391448 15.8737568646 + H 2.7574285102 10.5355992180 16.2989670452 + H 3.2883608957 9.1297103404 16.6087867903 + O 12.9502371358 12.1182481721 3.6603128101 + H 11.9838067267 11.8712654021 3.4080418954 + H 13.2541476993 12.7634247632 2.9975251280 + O 17.2139781451 4.9894034801 3.3915927396 + H 17.3502848479 4.0407695966 3.6341874889 + H 16.3220839561 5.2271225837 3.7373013378 + O 4.9838476614 2.5480376501 17.4649035329 + H 5.4021070110 2.8259085133 18.3345474228 + H 4.0632637286 2.8028220959 17.5616190006 + O 5.1212529698 4.5504483463 3.0158997551 + H 5.0341753015 4.8666758074 3.8991971997 + H 4.2053633486 4.6160912360 2.7014890352 + O 11.6527600978 5.7544083970 2.0678514144 + H 11.7120406087 4.9402715602 1.5571832769 + H 10.7008207201 5.9595592932 2.0309824835 + O 12.2062931804 7.9806991658 15.7064153506 + H 11.3190771178 7.7264221253 16.0964847652 + H 12.7988583557 7.2409724373 16.0658232485 + O 1.9186986882 12.3759496783 16.9814914871 + H 1.5436101690 13.2975850385 17.0430027225 + H 2.8063955325 12.5286559743 17.3542031460 + O 6.3896225499 9.1098179701 4.1927395021 + H 6.6526089779 9.8447889669 4.8458929685 + H 6.4129834074 8.2551879233 4.7155041223 + O 12.3562250762 1.7116798473 16.8579686541 + H 12.5303068054 2.3780711457 16.1943776152 + H 12.0766684179 0.9507457638 16.3028886628 + O 15.8327715932 18.8326798233 1.0803245566 + H 15.6677927340 17.9110590955 0.7897622681 + H 15.3146732328 19.3471522717 0.4145154601 + O 7.9813782544 12.0078835162 5.4169812942 + H 8.9289496593 12.2645182540 5.1049588215 + H 8.1404994837 11.1934607202 5.9730320191 + O 9.2300736846 4.8739010368 17.6993494535 + H 9.5639175595 4.3309951653 18.4414182149 + H 8.6458465479 4.2029292426 17.2146185738 + O 11.3006127201 2.8653279970 3.8530229873 + H 11.2172524389 2.0317465285 4.3550348634 + H 11.9532474072 3.3102387835 4.4000371632 + O 18.6578822345 16.0853177358 6.9502789577 + H 17.7761885229 16.3898410626 6.6887594484 + H 18.8069870932 15.2918078642 6.3578666181 + O 14.6804193160 1.3836150281 18.2233357457 + H 15.3237557166 1.7542517825 17.5708960427 + H 13.8460315989 1.2735425329 17.6969615391 + O 16.6148995962 17.6533963995 5.6334084774 + H 16.2432917742 18.5158964313 5.8606472532 + H 16.9693893796 17.7992384935 4.7276561850 + O 8.2017283969 17.2404592725 10.5191884671 + H 8.2970871041 18.0343659525 9.9541810013 + H 9.0399244296 16.7115688659 10.2755501273 + O 17.6546052005 9.6249731921 10.8333374553 + H 18.5694975067 9.1924327627 10.9244342514 + H 17.6576196195 10.0068836112 9.9791155538 + O 13.9625505613 4.2658487925 0.4501684426 + H 14.8345824568 4.6913460754 0.4436064463 + H 14.1097559334 3.3459432784 0.8267066264 + O 2.9620613308 9.3410130464 5.1363026984 + H 3.3733809645 10.1591109980 5.3723335197 + H 2.6585900045 9.3664640333 4.1810337598 + O 8.4574612922 2.9268904817 6.9958597333 + H 8.0441890996 2.8977463366 7.8876247909 + H 7.8398460914 2.4609443849 6.4093775233 + O 11.1681082429 3.3994875371 0.2843588327 + H 11.5721938857 2.8329443652 1.0522220909 + H 11.3503373743 2.9381084453 -0.5550785514 + O 2.7911490922 7.8081691088 7.3908486704 + H 2.6085812135 8.2520408847 8.2386141905 + H 3.0766492975 8.5090111200 6.8038242529 + O 7.3266637798 18.2946395503 4.1118367031 + H 7.5784491593 18.6607630371 3.2743457810 + H 6.3701029599 18.0668457048 4.0610451670 + O 14.1265029131 10.6583298212 0.5963777558 + H 14.8819727693 10.1554900186 0.2268216193 + H 13.4443305160 9.9456396972 0.8660235212 + O 1.2167579277 7.7666448694 12.3438263062 + H 1.4396692890 7.0415829859 11.7476592115 + H 2.0339764328 8.1619947174 12.5580434805 + O 11.8298330369 11.5611709956 16.1169826352 + H 11.9681767967 10.5962724213 15.9885564924 + H 10.9293740129 11.6178678188 16.5409031784 + O 8.0986938552 5.5281023577 7.4684456850 + H 8.1746548948 4.5930001279 7.1930333790 + H 8.9900674682 5.9074064423 7.2964399721 + O 7.7270711271 0.4182701191 14.7381637559 + H 8.2985318980 0.0077445153 14.0648987388 + H 7.3274882765 -0.3262154218 15.2141283283 + O 12.9407917510 4.5513679045 5.5180517479 + H 13.1534235393 5.1192897955 6.3113972091 + H 13.4015013660 3.6863468831 5.7024805254 + O 4.0719180653 6.3262178645 4.8156727095 + H 4.9237976625 6.6156067446 5.1873201068 + H 3.4255192522 6.6617109652 5.4510058492 + O 17.9741217029 2.5174229290 4.1637782495 + H 18.6655520868 2.7083559013 4.8733949239 + H 17.3745879541 1.8720876355 4.4679767253 + O 17.0920636210 6.1595530979 7.1740023627 + H 16.8678817218 5.2271355640 7.3541002652 + H 16.6971712784 6.6915891145 7.9100602567 + O 16.9010036177 14.2587416812 2.5910209325 + H 17.0494469627 13.3074853094 2.7313457587 + H 17.3494333062 14.4717578097 1.7610189750 + O 13.4617552863 7.9065063505 13.3930755794 + H 13.9379467461 8.7505408241 13.4490499494 + H 12.9359411412 7.8974240465 14.2534399799 + O 2.0391112605 15.0980606368 1.5161741028 + H 2.5393199202 14.9745538583 0.6803538207 + H 2.5980378079 14.5855147459 2.1781642219 + O 16.2210682066 2.5307553726 16.2924482242 + H 16.9142446450 2.8037406191 16.8933608077 + H 16.1253878824 3.1821173392 15.5595552399 + O 17.4450346190 10.7532325607 13.2697651395 + H 17.7916547732 10.2058229509 12.5262326121 + H 17.4310688387 11.6728456916 13.0058557191 + O 10.0890352795 0.6386054287 12.1293991539 + H 9.9164370475 1.3845895039 12.6956249389 + H 9.5214295627 0.7263208973 11.3721115933 + O 2.5124306092 6.8693643505 2.4493802558 + H 2.7066896707 6.7476863703 3.3854214410 + H 2.9864083103 7.6622215464 2.2278980824 + O 8.6732676811 9.5845940997 6.4956694790 + H 8.8903226179 8.9953125828 5.7820894645 + H 9.4578994886 9.6128556098 7.0406655102 + O 2.9705199712 15.4113396126 6.9486861947 + H 3.7597696981 15.2746562479 7.5013430085 + H 2.7005694900 16.3198141383 7.0884106136 + O 15.6751250847 8.1119824311 0.8049443265 + H 14.9956706207 8.0656356392 1.4710114347 + H 16.4853853035 8.3140315327 1.3104149324 + O 3.4721547966 3.0518176753 5.4800927772 + H 2.9506038873 3.4901925520 6.1419101922 + H 2.9442818430 3.1017967688 4.6530934445 + O 7.0157522187 12.9596675374 18.4229464940 + H 7.3731582794 13.8568966187 18.4717538034 + H 7.1783839886 12.5714116420 19.3380967204 + O 2.5382443936 0.5964122338 18.3975011997 + H 2.5226229092 0.6413966966 19.3866043163 + H 2.4744379242 1.5216858805 18.1345482066 + O 16.1265596275 5.0156570700 15.0715920307 + H 16.7993066665 5.6547326357 15.4572544662 + H 15.2785539889 5.3091989221 15.3690579550 + O 0.2507901354 10.1103739697 17.7959063996 + H -0.0580637231 9.8174889549 16.9180826021 + H 0.4933043021 11.0463873266 17.6681833064 + O 10.9821362711 6.1511083038 7.5754889067 + H 11.8916603068 6.2836447506 7.8562503917 + H 10.9918971443 6.3813464709 6.6205970699 + O 11.0644329093 16.1047426917 14.7851127824 + H 11.6503616073 15.3376029025 14.5262150705 + H 11.3093379981 16.2153214910 15.7230698766 + O 1.1483477304 14.7917770765 4.8521145878 + H 1.0118699029 13.8067270387 4.8457687462 + H 1.8821688718 14.9890732343 5.5291756765 + O 8.9201545393 12.1083497491 16.4268051868 + H 8.9145793559 12.8964055321 15.8318169515 + H 8.4059000267 12.3831990831 17.2097763641 + O 18.3931556563 10.2394279341 1.2087041983 + H 18.6369280311 10.3357328673 0.2918531869 + H 17.7813625552 11.0339190154 1.4078079421 + O 4.4971986010 13.1149424763 17.1856890423 + H 5.3634976090 12.9398839616 17.6074669668 + H 4.7757352365 13.3166830605 16.2197347548 + O 4.5345127133 14.3392916952 14.6361111267 + H 3.7263006206 14.3790974226 14.0749580385 + H 4.4435200874 15.1176161525 15.2055163223 + O 10.3782313950 0.2877180412 0.4625664764 + H 10.0687291396 -0.6485047683 0.5471080907 + H 9.6029071356 0.8163039160 0.7010204912 + O 1.7541873526 9.7598131604 2.8775783210 + H 0.8262019529 9.5138176420 2.8376907594 + H 1.9954702579 9.8880719437 1.9706762136 + O 10.6016616410 12.2234909873 5.5468067204 + H 11.0573404987 12.7367744710 6.1946161352 + H 10.8627599962 11.3444372502 5.7863169573 + O 0.3954963387 2.7235463594 6.7511211135 + H 0.7196975516 2.1286720654 7.4702123529 + H 0.1822793800 3.6108851691 7.1308824930 + O 12.7034783126 5.2715651303 17.1984361432 + H 13.2805368537 4.9437414380 17.9202464244 + H 11.7827630551 5.1194347979 17.5135417349 + O 16.5499082324 0.0334920128 14.3441205535 + H 16.3075883607 0.8033691848 13.7965722953 + H 16.5426853896 0.4297510779 15.2536485601 + O 17.6107543734 6.8818525010 16.6788637942 + H 18.2194190172 7.2011987668 15.9286279916 + H 18.1182435818 7.1730758919 17.4762502768 + O 1.8952903000 18.5899288114 11.2787048413 + H 2.2397046740 18.1633492206 12.0902679635 + H 1.9244108207 17.9123372922 10.6007869605 + O 0.7201492851 8.6905539692 15.1369285401 + H 1.6485286057 9.0276566631 15.2251137920 + H 0.5844500536 8.4753873662 14.1603393086 + O 18.8972594137 7.6787904017 5.8464997709 + H 18.3945560573 7.0064971273 6.3695214213 + H 19.5597913753 7.2262166879 5.3170074506 + O 11.1689606780 3.0080641617 7.8934100238 + H 11.0151935866 3.9500612108 7.6616495547 + H 10.5102814124 2.5664497665 7.3722994142 + O 11.8941550914 17.6339821980 12.4869623772 + H 11.2279851866 18.3593719346 12.5394549498 + H 11.5779070924 16.9953393924 13.0937623619 + O 8.0551168253 2.8077887409 11.4787700888 + H 7.7907766879 3.3520683189 12.2468464239 + H 8.6751930241 3.3575675172 11.0435361300 + O 18.7630058046 10.2892288954 6.4471468930 + H 19.2656786500 10.8491729234 7.0662209847 + H 18.9289538066 9.3489007328 6.6914928752 + O 17.2431037354 11.9302804089 8.6317257838 + H 18.1989421290 11.8359916403 8.6544549520 + H 16.9718750809 11.6756963027 7.7281314456 + O 14.5618349513 1.8324138939 6.2350148300 + H 14.6726753759 1.3383602624 5.4157413193 + H 14.1249946409 1.1792075923 6.8406814311 + O 17.2539439732 12.2275747220 17.9230317482 + H 16.4305603655 12.1779018738 18.4470255728 + H 17.0694201580 11.8018024431 17.1099621193 + O 12.9079651940 8.4509527264 1.6920996061 + H 12.8722514014 8.6267945613 2.6406680004 + H 12.4897953353 7.5636428846 1.6108217082 + O 19.0260243364 4.4478158838 9.1962511363 + H 18.9010907713 3.5176622502 9.3905602517 + H 18.6965180605 4.9072921645 9.9830622714 + O 4.5798330581 16.3775436347 16.8110235996 + H 4.7298276120 16.1497635474 17.7340340793 + H 4.0743986888 17.1940711165 16.8227733368 + O 6.7802171179 1.2139585854 1.0050781055 + H 6.9261372096 2.1846253070 0.8646312683 + H 5.8124980274 1.1345752151 1.0043318558 + O 7.7160974087 6.0956735401 1.6532382469 + H 7.0311020597 6.3682468100 2.2788516283 + H 8.5669480862 6.0879143787 2.1692194916 + O 5.7338405464 0.5992152184 11.7542749067 + H 5.9538844688 -0.2932233167 11.4363691454 + H 6.5513264209 0.9100138814 12.1045995595 + O 13.8323689276 14.2482145231 2.2579541631 + H 13.5301772498 15.2355459787 2.4472100045 + H 14.7305140802 14.2136585652 2.5932135301 + O 9.5086293618 4.8933477567 9.8210847139 + H 8.7286200162 5.1462055545 9.3234023558 + H 10.2609590897 5.1483422667 9.2787587150 + O 6.4513350091 7.1692584010 5.9728024709 + H 6.9774126958 6.6572050220 6.6619225488 + H 5.9198356329 7.7764227488 6.4908347407 + O 3.3586041521 0.1961202189 5.5157832908 + H 3.3412502176 1.1753954289 5.3448401149 + H 2.3788482746 0.0110294221 5.6546855757 + O 3.6648439124 17.1152247445 13.3040333850 + H 3.7741704101 17.9204796223 13.7904144366 + H 4.5737304195 17.0301768179 12.9105943739 + O 12.0731500845 2.7374783081 10.5308561424 + H 11.6843903855 2.5720592116 9.6603074190 + H 11.3928336015 2.9038298239 11.1749227015 + O 18.9951510664 15.8161346309 13.4631854252 + H 19.2175478325 16.6120864495 13.9301805817 + H 18.4397582508 16.1071296191 12.7282332319 + O 6.6669310324 2.5846848761 9.1054934599 + H 6.8973243897 2.7099376471 10.0928794138 + H 5.7076079953 2.4610618925 8.9851965238 + O 13.5196340370 15.1301579376 16.6116961486 + H 13.7036446600 14.3685521152 17.1520011115 + H 14.0913517922 15.0739186923 15.8539337942 + O 10.8695718301 15.9232825442 4.1412295710 + H 10.0314736570 16.2943021074 4.4994190219 + H 10.4771301110 15.2006145971 3.6261014243 + O 10.0878822109 15.6973568143 9.4830580586 + H 10.7258719875 15.2969055621 8.8277829204 + H 10.2340705259 15.1659074093 10.2720460108 + O 0.8391900706 16.5579555905 9.4462432299 + H 0.5455485444 16.4895118329 8.4930747654 + H 0.0161105342 16.7004597376 9.9625121994 + O 16.2985716478 14.7546354921 5.4494019465 + H 16.6095386902 14.5902972285 4.5519852056 + H 16.0274791985 15.7165464836 5.4584500589 + O 0.2493902767 4.3162881305 12.1729436863 + H 1.1723686621 4.6729322003 12.0286168630 + H 0.3247199821 3.3625695229 12.0756775113 + O 6.7675654878 7.2350713434 17.9700843576 + H 7.3652454276 6.9088198577 18.6894114401 + H 7.3481219212 7.8783369816 17.5306416353 + O 6.4049994762 3.9703706001 0.6965528377 + H 7.1455958882 4.5222280636 0.4603765074 + H 6.1209384967 4.2094240895 1.6342792570 + O 15.6987997922 3.7949711030 7.9995216010 + H 15.3469907906 2.9499422181 7.5956192098 + H 15.3619402743 3.7698084207 8.8950929046 + O 11.6392010796 13.6840967417 11.2554769918 + H 11.2564980012 13.6999862072 12.1817904244 + H 12.3847335352 13.0147122101 11.3032935719 + O 17.8232993514 13.4092112374 12.6030865808 + H 17.7882407238 13.6881885966 11.6500548668 + H 18.0858318756 14.2402744369 13.0961536605 + O 13.7664440883 13.4314548152 6.1033733365 + H 13.4311587785 12.9803850372 5.2919728309 + H 14.7083844919 13.5490812557 5.9087793089 + O 5.9530929829 13.4942375134 4.2838894080 + H 5.8923283722 14.3348998736 4.7972485084 + H 6.5668849201 12.9126784082 4.7915098117 + O 2.1607620715 10.0216050676 10.5032769704 + H 1.9470881344 10.7090253581 11.1766205054 + H 2.4997408099 9.2547690632 10.9604878244 + O 2.4879334575 5.4397826674 11.0666467460 + H 3.3794432179 5.0895627740 11.2572387402 + H 2.3583652349 5.3356787968 10.1223744275 + O 1.7367845154 15.0534351268 17.5220846161 + H 2.6902017458 15.0959607439 17.2972839424 + H 1.4322060445 15.9501243779 17.5149777364 + O 17.8431395714 18.3797980518 3.2221692272 + H 18.6721362156 17.8253178280 3.1300418622 + H 17.4246651322 18.3491674798 2.3307377865 + O 12.9838530888 1.4535791177 1.6594175032 + H 13.4012973022 1.3293640563 0.7853071859 + H 12.2957933321 0.7411990560 1.7033396640 + O 13.2209609171 16.8105339286 1.0679378474 + H 12.5740222196 16.3660701874 0.4317447332 + H 14.0514246448 16.9447901610 0.5965742868 + O 17.4675100958 17.0786742712 11.6309086094 + H 16.5673683717 16.7706722301 11.8539963583 + H 17.3401980418 17.9899526249 11.2948171862 + O 4.5220449961 18.7247614515 7.8889328869 + H 4.3222144261 18.6928195483 6.9260290150 + H 4.3355016643 19.6252060419 8.1901245788 + O 12.0625620108 17.1805935893 6.4621254417 + H 12.3193721323 16.4975594730 5.8348661086 + H 11.1426994819 16.9347190862 6.6905467720 + O 8.4523662818 0.3934164322 8.8303043149 + H 7.7658840193 1.0875177981 8.9903330103 + H 8.4040807214 0.3490303667 7.8452779488 + O 13.7030477751 6.1188365324 8.0064734135 + H 14.4675831667 5.5478114854 7.9551784786 + H 13.9984028041 6.7584874103 8.6491965552 + O 18.8803128050 7.5736329595 0.1581324234 + H 18.6497801855 7.6702625146 1.1165164307 + H 19.0285990207 8.3997500807 -0.2819674622 + O 13.6744397067 0.3066109722 11.3059813301 + H 13.2255428478 1.1705912591 11.0660158016 + H 12.9429734906 -0.2017772617 11.7143891966 + O 1.5449429373 17.6451016529 16.4655535726 + H 1.2958318202 18.0192591544 15.5872329797 + H 1.5989825230 18.3713141321 17.0636073395 + O 3.8090120375 8.2866576531 11.8720735485 + H 4.3989683980 8.0475240057 11.1094889125 + H 4.4070848331 8.9467813155 12.3383818408 + O 3.9957708040 13.1692306160 2.3003868745 + H 4.4624026936 13.2970406556 3.1331988386 + H 4.1162541637 12.2247429680 2.1381143553 + O 15.9082552592 2.6569232550 12.8836493034 + H 15.1390813566 2.6534810573 12.2128284205 + H 15.8113346151 3.4818542586 13.4025891750 + O 0.3572447810 18.3612213589 14.2058245742 + H -0.6322908117 18.5705982811 14.4746872895 + H 0.5256042301 18.9481387387 13.4444318423 + O 2.2090124859 3.3167759090 17.6989086617 + H 1.9004217252 3.9455994755 18.3718326633 + H 1.4673301368 3.2826466315 17.0764599631 + O 14.7312331217 0.4491882966 3.6189659197 + H 13.8191647468 0.6246750201 3.2354750466 + H 15.2857454844 0.1739896037 2.8882666593 + O 3.8934285756 2.3323880118 8.9726740627 + H 4.0271904624 2.4979701847 9.8828173550 + H 3.7873767425 3.2201942498 8.5551636133 + O 11.3625779126 0.5468092756 5.2090061118 + H 11.5937347862 0.2582694947 4.3070482380 + H 11.7451457569 -0.1418591317 5.7969506146 + O 6.1952553477 2.5008577261 5.1370548509 + H 5.3242604213 2.9102560687 5.2787393526 + H 6.0303508706 1.9070730579 4.3707450813 + O 14.5119267401 10.4335284464 13.4471069879 + H 14.3422569937 11.3954484501 13.6021589308 + H 15.5217385171 10.4340428157 13.4042196205 + O 1.0338643869 18.2712952044 5.7424536410 + H 0.2349117928 18.0409612153 5.1748256508 + H 0.8404234968 17.7726561332 6.5421780871 + O 18.5133204132 1.6563654712 12.3856396505 + H 17.6488383684 1.9730152242 12.7150317473 + H 18.2626822445 1.3329066326 11.5028114650 + O 14.6854862295 3.3422737395 10.4560066251 + H 14.8209914378 4.1744937338 10.9357400108 + H 13.8301534327 2.9464089915 10.7611079197 + O 3.7363153330 12.0358785656 5.8946431961 + H 4.5601195149 12.3882736899 6.2976954730 + H 3.3227775748 12.7521752555 5.4214457553 + O 8.9531558590 16.7452158818 6.9509524009 + H 9.1067590051 17.7327817599 7.0230005184 + H 8.9107186699 16.4440867902 7.8922501852 + O 16.3578746415 14.0722595886 10.3756430189 + H 16.8100321041 13.5824864183 9.6560769426 + H 16.2519413794 14.9387024625 9.9687638440 + O 16.2311858634 0.8219914721 10.7071103556 + H 15.4235820521 0.3100589004 10.8812686411 + H 15.8852645355 1.7414260394 10.6496059584 + O 2.3101252186 14.0486600009 9.9428474321 + H 2.1611072676 13.9574741674 10.8822574427 + H 2.2189236335 15.0074861215 9.8346397779 + O 12.7724678247 3.6645913289 14.7941505300 + H 13.1955639157 4.0999820221 14.0573107547 + H 12.6403032881 4.3828058919 15.4621920283 + O 7.5611901656 4.7846892259 13.6823464656 + H 8.3767815559 5.2478177187 13.4955025443 + H 7.6015373766 4.3869111561 14.5686263987 + O 1.0500711417 1.9164602560 9.6829255451 + H 2.0325920646 1.9323994706 9.3726647529 + H 0.8882217281 0.9549377675 9.9881413679 + O 2.5883379124 4.8726401011 8.2697566043 + H 1.6297589784 4.7434817786 8.4511247323 + H 2.6717917667 5.6106970836 7.6524423976 + O 12.0259993583 13.5465730402 14.2221543190 + H 11.8797025975 12.8343337459 14.9237020201 + H 12.8574649642 13.3492867104 13.7637124256 + O 7.9973110532 9.4525582717 16.3276283195 + H 7.1266969017 9.6956069781 15.9419735608 + H 8.5066710338 10.3069441807 16.4143542354 + O 16.1724452361 10.6046704408 4.9561988099 + H 17.0715282730 10.5763313205 5.3657424636 + H 15.8627697951 9.6122406445 4.9593131680 + O 8.8451721628 14.3972633512 14.4495351336 + H 8.3588362707 15.2117766840 14.7026018771 + H 9.7763777678 14.7069668356 14.3836938940 + O 5.1796106785 14.3082368235 10.8107880689 + H 5.2914599265 13.4157513188 11.1880864093 + H 4.2361582828 14.3725771267 10.5439127927 + O 4.5348001061 0.2344868509 14.6698957637 + H 4.1518247242 0.4036652000 15.5386050697 + H 5.2326410788 0.9062324610 14.5620602163 + O 15.6346119165 16.0225470186 18.8640929755 + H 16.1502190463 15.3388027387 19.3529036000 + H 15.5890636882 15.6216118067 17.9203411543 + O 14.6267868335 5.3210694505 12.5288603978 + H 15.5564210400 5.5585148808 12.7805271164 + H 14.1399301056 6.1490691408 12.5674556015 + O 10.4775275116 3.0216912344 13.2146335557 + H 11.0359853311 2.7633475424 13.9757291540 + H 10.6025371207 3.9755766466 13.1267736197 + 632 + i = 3, time = 3.000, E = -3625.8676434529 + O 11.6641318593 10.9124999172 10.0039458492 + C 12.9556414030 10.3389841938 10.0436467604 + H 13.3429274245 10.5496478149 11.1153475452 + C 10.7443116875 10.0226046428 10.5589946097 + H 10.7439867083 10.1203780738 11.6846314467 + H 10.7476810315 8.3204287602 9.1871508319 + C 11.2725575817 8.5748057872 10.1145064480 + O 10.9599133019 7.5764449672 11.1173438463 + H 10.0705522986 7.1719441131 10.8479559924 + C 7.3053421930 10.4218381675 9.4143814984 + N 7.7052855138 11.7216293718 9.3638373060 + C 9.0083933525 11.6820491511 9.7192709487 + H 9.6415675076 12.5333292086 9.8705745527 + N 9.4034396574 10.3618156119 9.9707043177 + N 5.9452239140 8.4881052959 9.4704667635 + C 7.0795677603 7.7315473187 9.8305596595 + H 7.0261056858 6.6667863792 9.9194870972 + N 8.2616464106 8.2355198452 10.0853553675 + C 8.3527512027 9.5460830787 9.8351199351 + C 6.0356562277 9.8169209680 9.1816891613 + N 4.9531002330 10.5687942164 8.8647945102 + H 4.0873088281 10.0565547790 9.0004918220 + H 4.9188310837 11.5721035156 8.7416508818 + H 12.8444065257 8.6202589658 8.7123724854 + C 12.7596451847 8.8170511057 9.8259840646 + O 13.6828660256 8.0061240971 10.5369777198 + H 13.3301591994 7.6287788758 11.4213647417 + C 13.8805571419 11.0990014136 9.0282726064 + H 14.9029983190 10.9138985258 9.3094173857 + H 13.7141269820 12.1620603503 9.2224499952 + O 13.7980468993 10.6381697063 7.6660229425 + H 14.6166133621 10.9412422921 7.1877413336 + O 15.6362718889 16.5714961595 15.2169734426 + H 14.9114277139 17.0457467574 15.6694701383 + H 16.0551660895 17.2509800909 14.6305440244 + O 2.3739751229 14.9283364854 12.4411081693 + H 2.8715953696 15.7740772989 12.6324603627 + H 1.4418489806 15.1426648290 12.7421269394 + O 9.4793192012 4.6540708595 3.4060277404 + H 10.2263275758 3.9371950730 3.4061414106 + H 8.6942586937 4.1107812160 3.4999506366 + O 15.6117597445 13.8596111947 14.6701446603 + H 16.4369495803 13.3200163046 14.5445315529 + H 15.9920592801 14.7706240942 14.8975446812 + O 0.7604281246 12.1436576123 4.4312871759 + H 0.2242108551 11.6414192122 5.0497963590 + H 1.2628963666 11.4248713472 3.9300980198 + O 0.6991930055 5.5181834058 4.3557684905 + H -0.1901361491 5.4818518658 3.8759535586 + H 1.2745532284 4.9093097049 3.8317282792 + O 6.8137692112 16.4473316639 15.0991910705 + H 6.4563252237 16.2506844086 14.1721265720 + H 6.0039105107 16.5052476044 15.6649110079 + O 17.8450074605 4.1794253871 17.7204945189 + H 17.1594835357 4.4590817824 18.3823864065 + H 18.2134936977 5.0527428117 17.3940068813 + O 1.6395851968 5.5785541990 0.2286922054 + H 1.0039345794 6.3779386623 0.1059955497 + H 2.0584182075 5.8695938921 1.0708957757 + O 17.3918351160 6.3175669083 11.9916189287 + H 18.1894969548 6.9023406420 11.9180044019 + H 17.9213014374 5.4299079921 12.2223489633 + O 11.1892792349 6.9773240354 4.8200984397 + H 11.0558172456 6.5046311731 3.9575629942 + H 11.8665768448 7.6551251672 4.5620531577 + O 2.9924027937 9.6842587660 0.2767184546 + H 3.5268282258 9.0022328926 -0.2292938041 + H 2.1175161847 9.8185702200 -0.1638305308 + O 18.8596662812 2.0252996317 0.7822510933 + H 18.2210821871 1.9705658867 1.5156531749 + H 18.3324001000 2.3750971623 0.0524610293 + O 13.7876565945 18.7905447486 7.8064014211 + H 13.5655716376 18.7498072413 8.7844517370 + H 13.1083704892 18.2029833343 7.4321904612 + O 8.6492180703 15.2181567596 17.9237067149 + H 8.2739573086 15.2815128052 17.0015110808 + H 8.2700489357 16.0731074078 18.3392756517 + O 14.3640009230 13.1003625613 12.2740757253 + H 15.0860526711 13.2740556313 11.5701480444 + H 14.8157484932 13.5361074236 13.1045537793 + O 14.1559350441 6.0851225393 3.4599570111 + H 13.7414060896 5.4624266686 4.1384750283 + H 13.7637973584 5.7501005123 2.5875500933 + O 4.9468305278 15.5255295279 0.4237286370 + H 4.8213490185 14.6272621414 0.7785552397 + H 5.4657585063 15.9398623366 1.1270365927 + O 5.5838637026 10.3646929187 15.9532838714 + H 4.5937641914 10.3482182813 15.7652383919 + H 5.7616672552 11.0387215710 16.6156671740 + O 10.2875553680 14.0692402863 2.2027503106 + H 11.1281995827 14.5043504978 1.8119446700 + H 10.0887846829 13.2305881616 1.6740400921 + O 4.1058641923 7.9140966908 17.7357154769 + H 5.0560882695 7.7388881493 17.6695294526 + H 3.6390785908 7.0649737957 17.7520010954 + O 18.4277136817 14.9842987755 0.3291087393 + H 18.5204539060 14.6402922303 -0.5510044038 + H 19.3374775793 14.8260406901 0.8070506361 + O 11.4044094289 9.6577327976 6.7775702601 + H 11.8222459589 8.9163245006 6.2387332257 + H 12.1689402046 10.0801373250 7.2402555852 + O 7.6499865560 3.0501449252 16.0488964949 + H 7.9311147574 2.1642930365 15.7011148827 + H 6.6475913558 2.9885921939 16.2825799662 + O 6.3582288907 16.5427009677 12.4040672209 + H 5.9089198392 15.8641199470 11.8531269675 + H 7.1341465870 16.8419633790 11.7496117021 + O 2.0538748986 3.7446489087 2.6989318438 + H 1.6185400523 4.0817490670 1.8981036969 + H 1.9918777464 2.7407918974 2.8180457602 + O 6.2673152648 15.8908590381 5.7140521586 + H 5.8291915729 15.9126766583 6.5975328175 + H 7.1976918522 16.0497986527 5.9762218859 + O 2.1379256248 0.6966613093 2.1231037001 + H 2.1065274814 -0.2416702045 2.3418649701 + H 1.2025778176 1.0496366387 2.0057354303 + O 16.1941318231 11.4777657523 2.4835280398 + H 15.9157128151 11.2424178335 3.4378431700 + H 15.4714390224 11.0846301869 1.9231221767 + O 11.6506176413 13.9900179625 8.1248590885 + H 11.7916065276 13.2046959314 8.7572455243 + H 12.4623683086 13.9095065797 7.5117144418 + O 13.0555569087 8.9508356239 4.4930782319 + H 13.2122101141 9.9361526203 4.5284913566 + H 13.9476232116 8.5105139586 4.7470483295 + O 14.3457847091 16.2599930082 11.7756185277 + H 13.7449790123 17.0048000925 12.0523125391 + H 13.8219525300 15.4337121789 11.8766785687 + O 7.8507364767 17.4467243739 0.6216491392 + H 7.3847478000 18.3448213639 0.7300513690 + H 7.5277179827 16.8839344265 1.4541293278 + O 9.6894098133 7.2037882111 16.0634173863 + H 9.3156938244 6.5490767976 16.7250256753 + H 9.1079232181 8.0466808111 16.0387464960 + O 5.8949717359 13.0867612457 7.7446231625 + H 5.9674852299 14.0572214735 7.6229503838 + H 6.7289123025 12.7835572658 8.1659337229 + O 16.3753911525 5.3001353547 0.8632818660 + H 17.0165532401 5.3071822003 1.5938666849 + H 16.1187633768 6.2814847412 0.8370670831 + O 6.5310664077 12.5694787209 13.3851101552 + H 7.4177698029 12.8868918955 13.7124984784 + H 5.8839268753 13.3317203664 13.5418053302 + O 15.4451208341 7.6015045699 5.2225865360 + H 16.0625919463 6.9961883343 5.8032755412 + H 14.9199648791 6.9578011098 4.6625034946 + O 5.0357564748 10.6375430276 2.0888935209 + H 5.1242051295 9.7900312935 2.7094672071 + H 4.5079700468 10.2805499721 1.3145646287 + O 5.0078981604 17.3120786508 3.7154585866 + H 5.3167002864 16.7379092393 4.4829597411 + H 4.1534831779 17.6706241172 4.0775583280 + O 1.1347697602 17.0320920156 3.1212438526 + H 1.1991659834 16.5320694800 3.9700991392 + H 1.3664183882 16.3520005838 2.4038934342 + O 17.0389966431 10.3992744254 15.9010643357 + H 17.3663785042 10.5768316020 14.9391837968 + H 17.0424587347 9.4434302410 16.0093023892 + O 18.0732383262 7.7223363164 2.9283791481 + H 17.8654620075 7.6579379081 3.9576190105 + H 18.9920156499 7.3926321857 2.8688695745 + O 13.8214571293 13.3539853303 18.5956948009 + H 14.0078666939 13.5066786520 19.5265701486 + H 13.8827819269 12.3640010455 18.5263065579 + O 5.5150194158 15.8112280499 8.3050900579 + H 5.7818023714 15.3217606552 9.0962330165 + H 5.3901514243 16.6885987733 8.6865299583 + O 10.6462558336 5.9320209426 13.5803117538 + H 10.3751816132 6.4712678972 14.3764193760 + H 11.1841873902 6.5672108166 13.0467728757 + O 8.9275627204 0.3665636510 6.1953738379 + H 8.3451852466 -0.0611281761 5.4271751603 + H 9.7978032518 0.6219455898 5.7058768694 + O 5.4123391781 10.0571690494 13.1581626598 + H 5.6962565517 9.7701379272 14.0301286548 + H 5.7448477973 10.9992449374 13.0640427276 + O 12.0190819422 18.0495151086 2.9568098757 + H 11.3948066379 17.3588301473 3.3817109099 + H 12.5084306141 17.5076933960 2.2305830345 + O 11.4560924081 15.3874419984 18.5689665410 + H 12.0408169437 14.9022458125 17.9289636736 + H 10.4922904939 15.1580811520 18.3262592148 + O 7.4183838754 15.3436267261 2.0700638579 + H 8.3358287972 14.8987537401 2.0454966857 + H 6.8419745082 14.6619658430 2.5077668970 + O 16.2731131881 7.4408174280 9.3864165632 + H 15.5614425908 8.0402090335 9.6290370800 + H 16.5419851667 6.9411164854 10.2293643731 + O 7.2522795656 12.0877429608 2.0230874807 + H 7.2246368633 12.6244026847 2.8439833082 + H 6.5989173549 11.3812097508 2.2502866750 + O 1.0303156746 12.1823235061 8.1538600765 + H 0.8514337199 13.1569236420 7.9439462077 + H 1.9778837865 12.1483660281 8.4597748952 + O 3.5957856077 2.1558597629 11.8562149334 + H 4.4449578832 1.7160935267 12.1333345575 + H 2.8809938357 1.4806587248 12.0192086308 + O 3.1118726383 9.7423922833 15.8699190091 + H 2.7460359290 10.5466588515 16.3066234826 + H 3.2984009770 9.1091816212 16.6099426521 + O 12.9486700976 12.1157088938 3.6558026567 + H 11.9701211167 11.8629314695 3.4108439269 + H 13.2625546382 12.7658985937 2.9732069589 + O 17.2105411792 4.9996792101 3.3922152881 + H 17.3518057901 4.0245686044 3.6456726395 + H 16.3059214427 5.2466777123 3.7114754050 + O 4.9873701415 2.5469543032 17.4677293867 + H 5.4042554394 2.8341571521 18.3399066265 + H 4.0547550023 2.8360636844 17.5463389463 + O 5.1171152139 4.5498433344 3.0222542774 + H 4.9950768264 4.8994423659 3.9206208234 + H 4.1923509548 4.6089652034 2.6986439910 + O 11.6543452353 5.7629131379 2.0718971789 + H 11.7102626566 4.9377761684 1.5439389029 + H 10.6945405475 5.9556117759 2.0365554981 + O 12.2154674749 7.9802322821 15.7054007047 + H 11.3086888506 7.6978939015 16.1156952916 + H 12.8120096244 7.2298483952 16.0577805708 + O 1.9220927438 12.3737174715 16.9822066581 + H 1.5503743209 13.3123065408 17.0323906501 + H 2.8158316842 12.5488950898 17.3777229383 + O 6.3848138114 9.1106874263 4.1996194855 + H 6.6288081990 9.8616301458 4.8597666226 + H 6.4088202236 8.2415400777 4.7309859653 + O 12.3636929569 1.7114612729 16.8575611445 + H 12.5340187140 2.3941944601 16.1706077700 + H 12.0677663204 0.9567273665 16.2841444890 + O 15.8293638478 18.8334975233 1.0808038805 + H 15.6679452275 17.9041382632 0.7731845748 + H 15.2970727734 19.3531655187 0.3957337122 + O 7.9723249546 12.0122431649 5.4200312050 + H 8.9319918666 12.2908826346 5.1099041376 + H 8.1629686801 11.1923705924 5.9919571430 + O 9.2343731410 4.8751552557 17.6984841488 + H 9.5814725554 4.3113956262 18.4426850640 + H 8.6490302148 4.1814061914 17.2069869144 + O 11.3007292477 2.8578120858 3.8539551676 + H 11.2068629529 2.0185356118 4.3820561724 + H 11.9563352804 3.2936480814 4.4359901487 + O 18.6575237766 16.0923845123 6.9506341248 + H 17.7641097889 16.4020553495 6.6801990344 + H 18.8134342512 15.2907679172 6.3474689679 + O 14.6803749634 1.3850779803 18.2306205311 + H 15.3306880799 1.7763609466 17.5547408967 + H 13.8325465256 1.2846976851 17.6932448837 + O 16.6074129503 17.6495432212 5.6355525289 + H 16.2235336315 18.5190188728 5.8750104237 + H 16.9517014778 17.8268988147 4.6988010515 + O 8.1931167334 17.2348380804 10.5244591475 + H 8.2881897955 18.0539809264 9.9516099567 + H 9.0520190480 16.7144790906 10.2545976053 + O 17.6584859792 9.6158801280 10.8372207771 + H 18.5840239610 9.1914345329 10.9112145155 + H 17.6406036988 10.0197399432 9.9707801382 + O 13.9630466215 4.2680536285 0.4504567984 + H 14.8578882561 4.7074419846 0.4624032061 + H 14.1125675850 3.3324738084 0.8171363620 + O 2.9677551149 9.3447039603 5.1293616928 + H 3.3849884887 10.1871023631 5.3697734640 + H 2.6182949397 9.3445553854 4.1684928118 + O 8.4619968277 2.9263524971 6.9991459696 + H 8.0414611593 2.9060602501 7.9024048847 + H 7.8311847147 2.4520018320 6.3965048403 + O 11.1672793313 3.3989196473 0.2931300861 + H 11.5665361843 2.8210003934 1.0664299005 + H 11.3459372258 2.9382649196 -0.5745723954 + O 2.7968038713 7.8112771679 7.3822847037 + H 2.5871777121 8.2470286116 8.2453915489 + H 3.0748410669 8.5368392182 6.7867495722 + O 7.3262292934 18.2968314407 4.1140924924 + H 7.5806647090 18.6691236648 3.2635087645 + H 6.3379561793 18.0708215159 4.0761871361 + O 14.1242660874 10.6625244979 0.5895871144 + H 14.9018890301 10.1553794267 0.2185599258 + H 13.4445729976 9.9255109360 0.8641611745 + O 1.2172286931 7.7647814431 12.3457935895 + H 1.4502959057 7.0055845046 11.7564713071 + H 2.0608011831 8.1622276389 12.5559938292 + O 11.8295048888 11.5616857085 16.1208236021 + H 11.9745446279 10.5859692583 15.9864002646 + H 10.9006668861 11.6081911299 16.5376567510 + O 8.1028366332 5.5287346714 7.4732024122 + H 8.1732235416 4.5601596840 7.1788676890 + H 9.0134036456 5.8947184835 7.3221223237 + O 7.7257457892 0.4180222094 14.7319582873 + H 8.3042816146 0.0000733773 14.0559071556 + H 7.3235752015 -0.3346344419 15.2222354859 + O 12.9366853617 4.5518027265 5.5171476414 + H 13.1558845540 5.1335364694 6.3215279558 + H 13.4237812953 3.6827120484 5.7083065016 + O 4.0722855219 6.3289502563 4.8180735537 + H 4.9479977395 6.6268563117 5.1911798777 + H 3.4275874716 6.6661978856 5.4791392062 + O 17.9731532144 2.5081074930 4.1650475011 + H 18.6815131590 2.7100752361 4.8782147893 + H 17.3481786900 1.8485478544 4.4655963998 + O 17.0983677049 6.1598758613 7.1749585375 + H 16.8584547530 5.2069191022 7.3342955465 + H 16.6959284349 6.7038064524 7.9281970950 + O 16.9006838433 14.2683769113 2.5875997066 + H 17.0270934376 13.3022758993 2.7433840313 + H 17.3914155437 14.4812264500 1.7537321190 + O 13.4624563941 7.9084506215 13.3844727983 + H 13.9633044044 8.7718035626 13.4318858185 + H 12.9307109963 7.9215270915 14.2650695482 + O 2.0390350651 15.0967166078 1.5196473451 + H 2.5411472160 14.9759093249 0.6746659307 + H 2.6158497587 14.5672882510 2.1795863446 + O 16.2254108193 2.5345268897 16.2979794092 + H 16.9586839668 2.8085342099 16.8887772875 + H 16.1066494849 3.1760381889 15.5366913726 + O 17.4421319975 10.7486116805 13.2656042737 + H 17.7931925139 10.1732812647 12.5178109432 + H 17.4426695964 11.6966371345 13.0081601377 + O 10.0894957500 0.6413387798 12.1295047548 + H 9.9165171609 1.4145084758 12.6950607003 + H 9.5010909912 0.7010052139 11.3635149404 + O 2.5079554445 6.8683640388 2.4485686194 + H 2.7357904500 6.7324296525 3.3957317896 + H 2.9971502654 7.6637125746 2.2212095183 + O 8.6632815955 9.5824869962 6.4938997938 + H 8.8946973738 8.9709792701 5.7788916200 + H 9.4699039006 9.6445888352 7.0436620382 + O 2.9703666025 15.4062093129 6.9524732263 + H 3.7853356813 15.2682804300 7.4918487253 + H 2.7110544457 16.3320950222 7.0811065790 + O 15.6737860545 8.1128491540 0.8015639176 + H 14.9824414191 8.0594805810 1.4956321561 + H 16.4984934322 8.3153049808 1.3076898426 + O 3.4635897936 3.0569886952 5.4790985797 + H 2.9470165477 3.5097311756 6.1629964151 + H 2.9329919755 3.1333787615 4.6416746388 + O 7.0083255767 12.9583695718 18.4192247757 + H 7.3659562445 13.8806429024 18.4680561840 + H 7.1685687499 12.5787804251 19.3700668487 + O 2.5427703892 0.5985419169 18.3961855871 + H 2.4858257331 0.6307517262 19.4063993730 + H 2.4686134086 1.5451250857 18.1495097526 + O 16.1214968712 5.0132799779 15.0764197115 + H 16.7985658794 5.6635542943 15.4619149692 + H 15.2472013559 5.3084450077 15.3773193245 + O 0.2467506432 10.1047739454 17.7987785960 + H -0.0596069976 9.8125640581 16.9044566786 + H 0.4906839544 11.0603781125 17.6737511320 + O 10.9871299072 6.1516722513 7.5731383416 + H 11.9135044305 6.3045707169 7.8490439826 + H 10.9842640187 6.3876413566 6.5967972768 + O 11.0618395570 16.1020710884 14.7824578796 + H 11.6764942101 15.3125363214 14.5425756365 + H 11.3149053692 16.2095172025 15.7321703611 + O 1.1431568647 14.7883921913 4.8542379642 + H 1.0099070832 13.7808844376 4.8322113146 + H 1.8887751690 15.0012168923 5.5346142214 + O 8.9258296429 12.1070750485 16.4301696177 + H 8.9060523716 12.9226074888 15.8271006573 + H 8.4149019184 12.3785049277 17.2439980934 + O 18.3887510830 10.2299964099 1.2100506054 + H 18.6359802334 10.3322236018 0.2720157268 + H 17.7730669368 11.0259055899 1.4229249137 + O 4.5012757002 13.1123940713 17.1821955928 + H 5.3875978885 12.9470135145 17.6168839029 + H 4.7912555517 13.3031387703 16.2035307861 + O 4.5368371669 14.3281757773 14.6337333331 + H 3.7049508480 14.3716937149 14.0699523890 + H 4.4447314751 15.1271728449 15.2115819331 + O 10.3775739462 0.2859929466 0.4588954234 + H 10.0520546515 -0.6490262071 0.5457295931 + H 9.5993531159 0.8257735361 0.7120569844 + O 1.7464500573 9.7600595173 2.8777487724 + H 0.7962732127 9.5135646686 2.8197291866 + H 2.0128069184 9.8710926728 1.9520187711 + O 10.6019241583 12.2258027402 5.5435667572 + H 11.0754222889 12.7409734551 6.2150420792 + H 10.8691639552 11.3227016455 5.8008518542 + O 0.3986307198 2.7255336728 6.7562564899 + H 0.7099274266 2.0985627544 7.4713102590 + H 0.1893142632 3.6226473258 7.1332331316 + O 12.7097124270 5.2725893965 17.1915890960 + H 13.2922632691 4.9329069257 17.9298787140 + H 11.7764173981 5.1556481365 17.5266529084 + O 16.5500771293 0.0249048777 14.3419272086 + H 16.2977934616 0.8203735015 13.8027731790 + H 16.5466424077 0.4367278664 15.2688317280 + O 17.6070678351 6.8784634821 16.6771963468 + H 18.2526394549 7.2047407798 15.9411061684 + H 18.1010457558 7.1869871191 17.4878532416 + O 1.8976632037 18.5858475539 11.2787191311 + H 2.2339309360 18.1452901650 12.1056763072 + H 1.9359865890 17.8983766090 10.5726922041 + O 0.7145107765 8.6905312841 15.1345454164 + H 1.6665241798 9.0329875052 15.2386258449 + H 0.5753548462 8.4645471460 14.1436392463 + O 18.8951404625 7.6790659325 5.8450624301 + H 18.3873068151 7.0037370631 6.3946091796 + H 19.5698401073 7.2223783362 5.2966972326 + O 11.1698321545 3.0027427070 7.8908263392 + H 10.9950045401 3.9502145768 7.6478778219 + H 10.4908829577 2.5535486707 7.3578321051 + O 11.8920065085 17.6370250269 12.4843662090 + H 11.2147871179 18.3727496814 12.5393442225 + H 11.5636795866 16.9783676583 13.0897835700 + O 8.0611964622 2.8050965081 11.4736562044 + H 7.8086289939 3.3851608906 12.2512550980 + H 8.6781308571 3.3772623176 11.0018535826 + O 18.7636137952 10.2891376922 6.4454034933 + H 19.2670026016 10.8744220228 7.0745543811 + H 18.9109583180 9.3267427368 6.6935894823 + O 17.2434397840 11.9355353913 8.6278895318 + H 18.2292435344 11.8532458599 8.6394728813 + H 16.9665660225 11.6788793288 7.7167445782 + O 14.5626312916 1.8342927860 6.2333488974 + H 14.6973098032 1.3101984855 5.4043469966 + H 14.1105789080 1.1753094058 6.8555644406 + O 17.2513256796 12.2229986883 17.9217526828 + H 16.4331198425 12.1788425426 18.4519756249 + H 17.0661866915 11.7767915067 17.0915887115 + O 12.9019906990 8.4564746890 1.6874032745 + H 12.8491965799 8.6340745438 2.6575636278 + H 12.5026124463 7.5367562032 1.6032247110 + O 19.0238623343 4.4427145167 9.1936188675 + H 18.8740667862 3.4919779327 9.3869439168 + H 18.6936664650 4.9129853296 9.9857998614 + O 4.5801004024 16.3860442275 16.8050539352 + H 4.7455681128 16.1571303379 17.7528265423 + H 4.0517897834 17.2064292267 16.8085645628 + O 6.7806309223 1.2156107806 1.0025879657 + H 6.9222601890 2.2063777098 0.8470012992 + H 5.7991117303 1.1412496003 1.0107813874 + O 7.7101581418 6.0987355656 1.6494245520 + H 7.0165009503 6.3698182374 2.2886259537 + H 8.5812167758 6.1022858570 2.1532658214 + O 5.7350555364 0.5983983680 11.7560784346 + H 5.9636509384 -0.2996318883 11.4243301861 + H 6.5751878864 0.9141519888 12.0957852703 + O 13.8318964549 14.2437778848 2.2570233719 + H 13.5508075976 15.2560998397 2.4346008295 + H 14.7591554662 14.2015113593 2.5950982838 + O 9.5081486297 4.8894277670 9.8282441888 + H 8.7184166352 5.1746666235 9.3267558654 + H 10.2714617436 5.1454714525 9.2809523758 + O 6.4469879563 7.1631821673 5.9691254308 + H 6.9862065608 6.6182183525 6.6703483057 + H 5.9022138378 7.7702967311 6.5136713265 + O 3.3679878428 0.1945422818 5.5131508213 + H 3.3435516590 1.1835833762 5.3320279398 + H 2.3687727945 0.0223338983 5.6682048390 + O 3.6573756723 17.1113343629 13.3049297552 + H 3.7800227116 17.9358405633 13.8084962392 + H 4.5899831019 17.0514486950 12.9214694708 + O 12.0818072541 2.7356658080 10.5265819911 + H 11.6867620769 2.6053729285 9.6163203593 + H 11.4013895192 2.9116608767 11.2132840212 + O 18.9926428647 15.8113016901 13.4544837269 + H 19.2226527678 16.6366497333 13.9387543332 + H 18.4344721803 16.1198460091 12.7074649183 + O 6.6613813427 2.5821668585 9.1091854689 + H 6.9232982875 2.7082726980 10.1093948181 + H 5.6899410031 2.4378964529 8.9571261678 + O 13.5232658129 15.1269457859 16.6175394965 + H 13.6942867718 14.3451023316 17.1801017262 + H 14.1306563592 15.0807977653 15.8656132310 + O 10.8736731117 15.9304506713 4.1422088027 + H 10.0243007478 16.3238025880 4.4844485581 + H 10.4316103721 15.1930638653 3.6478279737 + O 10.0918591137 15.7014383059 9.4839161372 + H 10.7498947168 15.2836115743 8.8347719760 + H 10.2376097336 15.1554106113 10.2809629812 + O 0.8389124733 16.5619938423 9.4443099045 + H 0.5540855977 16.4855574104 8.4690188295 + H -0.0066143528 16.6937768835 9.9539622352 + O 16.2972075235 14.7472495333 5.4499198885 + H 16.6048582286 14.5858314729 4.5271176701 + H 16.0286480552 15.7230989244 5.4771840385 + O 0.2592863123 4.3207766045 12.1695939234 + H 1.1952500933 4.6882864261 12.0002660578 + H 0.3238547003 3.3431484119 12.0492375835 + O 6.7664505476 7.2374443546 17.9703084569 + H 7.3909984246 6.8859272605 18.6815421892 + H 7.3788937881 7.8719612210 17.5248231177 + O 6.4015047677 3.9689476861 0.6900051747 + H 7.1506300324 4.5371492573 0.4451801003 + H 6.0935883547 4.2002279353 1.6457137332 + O 15.6986639883 3.7924046329 7.9977354528 + H 15.3337910319 2.9306297841 7.5887726718 + H 15.3606816949 3.7499521273 8.9166375061 + O 11.6438286282 13.6756510913 11.2537588244 + H 11.2428968509 13.6962635689 12.1894242281 + H 12.3707152102 12.9844505611 11.3184525363 + O 17.8254989300 13.4092239903 12.6046231268 + H 17.7562732315 13.6866618550 11.6366213372 + H 18.0658100393 14.2663968342 13.0919029641 + O 13.7638363639 13.4367600942 6.1052275497 + H 13.4226530508 12.9890275097 5.2756925227 + H 14.7298573754 13.5377247222 5.9123973271 + O 5.9539783117 13.4966374130 4.2800204622 + H 5.8687866833 14.3411134813 4.8248747565 + H 6.5781506097 12.8926717501 4.8056707144 + O 2.1700167985 10.0191718577 10.5038723270 + H 1.9534718991 10.7272109151 11.1668192363 + H 2.5481303238 9.2409237209 10.9826768358 + O 2.4817372148 5.4398825113 11.0664102275 + H 3.3743195824 5.0697759340 11.2721046558 + H 2.3596961388 5.3341307349 10.0918268621 + O 1.7357208478 15.0481679988 17.5234971324 + H 2.7011254967 15.1019963492 17.2926990599 + H 1.4102570524 15.9684625769 17.5099784337 + O 17.8445275707 18.3897088083 3.2232789986 + H 18.6771670250 17.7847759675 3.1306816098 + H 17.4096788912 18.3407467673 2.3217997726 + O 12.9853410249 1.4506720963 1.6640648947 + H 13.4201487164 1.3268221603 0.7803165583 + H 12.2976475948 0.7232510096 1.6988825967 + O 13.2154547527 16.8153786639 1.0670593752 + H 12.5545565626 16.3561222632 0.4196509129 + H 14.0771079401 16.9366738045 0.6134118484 + O 17.4713662890 17.0829143240 11.6209089689 + H 16.5416116256 16.7794967133 11.8245029891 + H 17.3540824264 18.0145293821 11.2834791418 + O 4.5185506205 18.7210216682 7.8890547319 + H 4.3237743134 18.6874277033 6.9049020913 + H 4.3109625732 19.6298083199 8.2002958301 + O 12.0637665670 17.1865111216 6.4688114024 + H 12.3239026505 16.4882528113 5.8317707401 + H 11.1271965056 16.9349630194 6.7039039440 + O 8.4585395494 0.3953244663 8.8308924323 + H 7.7406044028 1.0921931237 8.9688661406 + H 8.4069576026 0.3635446016 7.8227142334 + O 13.7036239105 6.1182304835 8.0089141645 + H 14.4913053567 5.5377222896 7.9695894390 + H 14.0160005172 6.7674922229 8.6695265210 + O 18.8853854410 7.5734031627 0.1675583745 + H 18.6401266638 7.6489649367 1.1384792153 + H 19.0324746797 8.4093034471 -0.3146086580 + O 13.6764302237 0.3009019059 11.3034516061 + H 13.2072181194 1.1673621960 11.0394644682 + H 12.9227161778 -0.2089394509 11.7146883793 + O 1.5428549188 17.6461956211 16.4675751973 + H 1.2846577249 18.0296667978 15.5733420330 + H 1.6025652305 18.3811900512 17.0924075061 + O 3.8039427611 8.2851566104 11.8777894175 + H 4.4100071905 8.0351038016 11.1093835770 + H 4.4503775247 8.9429044549 12.3402709934 + O 3.9929607114 13.1699208631 2.2948476525 + H 4.4808153190 13.2961456746 3.1379247378 + H 4.1117449747 12.2039273663 2.1517250442 + O 15.9066926874 2.6600044029 12.8754260101 + H 15.1158503559 2.6066868432 12.2114759581 + H 15.7854669625 3.4995761967 13.3891949687 + O 0.3593280596 18.3618657041 14.2097655693 + H -0.6452705401 18.5693065789 14.4640821512 + H 0.5294706916 18.9729935652 13.4411391432 + O 2.2140068220 3.3143960358 17.7027752939 + H 1.8830414323 3.9662306000 18.3769954099 + H 1.4731166621 3.2779585022 17.0661191375 + O 14.7357652932 0.4442759177 3.6199894247 + H 13.8093642898 0.5947621956 3.2268106120 + H 15.2989659628 0.1524615031 2.8801391074 + O 3.8896549112 2.3331565728 8.9714074721 + H 4.0154052349 2.4802545507 9.9267279437 + H 3.7912955631 3.2435779831 8.5567239226 + O 11.3584578177 0.5460919712 5.2086593112 + H 11.5811539523 0.2402946527 4.2849797416 + H 11.7458399079 -0.1632643364 5.7953781584 + O 6.1983207202 2.5058930132 5.1402131655 + H 5.3103937116 2.9221207345 5.2605538918 + H 6.0385602759 1.9071486722 4.3653618940 + O 14.5087431172 10.4356987918 13.4507851631 + H 14.3368243151 11.4103182786 13.5838820763 + H 15.5333116327 10.4651253329 13.4056347010 + O 1.0396640306 18.2717171270 5.7480046742 + H 0.1994705462 18.0793969203 5.2004225715 + H 0.8300882217 17.7514767203 6.5477102167 + O 18.5155604602 1.6592941334 12.3835545594 + H 17.6325545180 1.9884600989 12.6979866424 + H 18.2517468694 1.3175123835 11.5020497779 + O 14.6840693166 3.3376201890 10.4588259208 + H 14.8168703732 4.1947422747 10.9393712622 + H 13.8117132031 2.9138608374 10.7739954717 + O 3.7397248237 12.0376817788 5.8977935152 + H 4.5876360643 12.3793896878 6.3017769886 + H 3.3279347762 12.7597453883 5.3989769365 + O 8.9552118922 16.7477379722 6.9517505737 + H 9.0847602780 17.7636495568 7.0180829831 + H 8.9070470158 16.4497644213 7.9053400782 + O 16.3572182065 14.0830912406 10.3782619147 + H 16.8035063862 13.5886335744 9.6395102876 + H 16.2730846923 14.9648628684 9.9735263079 + O 16.2326219787 0.8280441278 10.7102444679 + H 15.4036703464 0.3160024288 10.9091095434 + H 15.8644354644 1.7580135761 10.6309001685 + O 2.3108573970 14.0525381246 9.9429231878 + H 2.1441022531 13.9678038910 10.9066751545 + H 2.2055202745 15.0304899282 9.8586771996 + O 12.7731051296 3.6614997212 14.7922708548 + H 13.1865747598 4.1017863577 14.0312551927 + H 12.6361254957 4.3952018503 15.4613461300 + O 7.5657031875 4.7764779230 13.6775394853 + H 8.3957700672 5.2442893805 13.4748715048 + H 7.5823827571 4.3701158499 14.5815474404 + O 1.0508637639 1.9132500896 9.6791470099 + H 2.0572049349 1.9419404632 9.3835842189 + H 0.8864980143 0.9337304202 9.9518637237 + O 2.5881248466 4.8731523002 8.2698901697 + H 1.6035656782 4.7341034733 8.4576431986 + H 2.6832861029 5.6142208935 7.6293863692 + O 12.0282053784 13.5452455957 14.2233895283 + H 11.8594787936 12.8108610210 14.9277094520 + H 12.8714032552 13.3459544288 13.7534438407 + O 8.0019626500 9.4535484830 16.3317245689 + H 7.1142371590 9.7055631407 15.9421979966 + H 8.5293879740 10.3126938546 16.4229112418 + O 16.1727634391 10.6054078374 4.9546680588 + H 17.0862558816 10.5812853741 5.3892456955 + H 15.8668124252 9.6013601730 4.9602659061 + O 8.8477476778 14.3902729660 14.4395831673 + H 8.3430400009 15.2050419682 14.7141157313 + H 9.7838022333 14.7280396092 14.3873732896 + O 5.1798715021 14.3129585745 10.8161246530 + H 5.3147983440 13.4065352609 11.1872671661 + H 4.2105530057 14.3743243777 10.5490618350 + O 4.5320839946 0.2368597561 14.6745536841 + H 4.1593896866 0.3943451121 15.5678973736 + H 5.2609709247 0.8883924367 14.5666693414 + O 15.6318538761 16.0283693932 18.8595620458 + H 16.1554869187 15.3220786753 19.3435246889 + H 15.5973627817 15.6349393360 17.9090935860 + O 14.6259550155 5.3205670861 12.5229033747 + H 15.5636146558 5.5567666643 12.7748799533 + H 14.1286051423 6.1653480840 12.5768431566 + O 10.4760896142 3.0217592547 13.2120466165 + H 11.0521936999 2.7525425050 13.9618194073 + H 10.5983544422 3.9928411456 13.1354632512 + 632 + i = 4, time = 4.000, E = -3625.7809447426 + O 11.6510427690 10.9181229430 10.0009754992 + C 12.9530095846 10.3390655052 10.0323696029 + H 13.3591181128 10.5524136072 11.0900940428 + C 10.7453789034 10.0253501918 10.5584081377 + H 10.7072980749 10.1370673336 11.6743663215 + H 10.7643842148 8.3347318034 9.1770021661 + C 11.2701449390 8.5700640214 10.1143283364 + O 10.9568299744 7.5822049485 11.1187524348 + H 10.0621043090 7.1631927776 10.8522056337 + C 7.3137537442 10.4231926414 9.4157380911 + N 7.7055458243 11.7161986342 9.3651581970 + C 9.0030803015 11.6806360690 9.7191348098 + H 9.6583904761 12.5229418882 9.8562931036 + N 9.3977660471 10.3613333734 9.9657645283 + N 5.9473301611 8.4786162466 9.4736719418 + C 7.0765973662 7.7437031606 9.8263043035 + H 7.0315376687 6.6657685566 9.9318900326 + N 8.2568829272 8.2335938471 10.0901930800 + C 8.3511416115 9.5460595088 9.8363699897 + C 6.0470520519 9.8087227427 9.1911944851 + N 4.9537333380 10.5725207217 8.8663804302 + H 4.0511443488 10.0622589432 8.9651969986 + H 4.9054823924 11.6018516289 8.7226868875 + H 12.8515838736 8.6243458521 8.7278319007 + C 12.7628498974 8.8121786838 9.8376446549 + O 13.6804770533 8.0041777371 10.5390017737 + H 13.3036616830 7.6207946762 11.4195205616 + C 13.8843882154 11.0934542928 9.0292822329 + H 14.9079955419 10.9408419253 9.3406928796 + H 13.7372846320 12.1587086738 9.2328358312 + O 13.7973138571 10.6377315662 7.6680697062 + H 14.5997002436 10.9630187665 7.1835371012 + O 15.6351506449 16.5715358199 15.2160166789 + H 14.9002458210 17.0519376381 15.6674158562 + H 16.0614624527 17.2599364820 14.6197226379 + O 2.3759210112 14.9238878361 12.4347312556 + H 2.8582777894 15.7999017557 12.6086809962 + H 1.4235273061 15.1374168884 12.7609174635 + O 9.4767435420 4.6559546293 3.4007476601 + H 10.2373277908 3.9306080865 3.3722900540 + H 8.6870951095 4.0874452673 3.5030131584 + O 15.6065701739 13.8596160293 14.6667133959 + H 16.4324191979 13.2975056889 14.5697393554 + H 16.0093097724 14.7715137967 14.9159103045 + O 0.7613507233 12.1422461662 4.4372229854 + H 0.2212213010 11.6166704280 5.0775406638 + H 1.2873052972 11.4145999173 3.9457772940 + O 0.7019529002 5.5177002575 4.3577158546 + H -0.1961436956 5.4874798461 3.8778783886 + H 1.2849578655 4.9083307605 3.8135791321 + O 6.8090485683 16.4463342889 15.0950211868 + H 6.4537600491 16.2579808887 14.1535932791 + H 5.9816942613 16.5128845221 15.6784515231 + O 17.8474849155 4.1826770051 17.7203315191 + H 17.1690233518 4.4783794611 18.4132914713 + H 18.1945939108 5.0614897374 17.3812557834 + O 1.6423394375 5.5716220418 0.2244193716 + H 0.9977956614 6.3817806794 0.1000873686 + H 2.0570596830 5.9023888339 1.0905883212 + O 17.3866909616 6.3182861251 11.9959241583 + H 18.2144109769 6.9055934317 11.9549354541 + H 17.9332895379 5.4343611145 12.2206034697 + O 11.1888335622 6.9835448638 4.8162676216 + H 11.0773456525 6.4937497599 3.9580767420 + H 11.8796130190 7.6596174941 4.5609119999 + O 2.9929853058 9.6833334892 0.2798976479 + H 3.5538071148 9.0002323222 -0.2531929185 + H 2.1124753493 9.8479212084 -0.1794498332 + O 18.8601037702 2.0236379560 0.7869968071 + H 18.2059677683 1.9858105050 1.5340027771 + H 18.3275078548 2.3752741101 0.0404074384 + O 13.7941140331 18.7881004214 7.8105299433 + H 13.5855835896 18.7543853081 8.7943102002 + H 13.0821825229 18.1798733141 7.4469753468 + O 8.6545680197 15.2150305136 17.9214822743 + H 8.2685260979 15.2909854836 16.9965466361 + H 8.2894757059 16.0907802864 18.3408566750 + O 14.3669094725 13.1046019146 12.2690963040 + H 15.0871736632 13.3040094626 11.5643411799 + H 14.8331875399 13.5378548441 13.1044246929 + O 14.1541271445 6.0757818863 3.4623798698 + H 13.7346650323 5.4294925108 4.1521735169 + H 13.7603605100 5.7278969628 2.5983496873 + O 4.9418609278 15.5279351691 0.4241554045 + H 4.8211553909 14.6058448179 0.7806795406 + H 5.4701210197 15.9430971527 1.1378024264 + O 5.5826979060 10.3622021229 15.9571820221 + H 4.5706347289 10.3599478100 15.7440066685 + H 5.7821523495 11.0467066239 16.6322765138 + O 10.2805277710 14.0752374815 2.2028398814 + H 11.1112598397 14.5087380789 1.7910109924 + H 10.0671419416 13.2430285894 1.6877747771 + O 4.1116948715 7.9165846342 17.7411140538 + H 5.1278033315 7.7226925395 17.7157721537 + H 3.6200155218 7.0571153789 17.7550267191 + O 18.4277161626 14.9861537596 0.3355557916 + H 18.5190617081 14.6423491342 -0.5818469492 + H 19.3464646901 14.8289295995 0.8003726973 + O 11.4059418547 9.6557671027 6.7825910921 + H 11.8242827810 8.9291000955 6.2457475281 + H 12.1852884661 10.0897825926 7.2523490628 + O 7.6518173390 3.0543103220 16.0420715330 + H 7.9548430693 2.1452500429 15.7082836669 + H 6.6494202593 2.9878881130 16.2861845213 + O 6.3517001129 16.5478955436 12.4014367742 + H 5.8996479527 15.8631278971 11.8067648598 + H 7.1493773321 16.8514697270 11.7513982459 + O 2.0496572330 3.7418111758 2.7041313942 + H 1.6145013534 4.0870792651 1.8695970032 + H 2.0266785467 2.7317364413 2.8242432910 + O 6.2619812863 15.8904731584 5.7080783842 + H 5.8318987783 15.9189859014 6.6183312563 + H 7.2178492227 16.0809175334 5.9751630070 + O 2.1335390929 0.7016622114 2.1239670911 + H 2.1115048467 -0.2682730518 2.3702349993 + H 1.1983885716 1.0463175316 1.9699856903 + O 16.1949739378 11.4739370396 2.4779963373 + H 15.9144224228 11.2418940022 3.4456608764 + H 15.4769510872 11.0587467829 1.9109635039 + O 11.6488671270 13.9913568430 8.1301332192 + H 11.7846121523 13.2139221173 8.7554021144 + H 12.4604352059 13.8867495329 7.4929374220 + O 13.0592537237 8.9579585189 4.4944855599 + H 13.1937359752 9.9529215716 4.5328326436 + H 13.9437961797 8.5229856271 4.7655047670 + O 14.3511935441 16.2572176898 11.7741502408 + H 13.7484200714 17.0039073034 12.0459062718 + H 13.8299313191 15.4236287834 11.8841266726 + O 7.8530423161 17.4455488853 0.6208544422 + H 7.4064555759 18.3591276106 0.7465270490 + H 7.5508244757 16.8836865712 1.4507479609 + O 9.6924957075 7.2057216890 16.0608955621 + H 9.3325940159 6.5251799163 16.7323527820 + H 9.1170266729 8.0732947660 16.0575627697 + O 5.8885803230 13.0895976468 7.7449706983 + H 5.9620231666 14.0568523799 7.6270218725 + H 6.7418066010 12.7648126126 8.1921845816 + O 16.3763438501 5.2979002010 0.8691920100 + H 17.0299709401 5.3059846701 1.6318803856 + H 16.1461225144 6.3042562081 0.8220401375 + O 6.5309079341 12.5737021476 13.3868830445 + H 7.4221969123 12.8975100574 13.7161424550 + H 5.8753278335 13.3285481507 13.5652931374 + O 15.4443970089 7.6012099530 5.2174629106 + H 16.0495392188 6.9970232404 5.8265136414 + H 14.9286448717 6.9493654269 4.6373010674 + O 5.0405187209 10.6369603273 2.0861318814 + H 5.1241274109 9.8046067686 2.7158444201 + H 4.4751708505 10.2759408367 1.3212907455 + O 5.0132370422 17.3057036730 3.7074631914 + H 5.2975808291 16.7057580868 4.4920531939 + H 4.1568506179 17.6950592422 4.0713921458 + O 1.1334599390 17.0264595480 3.1247511763 + H 1.2066620728 16.5114909182 3.9773847959 + H 1.3391152687 16.3293981184 2.3876971574 + O 17.0422416111 10.3971980041 15.9070463683 + H 17.3562674611 10.5768071197 14.9251707201 + H 17.0365861633 9.4181863641 16.0135639977 + O 18.0699615544 7.7270414555 2.9230752810 + H 17.8846665745 7.6544343105 3.9523607648 + H 19.0067387831 7.3591616544 2.8545738378 + O 13.8150107524 13.3539912342 18.5883987424 + H 14.0230764094 13.5308297730 19.5543994991 + H 13.8958448979 12.3523204765 18.5352258502 + O 5.5127133562 15.8141950605 8.3057309181 + H 5.7835808822 15.3134444271 9.1363737945 + H 5.3770748461 16.7326506924 8.6957647196 + O 10.6580123576 5.9292771675 13.5873607656 + H 10.3759947681 6.4622497186 14.3944828571 + H 11.1977927786 6.5889177878 13.0496997220 + O 8.9294333978 0.3676003158 6.1983260869 + H 8.3208021980 -0.0464302616 5.4313796268 + H 9.8060396874 0.6160971890 5.6908954559 + O 5.4161803446 10.0594056003 13.1559618802 + H 5.6845179877 9.7741062823 14.0530530035 + H 5.7530962078 11.0158657341 13.0713469704 + O 12.0175788830 18.0553941028 2.9496102223 + H 11.4185909956 17.3538751170 3.3991540042 + H 12.5287773906 17.4981162804 2.2251260177 + O 11.4537434711 15.3859222453 18.5719589619 + H 12.0570416356 14.8859306368 17.9488165280 + H 10.4816531078 15.1729197479 18.3168898796 + O 7.4189390374 15.3369686294 2.0668972545 + H 8.3476373560 14.9060366710 2.0811152777 + H 6.8431588907 14.6525075208 2.5309278022 + O 16.2655470983 7.4460202115 9.3850043649 + H 15.5387164530 8.0647426072 9.6328817943 + H 16.5444668066 6.9592439798 10.2404055444 + O 7.2539575578 12.0908174216 2.0275211110 + H 7.2196710001 12.6329297564 2.8560609470 + H 6.5915705632 11.3664123876 2.2689014967 + O 1.0301815931 12.1806132578 8.1613601388 + H 0.8535177114 13.1551733568 7.9663402507 + H 1.9849293967 12.1460299880 8.4511782534 + O 3.5940196169 2.1512159386 11.8515488303 + H 4.4584611644 1.7223329081 12.1256538787 + H 2.8928897005 1.4650493053 12.0186048802 + O 3.1155386633 9.7432368030 15.8662420692 + H 2.7316223022 10.5584925022 16.3129189013 + H 3.3113670387 9.0880304369 16.6095173904 + O 12.9458036178 12.1123108618 3.6510796287 + H 11.9792713916 11.8643772948 3.4202276518 + H 13.2679521377 12.7696672386 2.9496771026 + O 17.2068633269 5.0096252297 3.3929038977 + H 17.3518707732 4.0124244875 3.6574502852 + H 16.2940488554 5.2652797767 3.6824361621 + O 4.9914710345 2.5460325711 17.4709791079 + H 5.4021820124 2.8418816189 18.3347973853 + H 4.0458966805 2.8712073893 17.5298022125 + O 5.1126642680 4.5490170179 3.0283822493 + H 4.9572020528 4.9336350911 3.9452409479 + H 4.1808305489 4.6007855489 2.6942068671 + O 11.6558885534 5.7716763470 2.0756144697 + H 11.7099625467 4.9347402407 1.5278491768 + H 10.6900330766 5.9491307277 2.0426030736 + O 12.2248114171 7.9788007575 15.7053383035 + H 11.3051326596 7.6722244665 16.1263112657 + H 12.8157964843 7.2307327975 16.0477914158 + O 1.9251928367 12.3718353631 16.9831574820 + H 1.5586114390 13.3183348747 17.0198361072 + H 2.8258278650 12.5672053457 17.3985346597 + O 6.3803107514 9.1120964373 4.2071629350 + H 6.6006542530 9.8625869976 4.8607570618 + H 6.4076658493 8.2408311600 4.7420103834 + O 12.3707402407 1.7108755799 16.8566688257 + H 12.5412773512 2.4124659001 16.1463725978 + H 12.0592864553 0.9669323098 16.2728000282 + O 15.8256139205 18.8338723567 1.0809082989 + H 15.6737855649 17.9016912927 0.7578872558 + H 15.2852099523 19.3594399939 0.3797603401 + O 7.9641250642 12.0165505581 5.4229258602 + H 8.9177420387 12.3108502814 5.1252071346 + H 8.1844803481 11.1983827764 6.0038634142 + O 9.2380384093 4.8752558961 17.6974442295 + H 9.6001361746 4.2971180438 18.4416208316 + H 8.6597732510 4.1705167033 17.2026008373 + O 11.3010919616 2.8499835445 3.8551872516 + H 11.1940257305 2.0096603915 4.4061604216 + H 11.9574351160 3.2830896352 4.4696940440 + O 18.6573091825 16.0988843604 6.9507693547 + H 17.7523352786 16.4166998731 6.6715154702 + H 18.8207948946 15.3008733243 6.3414146959 + O 14.6802616960 1.3865763614 18.2375676176 + H 15.3301335809 1.7973195579 17.5423249094 + H 13.8241380072 1.2990933585 17.6920567455 + O 16.6001855214 17.6459177493 5.6372869457 + H 16.2023425436 18.5184548170 5.8908091266 + H 16.9318444090 17.8536120318 4.6736181088 + O 8.1853858717 17.2289901483 10.5295175057 + H 8.2761084099 18.0730755975 9.9487198492 + H 9.0490714629 16.7250339600 10.2372692901 + O 17.6636494462 9.6060039455 10.8419773623 + H 18.5849273468 9.1973754097 10.8937280731 + H 17.6234193765 10.0379997621 9.9541388836 + O 13.9637664702 4.2697757750 0.4510046622 + H 14.8806142125 4.7178412447 0.4861943458 + H 14.1133461146 3.3342954657 0.7999111742 + O 2.9733368954 9.3478258747 5.1221270541 + H 3.3964339660 10.2222918704 5.3626083138 + H 2.5825161153 9.3281800144 4.1693712947 + O 8.4664090256 2.9262231128 7.0025508080 + H 8.0373502455 2.9098412077 7.9117566334 + H 7.8238995591 2.4460511645 6.3865756951 + O 11.1667134045 3.3977164806 0.3025119029 + H 11.5555560179 2.8150976147 1.0617479019 + H 11.3436325193 2.9377319807 -0.5834491130 + O 2.8024902346 7.8143311527 7.3745413821 + H 2.5673398979 8.2379459445 8.2455144025 + H 3.0692872694 8.5663932210 6.7633991020 + O 7.3260044333 18.2989977552 4.1168131631 + H 7.5817104974 18.6794403311 3.2482731706 + H 6.3107211562 18.0776153628 4.0870634077 + O 14.1219748293 10.6661067309 0.5827254125 + H 14.9126742361 10.1551205317 0.2130454766 + H 13.4580425836 9.9150269142 0.8572124225 + O 1.2166533778 7.7624483096 12.3474384649 + H 1.4648751958 6.9725683546 11.7704036733 + H 2.0991857151 8.1631914617 12.5536043407 + O 11.8284752195 11.5618298169 16.1250401271 + H 11.9813600284 10.5828010592 15.9840838097 + H 10.8821942787 11.5992968164 16.5276485349 + O 8.1071238728 5.5295817546 7.4779506811 + H 8.1720509052 4.5290791386 7.1619858563 + H 9.0314717028 5.8797942632 7.3494852858 + O 7.7245299583 0.4177221403 14.7256525422 + H 8.3077629547 -0.0066719328 14.0498574937 + H 7.3214403272 -0.3444771367 15.2268244068 + O 12.9332878975 4.5519785154 5.5168227620 + H 13.1537057149 5.1389889359 6.3209670974 + H 13.4433206200 3.6875937541 5.7155824458 + O 4.0724997512 6.3317926746 4.8208412241 + H 4.9705319007 6.6371147350 5.1943672101 + H 3.4319905274 6.6699592534 5.5061909006 + O 17.9732572766 2.4996733108 4.1664341888 + H 18.6821523074 2.7036801181 4.8767280766 + H 17.3198444809 1.8193188143 4.4686815845 + O 17.1044097354 6.1603841470 7.1756843248 + H 16.8486037610 5.1907686425 7.3161743001 + H 16.6981901182 6.7105851178 7.9451905848 + O 16.9001492291 14.2779331054 2.5843854087 + H 17.0030945347 13.2982359891 2.7505429489 + H 17.4359396959 14.4894751491 1.7474707657 + O 13.4631832969 7.9102996627 13.3763173365 + H 13.9852748235 8.7908142306 13.4129390982 + H 12.9277585507 7.9453782874 14.2660770475 + O 2.0396032183 15.0948022330 1.5234551996 + H 2.5387564134 14.9808895874 0.6716958682 + H 2.6248466545 14.5522909974 2.1711523180 + O 16.2293594662 2.5376527214 16.3030749525 + H 17.0048520520 2.8232669140 16.8778292779 + H 16.0927881494 3.1696102615 15.5272691248 + O 17.4391064449 10.7435880358 13.2615272880 + H 17.7879734370 10.1517801343 12.5121063328 + H 17.4593643759 11.7220233967 13.0054917760 + O 10.0901466168 0.6435815903 12.1298426619 + H 9.9157945494 1.4505464633 12.6911366251 + H 9.4793189887 0.6765084967 11.3535223835 + O 2.5032923717 6.8671275640 2.4480059555 + H 2.7667341531 6.7158997024 3.4039810318 + H 3.0099951072 7.6704696669 2.2119761521 + O 8.6529547172 9.5804403117 6.4923963030 + H 8.8997883334 8.9455566302 5.7744243658 + H 9.4838385733 9.6751991340 7.0441310757 + O 2.9701464908 15.4008569287 6.9562199743 + H 3.8081957552 15.2645853028 7.4817200463 + H 2.7243273905 16.3460839439 7.0755396714 + O 15.6728280406 8.1136325405 0.7985208599 + H 14.9669856552 8.0548756389 1.5185225153 + H 16.5092348595 8.3184218898 1.3032658066 + O 3.4547884056 3.0619031924 5.4774705337 + H 2.9396682350 3.5304375208 6.1860634232 + H 2.9262198796 3.1686376672 4.6385985175 + O 7.0011425391 12.9567465628 18.4161648862 + H 7.3586150581 13.9030769748 18.4640783598 + H 7.1540020792 12.5914775334 19.3931309104 + O 2.5474092591 0.6004452429 18.3953335146 + H 2.4482765805 0.6189820342 19.4170953783 + H 2.4614145344 1.5689382858 18.1650102576 + O 16.1169963294 5.0112892189 15.0809679591 + H 16.7859163058 5.6629232954 15.4651697770 + H 15.2163711070 5.3099829920 15.3869371360 + O 0.2431992707 10.0991325336 17.8011267735 + H -0.0606803342 9.8113162612 16.8920208810 + H 0.4894491696 11.0722953013 17.6778636029 + O 10.9919055038 6.1524595979 7.5702479689 + H 11.9376267639 6.3233728799 7.8421200851 + H 10.9781950587 6.3919215616 6.5774640146 + O 11.0599516811 16.0987655892 14.7799202855 + H 11.6954520282 15.2936583214 14.5626765334 + H 11.3188565475 16.2047326827 15.7370143064 + O 1.1386367780 14.7851287994 4.8572535660 + H 1.0114709744 13.7610444224 4.8155636801 + H 1.8842964482 15.0052623181 5.5298896934 + O 8.9316307469 12.1063037783 16.4335588813 + H 8.8971483739 12.9403585981 15.8267559643 + H 8.4231662090 12.3740015796 17.2751620647 + O 18.3837051403 10.2213374945 1.2121399116 + H 18.6318510417 10.3303484918 0.2498151705 + H 17.7747913745 11.0015099207 1.4372824732 + O 4.5063386811 13.1097622650 17.1777591409 + H 5.4077672037 12.9571487577 17.6292925587 + H 4.7960928559 13.2877103240 16.2024403987 + O 4.5385338528 14.3171388572 14.6311522663 + H 3.6897598737 14.3628920849 14.0690143614 + H 4.4467896678 15.1343350811 15.2162977650 + O 10.3766664451 0.2839568718 0.4553487380 + H 10.0357376230 -0.6415330804 0.5442564709 + H 9.5978894647 0.8326196057 0.7217922858 + O 1.7382794661 9.7604721675 2.8781589008 + H 0.7660409256 9.5151366444 2.8003710117 + H 2.0335682766 9.8546892346 1.9285956597 + O 10.6025363541 12.2280861626 5.5401297580 + H 11.0922080584 12.7511485584 6.2369828807 + H 10.8742339902 11.2960656183 5.8151826624 + O 0.4020390251 2.7275776252 6.7612772625 + H 0.6949979916 2.0784276372 7.4691819040 + H 0.1982056193 3.6236096483 7.1366382402 + O 12.7155381660 5.2735168953 17.1846903894 + H 13.2997387420 4.9197738470 17.9395583253 + H 11.7789928872 5.1932775621 17.5379125000 + O 16.5502508236 0.0168411763 14.3405809273 + H 16.2880586445 0.8339675806 13.8081559132 + H 16.5491922542 0.4400379017 15.2732447962 + O 17.6045226177 6.8757650463 16.6747561363 + H 18.2767821479 7.2048025034 15.9656018047 + H 18.0773160703 7.1971859481 17.4994152100 + O 1.9000101431 18.5816313425 11.2789608930 + H 2.2282724472 18.1272559510 12.1129800825 + H 1.9466413846 17.8848022490 10.5474892470 + O 0.7089479364 8.6904076439 15.1312946812 + H 1.6763034093 9.0352368205 15.2500854240 + H 0.5714821405 8.4569579283 14.1438231790 + O 18.8926975790 7.6793092760 5.8437656803 + H 18.3856763786 7.0021055337 6.4136968552 + H 19.5781032258 7.2150541568 5.2812226512 + O 11.1709565367 2.9978402295 7.8881750886 + H 10.9783639728 3.9452460131 7.6365366024 + H 10.4675895439 2.5384578952 7.3442242073 + O 11.8898814250 17.6407957506 12.4814266194 + H 11.2016051374 18.3828115848 12.5358600582 + H 11.5468735863 16.9543046911 13.0961875390 + O 8.0666689419 2.8024098128 11.4689443189 + H 7.8270432458 3.4159110651 12.2542201814 + H 8.6879977084 3.4015803013 10.9545719770 + O 18.7639691813 10.2891521020 6.4439198574 + H 19.2686264885 10.8950278867 7.0799266444 + H 18.8944817181 9.3101394404 6.6881687883 + O 17.2437880835 11.9406250692 8.6240542257 + H 18.2583466117 11.8711346353 8.6227433982 + H 16.9656563260 11.6835634831 7.7098565604 + O 14.5631670831 1.8358418841 6.2319158679 + H 14.7218515401 1.2840416828 5.3917784098 + H 14.0991764139 1.1746308867 6.8669935703 + O 17.2488630655 12.2191669061 17.9212375358 + H 16.4372743818 12.1807078302 18.4537428303 + H 17.0596070164 11.7435032672 17.0665442916 + O 12.8958542430 8.4615067188 1.6828189896 + H 12.8274225804 8.6417216483 2.6743912678 + H 12.5180065546 7.5175396440 1.5949925814 + O 19.0214052104 4.4377139242 9.1909086949 + H 18.8504982761 3.4664214757 9.3849033529 + H 18.6920233175 4.9168613248 9.9882455941 + O 4.5804804736 16.3944966746 16.7988465299 + H 4.7624478445 16.1632118417 17.7734468127 + H 4.0270424570 17.2182020617 16.7948359382 + O 6.7808619169 1.2176076027 1.0000095855 + H 6.9156776688 2.2217012341 0.8310933128 + H 5.7903466048 1.1478457185 1.0165836872 + O 7.7049120322 6.1020397328 1.6457967076 + H 7.0053318921 6.3707039233 2.2971146151 + H 8.5826161299 6.1134584622 2.1349047413 + O 5.7364575450 0.5970862114 11.7577359267 + H 5.9698713037 -0.3027693499 11.4146575306 + H 6.6059459037 0.9215004536 12.0891764187 + O 13.8311445860 14.2407149525 2.2564958037 + H 13.5793233167 15.2514793606 2.4134478337 + H 14.7895206996 14.1909377686 2.5951568597 + O 9.5075906734 4.8853560548 9.8359681717 + H 8.7102655615 5.2038459217 9.3261930107 + H 10.2801393110 5.1428855857 9.2820063197 + O 6.4425562765 7.1567181941 5.9662983613 + H 6.9926417011 6.5809805415 6.6688033599 + H 5.8866762426 7.7634608809 6.5384508619 + O 3.3767947798 0.1934787847 5.5101829921 + H 3.3509863635 1.1832589070 5.3236696925 + H 2.3702157068 0.0313249259 5.6780189086 + O 3.6505300206 17.1072750193 13.3053741684 + H 3.7856224913 17.9568535651 13.8320954949 + H 4.5989761285 17.0719777617 12.9342417567 + O 12.0907673424 2.7334552448 10.5224291970 + H 11.6871727219 2.6430348004 9.5754084077 + H 11.4094704306 2.9165413649 11.2483759251 + O 18.9901080140 15.8057297178 13.4457725414 + H 19.2273165919 16.6641521301 13.9464009140 + H 18.4306848784 16.1396488490 12.6865164636 + O 6.6563084394 2.5796793615 9.1136903208 + H 6.9426484603 2.7041543691 10.1126151593 + H 5.6767881904 2.4140567273 8.9330402572 + O 13.5266100928 15.1242549703 16.6233027178 + H 13.6892607503 14.3174639296 17.2109465191 + H 14.1698506081 15.0838516378 15.8756114848 + O 10.8765282980 15.9376368444 4.1432575999 + H 10.0246344675 16.3540264149 4.4720994321 + H 10.3933072785 15.1833398153 3.6688536855 + O 10.0962819358 15.7052471949 9.4844719738 + H 10.7695691842 15.2730019310 8.8475238221 + H 10.2434729355 15.1441206668 10.2891643208 + O 0.8382188335 16.5661032069 9.4420563966 + H 0.5615313934 16.4797548938 8.4568270277 + H -0.0234346843 16.6850040067 9.9414597204 + O 16.2955321689 14.7402760078 5.4503799082 + H 16.6002091835 14.5847225936 4.5023327802 + H 16.0333817389 15.7185043543 5.4941917910 + O 0.2696672991 4.3256629903 12.1662716543 + H 1.2078625561 4.6985761297 11.9713001432 + H 0.3204271562 3.3228975124 12.0247201265 + O 6.7661669492 7.2398058055 17.9708491041 + H 7.4049690952 6.8644397171 18.6697006379 + H 7.4048391629 7.8674924445 17.5175354025 + O 6.3976125022 3.9668517546 0.6839014424 + H 7.1555898999 4.5556996745 0.4339746673 + H 6.0723068022 4.1908205235 1.6439492235 + O 15.6983640279 3.7892816052 7.9953433436 + H 15.3266109257 2.9237131489 7.5821243120 + H 15.3584484984 3.7274753487 8.9404835579 + O 11.6483453023 13.6667854749 11.2528958834 + H 11.2381150136 13.6899673554 12.1845340937 + H 12.3484033874 12.9639380639 11.3353996169 + O 17.8281028520 13.4099273316 12.6058585729 + H 17.7208489153 13.6828655613 11.6350625331 + H 18.0460087303 14.2811846135 13.0833236538 + O 13.7611550055 13.4416282481 6.1066746305 + H 13.4142086074 12.9999885086 5.2640150998 + H 14.7484627632 13.5315166609 5.9175616265 + O 5.9548604255 13.4992598342 4.2764061924 + H 5.8507293277 14.3404957386 4.8493169642 + H 6.5867501029 12.8767626195 4.8189728620 + O 2.1788014465 10.0172583973 10.5044138622 + H 1.9634026649 10.7364098494 11.1519898819 + H 2.5994403609 9.2315762540 11.0085078000 + O 2.4756828188 5.4398656193 11.0662929624 + H 3.3632755999 5.0526900672 11.2859259473 + H 2.3652644455 5.3312558246 10.0619214520 + O 1.7351652522 15.0426024625 17.5250266056 + H 2.7048814578 15.1103194075 17.2877153987 + H 1.3890372630 15.9904682419 17.4994974957 + O 17.8461386511 18.3992416152 3.2238721771 + H 18.6759949460 17.7493228178 3.1299188662 + H 17.3970294166 18.3342643119 2.3211598011 + O 12.9865056713 1.4476558609 1.6681577763 + H 13.4370952807 1.3239146949 0.7814529116 + H 12.3023804919 0.7101017970 1.6934143150 + O 13.2093920633 16.8197770284 1.0657453105 + H 12.5444284705 16.3520268044 0.4143379437 + H 14.1004134713 16.9230262611 0.6293738646 + O 17.4745776214 17.0874459279 11.6104922282 + H 16.5197949298 16.7907117164 11.7919410364 + H 17.3680439374 18.0329665636 11.2763124269 + O 4.5152355041 18.7169308518 7.8891977102 + H 4.3238176086 18.6890575979 6.8913846020 + H 4.2864443159 19.6311763596 8.2069093480 + O 12.0645240616 17.1922241993 6.4756895559 + H 12.3286535665 16.4806595447 5.8285258166 + H 11.1159087805 16.9359705331 6.7167556133 + O 8.4641582524 0.3977825816 8.8311560804 + H 7.7196580489 1.0914611229 8.9500345349 + H 8.4155013008 0.3774293606 7.8070398958 + O 13.7045151564 6.1177069863 8.0113681454 + H 14.5143743515 5.5217125265 7.9819998771 + H 14.0310820905 6.7777387175 8.6912413492 + O 18.8905509521 7.5724496003 0.1770218567 + H 18.6295214068 7.6359385190 1.1474482050 + H 19.0366472252 8.4258315669 -0.3380194669 + O 13.6775760052 0.2960384580 11.3006487473 + H 13.1920293036 1.1519180791 11.0151283324 + H 12.9083321364 -0.2165902361 11.7137492782 + O 1.5409627717 17.6471197801 16.4690505709 + H 1.2735154138 18.0375166176 15.5681659746 + H 1.6080887206 18.3978178727 17.1265643124 + O 3.7999984440 8.2840474251 11.8831587112 + H 4.4129977483 8.0231006865 11.1144591839 + H 4.4861628220 8.9364410461 12.3411113145 + O 3.9900473238 13.1708252180 2.2893582389 + H 4.5027163247 13.2950970687 3.1431252173 + H 4.1074250250 12.1832220242 2.1658161056 + O 15.9043306984 2.6630524864 12.8671412279 + H 15.1099056403 2.5631032645 12.2227642321 + H 15.7589233157 3.5127682533 13.3721733724 + O 0.3602067114 18.3629524499 14.2138931607 + H -0.6390858633 18.5663974192 14.4445003050 + H 0.5291384109 18.9952926765 13.4419767589 + O 2.2187850483 3.3119725465 17.7065160871 + H 1.8680775420 3.9881060594 18.3806449911 + H 1.4809426645 3.2726614492 17.0564483106 + O 14.7394431742 0.4395305503 3.6214572174 + H 13.8169138612 0.5627481484 3.2203159435 + H 15.3103751080 0.1312508327 2.8670055719 + O 3.8856854416 2.3344085239 8.9695009668 + H 4.0003367928 2.4614645260 9.9799369319 + H 3.7928153814 3.2597890001 8.5632178922 + O 11.3544237886 0.5453972749 5.2080126962 + H 11.5698957115 0.2178758480 4.2659869927 + H 11.7455838784 -0.1830090375 5.7895871007 + O 6.2011952553 2.5106792610 5.1429583320 + H 5.2991206111 2.9322324629 5.2434353358 + H 6.0498908482 1.9111632826 4.3666976543 + O 14.5065481325 10.4385419455 13.4546160008 + H 14.3300479876 11.4149857471 13.5619615159 + H 15.5326828429 10.4936425971 13.4065693111 + O 1.0442054774 18.2716463538 5.7532249351 + H 0.1787704280 18.1245764676 5.2339226917 + H 0.8183525875 17.7288540219 6.5540865275 + O 18.5176002812 1.6621044288 12.3813911363 + H 17.6195131589 2.0042876278 12.6796759107 + H 18.2413062596 1.3022122700 11.5035109437 + O 14.6826305196 3.3326100535 10.4620043674 + H 14.8072015146 4.2131903513 10.9457897944 + H 13.7956075956 2.8950377078 10.7772980601 + O 3.7435166962 12.0392729934 5.9014500987 + H 4.6082015473 12.3698036969 6.3017524481 + H 3.3342472344 12.7682153556 5.3763445966 + O 8.9576161164 16.7507382335 6.9531171124 + H 9.0584051968 17.7838564544 7.0080118754 + H 8.9044162790 16.4565123287 7.9108473232 + O 16.3570184894 14.0937219840 10.3802028121 + H 16.7926909863 13.5911258447 9.6254696737 + H 16.2914813160 14.9936249308 9.9813984749 + O 16.2337704044 0.8342797616 10.7131594962 + H 15.3856274335 0.3245019985 10.9362358154 + H 15.8489490774 1.7665578090 10.6104804207 + O 2.3118265251 14.0566747324 9.9429496992 + H 2.1279849004 13.9795536996 10.9332388287 + H 2.1880475477 15.0501119703 9.8800088492 + O 12.7735391806 3.6586389159 14.7909313400 + H 13.1790947420 4.1043119767 14.0027162828 + H 12.6333415737 4.4037007128 15.4584310414 + O 7.5699105670 4.7679918605 13.6723729557 + H 8.4163423626 5.2402679870 13.4596999907 + H 7.5684878865 4.3546649349 14.5904184057 + O 1.0525225366 1.9088593184 9.6751481101 + H 2.0636600920 1.9497469226 9.4019090734 + H 0.8918444788 0.9310839330 9.9119087253 + O 2.5876656668 4.8734347174 8.2700146491 + H 1.5819463264 4.7262338447 8.4618816810 + H 2.6929016954 5.6192658671 7.6102188004 + O 12.0301899588 13.5437305614 14.2247923719 + H 11.8454665058 12.7930437110 14.9237153633 + H 12.8808795315 13.3419747515 13.7467545628 + O 8.0070888348 9.4547524902 16.3359071297 + H 7.1054998292 9.7153481419 15.9451329738 + H 8.5434327356 10.3112939639 16.4278767130 + O 16.1730022184 10.6047877165 4.9536965927 + H 17.0937997527 10.5839545831 5.4082987731 + H 15.8808251778 9.6104406880 4.9620085991 + O 8.8504538236 14.3834595995 14.4299222289 + H 8.3270856033 15.1937972312 14.7235238389 + H 9.7851851786 14.7487750176 14.3927950831 + O 5.1798200430 14.3177422875 10.8214330211 + H 5.3379014293 13.4029530100 11.1836306761 + H 4.1905438115 14.3709717162 10.5563869775 + O 4.5292792576 0.2395498860 14.6794570272 + H 4.1690786414 0.3867460133 15.5953299309 + H 5.2866216381 0.8665392589 14.5716673085 + O 15.6294221096 16.0333661301 18.8541094526 + H 16.1561909825 15.3145033023 19.3299361585 + H 15.6040064344 15.6576587653 17.9156138356 + O 14.6255512705 5.3199841641 12.5167594312 + H 15.5624905894 5.5572417576 12.7676271791 + H 14.1191856559 6.1839906604 12.5900848094 + O 10.4746807717 3.0217270460 13.2095608519 + H 11.0691562565 2.7479502754 13.9451355093 + H 10.5930774653 4.0122652159 13.1486600986 + 632 + i = 5, time = 5.000, E = -3625.7433386338 + O 11.6379130424 10.9243445302 9.9974888223 + C 12.9515141770 10.3395044795 10.0218889492 + H 13.3753239329 10.5503696011 11.0534410466 + C 10.7458790617 10.0272483351 10.5575831918 + H 10.6694664882 10.1511477075 11.6590389456 + H 10.7805517690 8.3473674327 9.1656332195 + C 11.2663955658 8.5658225457 10.1153129580 + O 10.9533744539 7.5877309245 11.1194759658 + H 10.0655591380 7.1620899963 10.8589970514 + C 7.3214989045 10.4230456789 9.4170064248 + N 7.7067569246 11.7112212574 9.3664453835 + C 8.9969710786 11.6784821319 9.7188760806 + H 9.6772218145 12.5136932976 9.8416223013 + N 9.3942374566 10.3619241417 9.9616767070 + N 5.9495157769 8.4684680451 9.4766145749 + C 7.0721799680 7.7568954847 9.8218048358 + H 7.0295954182 6.6633425777 9.9445189755 + N 8.2531234893 8.2316885590 10.0949191177 + C 8.3481155586 9.5464894882 9.8373511737 + C 6.0586303444 9.8012666499 9.2013956192 + N 4.9537237317 10.5751748268 8.8681336623 + H 4.0204305224 10.0743099268 8.9294715630 + H 4.8986742365 11.6253021413 8.7045888351 + H 12.8629139825 8.6275200351 8.7514794789 + C 12.7657962854 8.8073104420 9.8486353796 + O 13.6778990543 8.0016812183 10.5414260908 + H 13.2799749324 7.6249051945 11.4059464732 + C 13.8882250628 11.0872049001 9.0312401258 + H 14.9184208174 10.9648593472 9.3765246911 + H 13.7568955264 12.1594846489 9.2367717833 + O 13.7967037059 10.6374256540 7.6701617493 + H 14.5748701502 10.9834546870 7.1802487330 + O 15.6340482340 16.5719744620 15.2149522985 + H 14.8940908397 17.0551561157 15.6622393380 + H 16.0616973026 17.2647532746 14.6149047961 + O 2.3775431259 14.9198123889 12.4287588021 + H 2.8396280615 15.8176254926 12.5846190247 + H 1.4153883686 15.1313079166 12.7790234092 + O 9.4745599580 4.6572745343 3.3950975691 + H 10.2375634321 3.9343489701 3.3440115305 + H 8.6798674149 4.0672534460 3.5063247461 + O 15.6025672920 13.8599407425 14.6633111993 + H 16.4174665810 13.2801669716 14.5959934636 + H 16.0169954818 14.7623264320 14.9290036797 + O 0.7623953139 12.1401863490 4.4429196801 + H 0.2225809204 11.5914240369 5.1029478777 + H 1.3043506099 11.4155580869 3.9671962515 + O 0.7046110016 5.5169399839 4.3591620087 + H -0.1947848119 5.4918893451 3.8875702046 + H 1.2903417430 4.9107299239 3.7993288999 + O 6.8038872692 16.4452938217 15.0906529841 + H 6.4573314659 16.2699813380 14.1443720927 + H 5.9675145426 16.5188454102 15.6885551466 + O 17.8499137657 4.1863999181 17.7204605564 + H 17.1857967952 4.4982860938 18.4399726905 + H 18.1701401785 5.0611980736 17.3702857006 + O 1.6449480789 5.5656322163 0.2208037313 + H 0.9965084005 6.3733074822 0.0934644156 + H 2.0561293917 5.9320644654 1.1030150187 + O 17.3830151239 6.3184856186 12.0004418749 + H 18.2252486387 6.9058654295 11.9943842543 + H 17.9359105008 5.4506789437 12.2132705701 + O 11.1885195106 6.9900782484 4.8119098111 + H 11.0988967381 6.4814869609 3.9682507331 + H 11.8874886458 7.6602505090 4.5638676140 + O 2.9933120349 9.6824539112 0.2828892951 + H 3.5706896653 9.0022616600 -0.2742984272 + H 2.1186463812 9.8745146249 -0.1938031210 + O 18.8599473678 2.0221067295 0.7922283697 + H 18.1951046345 2.0010363815 1.5472197087 + H 18.3269565351 2.3756823521 0.0301727320 + O 13.8000641858 18.7852785815 7.8154777329 + H 13.6106068305 18.7615686759 8.7941973318 + H 13.0624823309 18.1590147027 7.4617905967 + O 8.6589815886 15.2129281296 17.9190657970 + H 8.2691131211 15.2992081374 16.9996883177 + H 8.3145416300 16.0973867610 18.3403366506 + O 14.3711293939 13.1095175363 12.2644397284 + H 15.0769129808 13.3314258794 11.5671503486 + H 14.8446353399 13.5332752582 13.0920123569 + O 14.1516913638 6.0653990530 3.4647347688 + H 13.7299552934 5.4036665837 4.1587431169 + H 13.7628602826 5.7111987228 2.6199308664 + O 4.9367999707 15.5300752438 0.4247866403 + H 4.8208762694 14.5885319736 0.7793198613 + H 5.4731293930 15.9476637629 1.1453355215 + O 5.5813877890 10.3598715738 15.9610686512 + H 4.5596826655 10.3701007855 15.7279449696 + H 5.7982314996 11.0532969180 16.6450782384 + O 10.2739753226 14.0811588337 2.2025133302 + H 11.0792619060 14.5028280140 1.7714032504 + H 10.0501679507 13.2654745146 1.7064539504 + O 4.1179167052 7.9186635644 17.7464889782 + H 5.1904648840 7.7049992182 17.7649214477 + H 3.6058744200 7.0524624505 17.7594212155 + O 18.4285431634 14.9876700787 0.3425075993 + H 18.5182404884 14.6432823795 -0.6065356840 + H 19.3407931798 14.8342625685 0.7831620626 + O 11.4079588280 9.6537377113 6.7877105503 + H 11.8234064865 8.9491178977 6.2559219608 + H 12.1979148108 10.0959025382 7.2581267434 + O 7.6529063976 3.0580693115 16.0352555213 + H 7.9712710567 2.1352154124 15.7184116755 + H 6.6672658872 2.9845520930 16.2883107949 + O 6.3453888935 16.5528989102 12.3975331524 + H 5.8954090727 15.8648237918 11.7682484003 + H 7.1538711597 16.8564671026 11.7636586047 + O 2.0456183904 3.7385916695 2.7095466465 + H 1.6127947218 4.0815200660 1.8463427481 + H 2.0587275948 2.7368591301 2.8194848420 + O 6.2568106822 15.8899684256 5.7027452428 + H 5.8381871579 15.9258061479 6.6325143176 + H 7.2314774483 16.1126350184 5.9692541906 + O 2.1288265159 0.7068474977 2.1249371160 + H 2.1102844767 -0.2870973427 2.4004320143 + H 1.2029068896 1.0324941305 1.9340474738 + O 16.1951006788 11.4698834640 2.4727837503 + H 15.9224227200 11.2421610411 3.4401773280 + H 15.4863465234 11.0391597776 1.9036102311 + O 11.6482750292 13.9916672841 8.1350176599 + H 11.7743854732 13.2334404201 8.7483885196 + H 12.4484218272 13.8678714143 7.4824641362 + O 13.0638395528 8.9654563130 4.4961449657 + H 13.1746047362 9.9607951516 4.5358993750 + H 13.9305914619 8.5423025561 4.7832838293 + O 14.3565152241 16.2546457290 11.7727598233 + H 13.7544105135 16.9936940164 12.0368721850 + H 13.8405245086 15.4188531285 11.8905601069 + O 7.8546522622 17.4446819482 0.6211420778 + H 7.4353010813 18.3615478040 0.7584655482 + H 7.5799948411 16.8919761433 1.4307895691 + O 9.6951327930 7.2079729068 16.0586780658 + H 9.3537763496 6.5104178974 16.7312094697 + H 9.1298526196 8.0865392660 16.0780914261 + O 5.8824361095 13.0922164467 7.7452228142 + H 5.9585722379 14.0523618345 7.6316824839 + H 6.7483126416 12.7492963480 8.2162940014 + O 16.3774805027 5.2968305701 0.8749962053 + H 17.0365909176 5.2992184272 1.6706965715 + H 16.1755015229 6.3160499665 0.8039761321 + O 6.5306320449 12.5787505885 13.3888801108 + H 7.4167049409 12.9069411225 13.7157500679 + H 5.8764554575 13.3172492167 13.5908678032 + O 15.4440946526 7.5999885119 5.2125968720 + H 16.0255668335 7.0092782342 5.8423434802 + H 14.9457697452 6.9472528080 4.6140836881 + O 5.0446570094 10.6345817128 2.0835008502 + H 5.1248286538 9.8371376395 2.7143860434 + H 4.4482094352 10.2772868964 1.3354357170 + O 5.0179523974 17.2988958458 3.7003736736 + H 5.2775142660 16.6784352734 4.4917575278 + H 4.1687693381 17.7196126665 4.0613058449 + O 1.1324637981 17.0203896848 3.1279276603 + H 1.2137263606 16.4907054990 3.9768155515 + H 1.3111302809 16.3146295244 2.3817116675 + O 17.0457619598 10.3950619624 15.9121033061 + H 17.3410740611 10.5697440091 14.9240511817 + H 17.0290733652 9.3981463753 16.0161254344 + O 18.0673729896 7.7315111034 2.9187973580 + H 17.9087430144 7.6533437382 3.9273220512 + H 19.0121321090 7.3288146102 2.8462308289 + O 13.8088856313 13.3530783343 18.5814660297 + H 14.0343162426 13.5584740809 19.5749377725 + H 13.9056051962 12.3492171720 18.5450219747 + O 5.5103199307 15.8175369891 8.3075750183 + H 5.7824106541 15.3044944175 9.1701843438 + H 5.3640710121 16.7727727342 8.6951675987 + O 10.6701092418 5.9272025067 13.5943242234 + H 10.3780466934 6.4477090980 14.4072376310 + H 11.2035489924 6.6034143904 13.0571727024 + O 8.9310552900 0.3680469150 6.1997138967 + H 8.3042694348 -0.0240001076 5.4482559024 + H 9.8049515813 0.6044776928 5.6847023183 + O 5.4202559552 10.0618581555 13.1535471042 + H 5.6728306474 9.7820137959 14.0741093211 + H 5.7600984383 11.0219440719 13.0824829383 + O 12.0156105995 18.0605491171 2.9426028428 + H 11.4527925497 17.3566596365 3.4078592723 + H 12.5446260801 17.4992197448 2.2276805118 + O 11.4507990177 15.3838706514 18.5747089330 + H 12.0656339197 14.8740915725 17.9739845414 + H 10.4836854737 15.1924492542 18.3091713555 + O 7.4200236182 15.3291032856 2.0641325960 + H 8.3460980729 14.9206950320 2.1159202141 + H 6.8499409275 14.6513866625 2.5520395014 + O 16.2581520208 7.4508363729 9.3840610605 + H 15.5195023942 8.0848074054 9.6402188828 + H 16.5425912726 6.9861202884 10.2415540708 + O 7.2555053010 12.0937373598 2.0325911749 + H 7.2150329892 12.6400352617 2.8624467999 + H 6.5879264449 11.3569590811 2.2791987780 + O 1.0300841829 12.1795076917 8.1685890918 + H 0.8620489047 13.1410234727 7.9926097645 + H 1.9821670717 12.1458721109 8.4410037138 + O 3.5923828113 2.1464456745 11.8469279261 + H 4.4627003442 1.7275611670 12.1137825463 + H 2.9115687622 1.4537570224 12.0138887529 + O 3.1188235562 9.7442944338 15.8631385454 + H 2.7172178600 10.5651645853 16.3153180539 + H 3.3264468625 9.0706503217 16.6037880299 + O 12.9420611100 12.1084226039 3.6458747748 + H 12.0066921933 11.8746084705 3.4346619062 + H 13.2676890985 12.7699358473 2.9323561681 + O 17.2030455701 5.0188303093 3.3937022871 + H 17.3491602404 4.0104377116 3.6679933728 + H 16.2863939280 5.2823620410 3.6507511011 + O 4.9955882917 2.5454164092 17.4745185205 + H 5.3968388277 2.8498041185 18.3216867689 + H 4.0447875921 2.9053337459 17.5118306550 + O 5.1075581569 4.5482669038 3.0349582998 + H 4.9222704505 4.9646988774 3.9614690915 + H 4.1739532634 4.5911137213 2.6891138889 + O 11.6573287351 5.7802305118 2.0787092224 + H 11.7111579720 4.9375288282 1.5132113112 + H 10.6882505903 5.9403848231 2.0494764664 + O 12.2340098440 7.9764007902 15.7063135249 + H 11.3120037551 7.6518014373 16.1257506344 + H 12.8125311961 7.2417793450 16.0366795076 + O 1.9283346193 12.3704558166 16.9845356195 + H 1.5682470740 13.3144507165 17.0051798589 + H 2.8314969237 12.5817071135 17.4138363196 + O 6.3759974566 9.1138618982 4.2152739497 + H 6.5692801501 9.8492822049 4.8508010062 + H 6.4093627215 8.2544077250 4.7480170672 + O 12.3775148136 1.7103839135 16.8547883090 + H 12.5505585670 2.4258646869 16.1289650135 + H 12.0516192211 0.9812876514 16.2694753573 + O 15.8212814279 18.8338041228 1.0803672238 + H 15.6857042614 17.9059817563 0.7447518269 + H 15.2817284388 19.3637763533 0.3698740292 + O 7.9568832170 12.0206246787 5.4257979561 + H 8.8870998573 12.3248532604 5.1497223626 + H 8.2028052240 11.2131576096 6.0067541666 + O 9.2411482139 4.8739565975 17.6964196608 + H 9.6182944088 4.2912292165 18.4350008268 + H 8.6782812216 4.1714277265 17.2017668871 + O 11.3019561020 2.8417847665 3.8571861963 + H 11.1792758816 2.0082653677 4.4241942797 + H 11.9518587196 3.2760069012 4.4962775723 + O 18.6569205764 16.1049514785 6.9505765445 + H 17.7465234867 16.4318874597 6.6641561617 + H 18.8288567144 15.3224492583 6.3398557723 + O 14.6801143095 1.3882732800 18.2438320073 + H 15.3198678091 1.8151633684 17.5373852530 + H 13.8229149585 1.3162897770 17.6952782761 + O 16.5932484216 17.6428691649 5.6382676285 + H 16.1815445100 18.5098852815 5.9071683953 + H 16.9085154492 17.8773513787 4.6584293976 + O 8.1785435871 17.2233140888 10.5339919676 + H 8.2600170252 18.0855361889 9.9494653481 + H 9.0308634182 16.7424191337 10.2246805578 + O 17.6698177153 9.5958955581 10.8467284942 + H 18.5762141192 9.2083895343 10.8723307969 + H 17.6067004591 10.0555073178 9.9426346795 + O 13.9651117990 4.2713660021 0.4517703220 + H 14.8963370498 4.7197267669 0.5145866414 + H 14.1122282461 3.3490084229 0.7760125632 + O 2.9790591484 9.3510210639 5.1147478607 + H 3.4020668835 10.2540536495 5.3472644003 + H 2.5525873762 9.3184646714 4.1846733377 + O 8.4703350233 2.9263741538 7.0059729618 + H 8.0326266838 2.9086780234 7.9134567699 + H 7.8218364946 2.4463009265 6.3836247046 + O 11.1663818715 3.3958332541 0.3120641727 + H 11.5407148070 2.8134905865 1.0408013256 + H 11.3427494882 2.9389969012 -0.5767462063 + O 2.8082682036 7.8177657013 7.3673494242 + H 2.5499766466 8.2242703172 8.2362876313 + H 3.0570309948 8.5908556754 6.7393808108 + O 7.3257610271 18.3013290750 4.1195448754 + H 7.5789146764 18.6883413631 3.2366127092 + H 6.2943485942 18.0876501735 4.0930459385 + O 14.1198979014 10.6689199414 0.5757172608 + H 14.9112410304 10.1571493482 0.2115391469 + H 13.4836780544 9.9145075993 0.8454683729 + O 1.2159960776 7.7596398449 12.3487242264 + H 1.4813836021 6.9480934473 11.7930581201 + H 2.1354869215 8.1588636625 12.5477900364 + O 11.8266050850 11.5614890266 16.1296138645 + H 11.9882080687 10.5885563821 15.9819782755 + H 10.8762508514 11.5914181414 16.5101525358 + O 8.1116373435 5.5301064492 7.4824870381 + H 8.1711636073 4.5077038136 7.1453089120 + H 9.0433353381 5.8627510291 7.3780146619 + O 7.7233789583 0.4170884373 14.7193914777 + H 8.3079053197 -0.0116229172 14.0480346396 + H 7.3232185807 -0.3521934644 15.2252416802 + O 12.9307351631 4.5517838751 5.5171513999 + H 13.1466088177 5.1356108722 6.3092804556 + H 13.4585463337 3.7025366503 5.7233163777 + O 4.0727129759 6.3349522276 4.8243550012 + H 4.9860310610 6.6446169865 5.1947551465 + H 3.4420185222 6.6711783549 5.5285081443 + O 17.9737407496 2.4914515519 4.1681231259 + H 18.6678903901 2.6889263802 4.8702094278 + H 17.2997285567 1.7949529192 4.4729419574 + O 17.1099323806 6.1609151754 7.1764236903 + H 16.8397473607 5.1844906473 7.2997633927 + H 16.7055014187 6.7089152456 7.9576834593 + O 16.8996431363 14.2873084516 2.5810272196 + H 16.9775911469 13.2994993164 2.7513127730 + H 17.4782352119 14.4942890852 1.7484123332 + O 13.4641107569 7.9125197514 13.3687112958 + H 13.9992638101 8.8003514422 13.3920628721 + H 12.9285688582 7.9683552769 14.2543646167 + O 2.0408868569 15.0922334496 1.5275508376 + H 2.5313765337 14.9899011482 0.6723031954 + H 2.6244073338 14.5410977689 2.1529281935 + O 16.2333453196 2.5403239584 16.3079513625 + H 17.0448653952 2.8457743778 16.8556299175 + H 16.0844939264 3.1615889016 15.5331618232 + O 17.4359917085 10.7386812800 13.2573240993 + H 17.7752224415 10.1435903348 12.5107099181 + H 17.4812485093 11.7388848822 13.0000765033 + O 10.0905828323 0.6457898170 12.1303309485 + H 9.9154629763 1.4853076087 12.6781920935 + H 9.4614953318 0.6530138260 11.3490924631 + O 2.4987630968 6.8659771761 2.4479647386 + H 2.7979884035 6.6992990109 3.4038087880 + H 3.0207560174 7.6759301114 2.2021713511 + O 8.6428693834 9.5781951109 6.4911155226 + H 8.9037210506 8.9246624300 5.7749673622 + H 9.4924386220 9.7030472874 7.0368497699 + O 2.9699672684 15.3955910333 6.9601424795 + H 3.8247905948 15.2644153473 7.4692237993 + H 2.7421640029 16.3559588126 7.0710383164 + O 15.6719696994 8.1143164085 0.7963353533 + H 14.9567483081 8.0524648622 1.5323990074 + H 16.5146561063 8.3229700476 1.2960272357 + O 3.4454840793 3.0668658083 5.4756052063 + H 2.9337005896 3.5474094614 6.2036887130 + H 2.9240837935 3.2073416014 4.6448346294 + O 6.9944387065 12.9551953439 18.4140579403 + H 7.3486131876 13.9167548301 18.4593829024 + H 7.1342068598 12.6102776656 19.4037592600 + O 2.5520032310 0.6025122399 18.3950942515 + H 2.4114062177 0.6060043262 19.4150209620 + H 2.4534933807 1.5867921398 18.1822491257 + O 16.1123331446 5.0098003379 15.0854119154 + H 16.7627181653 5.6544612329 15.4678273148 + H 15.1962151514 5.3105912703 15.3946501108 + O 0.2401916680 10.0937374778 17.8027133633 + H -0.0603485567 9.8148327834 16.8839677910 + H 0.4884026043 11.0768206486 17.6811572646 + O 10.9969015436 6.1536228501 7.5666488047 + H 11.9569835886 6.3384542436 7.8332627058 + H 10.9741919094 6.3931242478 6.5675699836 + O 11.0590092775 16.0945711981 14.7776528506 + H 11.7041786965 15.2837582446 14.5860921520 + H 11.3201020827 16.2013747042 15.7351590458 + O 1.1347091095 14.7817356747 4.8610532580 + H 1.0172327214 13.7514464232 4.7967234328 + H 1.8694503339 15.0006281769 5.5157862799 + O 8.9374159636 12.1063697602 16.4371610955 + H 8.8882608069 12.9456272040 15.8337659513 + H 8.4337819374 12.3683536249 17.2972698516 + O 18.3782833795 10.2132512508 1.2143624827 + H 18.6217621498 10.3291775976 0.2348849099 + H 17.7840099841 10.9643874474 1.4512485836 + O 4.5126835853 13.1069373693 17.1726786786 + H 5.4188379169 12.9709983930 17.6418427538 + H 4.7906398106 13.2709781337 16.2152043054 + O 4.5393134010 14.3065762760 14.6285046339 + H 3.6845162108 14.3527995003 14.0740682836 + H 4.4503737516 15.1332452399 15.2155227133 + O 10.3753139010 0.2818263490 0.4519522531 + H 10.0197142321 -0.6279753099 0.5427509440 + H 9.6016121816 0.8351936833 0.7291808226 + O 1.7294328661 9.7610182878 2.8781424209 + H 0.7432038755 9.5206228358 2.7795356856 + H 2.0541931836 9.8373707857 1.9109800626 + O 10.6040353753 12.2300601917 5.5371788863 + H 11.1019099184 12.7606718011 6.2523469344 + H 10.8750248821 11.2756259929 5.8263423208 + O 0.4057171752 2.7295299668 6.7661425661 + H 0.6747490287 2.0702373173 7.4631684068 + H 0.2087249555 3.6141124731 7.1419305524 + O 12.7210672283 5.2742158009 17.1781348685 + H 13.3001991569 4.9063176187 17.9452485037 + H 11.7925989018 5.2320064913 17.5460432235 + O 16.5503182668 0.0097251821 14.3400467083 + H 16.2799487140 0.8393541750 13.8150196224 + H 16.5505482350 0.4378200942 15.2647202062 + O 17.6032462655 6.8738039105 16.6717321560 + H 18.2914266470 7.2012794635 16.0005137714 + H 18.0458668817 7.2026060437 17.5096985099 + O 1.9023986071 18.5768569855 11.2791853889 + H 2.2220763281 18.1104375631 12.1092292880 + H 1.9556970836 17.8777464383 10.5322321072 + O 0.7037144158 8.6902786959 15.1273408041 + H 1.6731676844 9.0326636502 15.2580649080 + H 0.5733980154 8.4527868863 14.1601411351 + O 18.8901250527 7.6792216912 5.8424978493 + H 18.3913202598 7.0034087914 6.4242039414 + H 19.5795127914 7.2072327835 5.2750451763 + O 11.1718201981 2.9931016270 7.8850685023 + H 10.9661483836 3.9342386741 7.6283715697 + H 10.4479318437 2.5257392769 7.3378716226 + O 11.8873305290 17.6448953008 12.4786722912 + H 11.1906625006 18.3866754140 12.5291502475 + H 11.5321344935 16.9332599378 13.1044312420 + O 8.0720398257 2.8005977011 11.4643573473 + H 7.8470422287 3.4403027906 12.2510940503 + H 8.6952270994 3.4212054148 10.9096468976 + O 18.7642170863 10.2893331068 6.4429061557 + H 19.2677878246 10.9060927755 7.0790503842 + H 18.8800339480 9.3031083065 6.6746503261 + O 17.2447217685 11.9454768597 8.6201799400 + H 18.2768955912 11.8901356787 8.6046738618 + H 16.9694194144 11.6899852252 7.7082980461 + O 14.5634285422 1.8366046936 6.2304001094 + H 14.7440262424 1.2650596151 5.3860096464 + H 14.0928384194 1.1793543586 6.8718253397 + O 17.2465402688 12.2156305118 17.9205927503 + H 16.4408548682 12.1830900955 18.4533413675 + H 17.0521429697 11.7085256357 17.0478711171 + O 12.8894892378 8.4658608245 1.6787581061 + H 12.8076976005 8.6480702177 2.6833464772 + H 12.5370150740 7.5102439356 1.5870417698 + O 19.0185153281 4.4323911711 9.1883444364 + H 18.8321759827 3.4499401058 9.3828653855 + H 18.6926469585 4.9171040268 9.9881370763 + O 4.5808746040 16.4030824061 16.7929313675 + H 4.7781707248 16.1705420541 17.7869223146 + H 4.0038890607 17.2236911273 16.7823189758 + O 6.7807283770 1.2201937198 0.9973104861 + H 6.9061151433 2.2269895392 0.8177654152 + H 5.7895256204 1.1542326120 1.0215797843 + O 7.7000991255 6.1056573579 1.6424907437 + H 7.0012693404 6.3695720696 2.3013257484 + H 8.5712321601 6.1213748866 2.1150268704 + O 5.7387115022 0.5953974694 11.7594371220 + H 5.9719704565 -0.3007568284 11.4083615541 + H 6.6335248801 0.9284139527 12.0807693825 + O 13.8309045949 14.2388000079 2.2564957865 + H 13.6135087241 15.2247053219 2.3846775043 + H 14.8118126978 14.1823606590 2.5896571594 + O 9.5067669575 4.8813430581 9.8439055513 + H 8.7101039090 5.2309715378 9.3255703553 + H 10.2838590999 5.1393163343 9.2844469396 + O 6.4378382867 7.1500055228 5.9647563339 + H 6.9948732159 6.5484940751 6.6548820982 + H 5.8782460932 7.7505767406 6.5604458502 + O 3.3848260456 0.1929555930 5.5069152126 + H 3.3637354210 1.1738825225 5.3198849207 + H 2.3852849962 0.0378652149 5.6837674332 + O 3.6445311447 17.1038231108 13.3057830233 + H 3.7888178257 17.9729903934 13.8547292616 + H 4.5983982487 17.0904487996 12.9488023611 + O 12.0994055699 2.7309013732 10.5183915129 + H 11.6880998639 2.6854919770 9.5460862436 + H 11.4233174218 2.9165658858 11.2718700038 + O 18.9875386650 15.8002714913 13.4370612411 + H 19.2287767005 16.6840794134 13.9467004777 + H 18.4318961480 16.1640177689 12.6700650719 + O 6.6515549337 2.5771221390 9.1188536359 + H 6.9532591795 2.6972574909 10.1023319029 + H 5.6729756489 2.3909401207 8.9158197100 + O 13.5301169942 15.1215510331 16.6289920078 + H 13.6874664521 14.2945154635 17.2377316934 + H 14.2036950192 15.0828246073 15.8904437667 + O 10.8777267371 15.9445587059 4.1442335318 + H 10.0347053671 16.3845466500 4.4620150821 + H 10.3668429014 15.1765239012 3.6918024780 + O 10.1013717927 15.7084295868 9.4849689508 + H 10.7828927247 15.2668598649 8.8665795195 + H 10.2499741281 15.1361995961 10.2920334610 + O 0.8369318090 16.5703202259 9.4394122994 + H 0.5684032132 16.4723888173 8.4587603162 + H -0.0317945875 16.6740775061 9.9239299564 + O 16.2936996310 14.7336017677 5.4503294537 + H 16.5933550340 14.5885713474 4.4851764090 + H 16.0415421349 15.7026727983 5.5088097952 + O 0.2806122956 4.3304540962 12.1628747284 + H 1.2083183264 4.7022658792 11.9422451868 + H 0.3143922438 3.3116499849 12.0036161993 + O 6.7670531651 7.2422927223 17.9716104276 + H 7.4047122801 6.8454152027 18.6532099983 + H 7.4217670489 7.8621607131 17.5108189092 + O 6.3936738569 3.9643829877 0.6781590673 + H 7.1536204867 4.5726804347 0.4298256684 + H 6.0586671643 4.1815261111 1.6271720104 + O 15.6976646939 3.7855059581 7.9928601957 + H 15.3261076633 2.9305061384 7.5759833417 + H 15.3580639645 3.7030540793 8.9582965930 + O 11.6526079901 13.6576171215 11.2529421027 + H 11.2418600953 13.6816727740 12.1671805541 + H 12.3208648007 12.9508514259 11.3533413434 + O 17.8310567785 13.4113455785 12.6066951590 + H 17.6825068174 13.6764534614 11.6465084726 + H 18.0266231948 14.2841338554 13.0706337608 + O 13.7587143966 13.4460376801 6.1074834504 + H 13.4073697267 13.0146140706 5.2596530526 + H 14.7572415198 13.5301157068 5.9251902967 + O 5.9559531632 13.5020470993 4.2734611518 + H 5.8391985979 14.3296320489 4.8676784989 + H 6.5888942653 12.8690088746 4.8278733106 + O 2.1875262513 10.0152505029 10.5051641978 + H 1.9768571674 10.7372976679 11.1333057766 + H 2.6491635284 9.2357257547 11.0324792927 + O 2.4698253273 5.4396194347 11.0657281590 + H 3.3448424195 5.0390357527 11.2980677934 + H 2.3763609898 5.3281509415 10.0418863949 + O 1.7349608121 15.0375238212 17.5266190786 + H 2.6995375256 15.1208590955 17.2828094456 + H 1.3732538743 16.0047079361 17.4833856761 + O 17.8481028906 18.4081718518 3.2237606664 + H 18.6654453874 17.7229123374 3.1289441633 + H 17.3880756355 18.3303483098 2.3313379633 + O 12.9873800457 1.4443917039 1.6714975839 + H 13.4504458115 1.3211563349 0.7917764541 + H 12.3110837650 0.7030598809 1.6870802168 + O 13.2030541562 16.8237573732 1.0638121504 + H 12.5449562294 16.3547607858 0.4166266939 + H 14.1151670405 16.9030273632 0.6465419625 + O 17.4768022984 17.0924058529 11.5996291962 + H 16.5072469582 16.8057000661 11.7558548822 + H 17.3823735119 18.0419162611 11.2743658746 + O 4.5120156692 18.7126962292 7.8892244094 + H 4.3227710206 18.6978648918 6.8892087666 + H 4.2630667752 19.6252869113 8.2085216746 + O 12.0646991541 17.1973666120 6.4825929466 + H 12.3316158426 16.4793841748 5.8296387961 + H 11.1126978842 16.9386758667 6.7279060881 + O 8.4689474703 0.4009725928 8.8308242629 + H 7.7061025888 1.0830103077 8.9344944941 + H 8.4306519972 0.3901313379 7.8024713623 + O 13.7063926473 6.1173090039 8.0142281782 + H 14.5290068690 5.5051164803 7.9926589259 + H 14.0407791612 6.7828929120 8.7080274498 + O 18.8959595227 7.5712966476 0.1860854284 + H 18.6184541362 7.6325169790 1.1425371537 + H 19.0393702229 8.4396268104 -0.3451206045 + O 13.6775920470 0.2919263184 11.2976290439 + H 13.1810515637 1.1239757266 10.9932982589 + H 12.9034869418 -0.2233170221 11.7101875569 + O 1.5392760831 17.6485332592 16.4704028128 + H 1.2633512700 18.0421402308 15.5751973621 + H 1.6147869067 18.4116561182 17.1567669185 + O 3.7975610244 8.2834670912 11.8882246507 + H 4.4059119952 8.0116231767 11.1257688719 + H 4.5105416323 8.9259799859 12.3399912272 + O 3.9872950048 13.1715678980 2.2843197822 + H 4.5243016926 13.2935149044 3.1423702883 + H 4.1025137577 12.1692070812 2.1807225442 + O 15.9012005796 2.6661667363 12.8589187240 + H 15.1201992026 2.5237022772 12.2454077236 + H 15.7322273933 3.5187116947 13.3500043359 + O 0.3600658708 18.3646684478 14.2178384722 + H -0.6168966533 18.5621760050 14.4180418083 + H 0.5245087792 19.0114251231 13.4505378243 + O 2.2230336647 3.3098046394 17.7103227338 + H 1.8583292629 4.0065661459 18.3781969452 + H 1.4928328161 3.2668556814 17.0491079961 + O 14.7426626792 0.4346871848 3.6229668396 + H 13.8398109158 0.5296583902 3.2161917536 + H 15.3156380720 0.1129728332 2.8551235522 + O 3.8816379555 2.3363840372 8.9679569571 + H 3.9800677499 2.4398657825 10.0255430239 + H 3.7920792501 3.2662188978 8.5765187684 + O 11.3506502123 0.5443672089 5.2067824380 + H 11.5588039328 0.1938591486 4.2555597148 + H 11.7429157943 -0.1983653474 5.7782568181 + O 6.2036213117 2.5153713946 5.1453385616 + H 5.2946033200 2.9388612143 5.2273079961 + H 6.0645192781 1.9189774805 4.3746495808 + O 14.5054110002 10.4421038343 13.4586348882 + H 14.3208867951 11.4100214757 13.5365564043 + H 15.5199359582 10.5181455530 13.4068973893 + O 1.0473911656 18.2708933441 5.7584935965 + H 0.1728336514 18.1759886308 5.2737162510 + H 0.8072687922 17.7080534050 6.5562713013 + O 18.5191096262 1.6648336841 12.3790410187 + H 17.6135557689 2.0193009601 12.6596410859 + H 18.2326225190 1.2877712518 11.5090785298 + O 14.6810025622 3.3274786360 10.4657714490 + H 14.7910009503 4.2229972089 10.9519317437 + H 13.7853862682 2.8924099229 10.7694713301 + O 3.7476497995 12.0409953964 5.9054320862 + H 4.6192327067 12.3593784654 6.2964273314 + H 3.3454636121 12.7721656217 5.3577818788 + O 8.9603313011 16.7544189037 6.9551142522 + H 9.0281706217 17.7899964643 6.9927831261 + H 8.9029648312 16.4648523243 7.9075632705 + O 16.3573497257 14.1043550124 10.3811595269 + H 16.7759858022 13.5922414917 9.6169427071 + H 16.3076814107 15.0197893067 9.9944092011 + O 16.2341913809 0.8406594263 10.7159325594 + H 15.3749181829 0.3383631071 10.9610942486 + H 15.8404590873 1.7647334355 10.5888560712 + O 2.3128493359 14.0613935641 9.9435602732 + H 2.1150022106 13.9931347969 10.9525563587 + H 2.1675133739 15.0608003571 9.8979578653 + O 12.7739569293 3.6563102617 14.7898025238 + H 13.1697616613 4.1039448018 13.9787510381 + H 12.6323511169 4.4066755466 15.4519400950 + O 7.5741167440 4.7593833047 13.6669432964 + H 8.4322764955 5.2320934498 13.4526084698 + H 7.5610490045 4.3426193469 14.5905899828 + O 1.0550844052 1.9034587532 9.6708618484 + H 2.0519001475 1.9559309024 9.4265221703 + H 0.9032800472 0.9440621424 9.8698875864 + O 2.5866695260 4.8737069573 8.2699725378 + H 1.5701622950 4.7209599588 8.4625677171 + H 2.6991949505 5.6213125583 7.5995051097 + O 12.0321296962 13.5418413724 14.2263118545 + H 11.8389057857 12.7831358485 14.9101079820 + H 12.8820035067 13.3382230210 13.7461158618 + O 8.0125113903 9.4562400515 16.3401301675 + H 7.1042943529 9.7238480709 15.9523683892 + H 8.5479573486 10.3024714375 16.4291437590 + O 16.1735146645 10.6030333620 4.9534446387 + H 17.0904228647 10.5846667580 5.4206883751 + H 15.9030772536 9.6357692132 4.9642368681 + O 8.8533090266 14.3771237523 14.4205285081 + H 8.3127353039 15.1748892854 14.7293343990 + H 9.7785234695 14.7679969296 14.3999548175 + O 5.1791891220 14.3224607598 10.8267418537 + H 5.3598690775 13.4078324394 11.1761994754 + H 4.1810893190 14.3618842303 10.5671134858 + O 4.5263353943 0.2426356252 14.6849460308 + H 4.1833141798 0.3803683930 15.6154992789 + H 5.3080461083 0.8394816801 14.5775240767 + O 15.6274667727 16.0375061668 18.8481352456 + H 16.1510586224 15.3181187947 19.3117739944 + H 15.6081297168 15.6877498241 17.9340246786 + O 14.6252680584 5.3197608187 12.5104646524 + H 15.5539522211 5.5601075247 12.7589222505 + H 14.1157856969 6.1983084526 12.6067879033 + O 10.4733980254 3.0220130644 13.2071476386 + H 11.0865332650 2.7495425627 13.9255923020 + H 10.5857866024 4.0273601297 13.1665421378 + 632 + i = 16, time = 16.000, E = -3625.8867638588 + O 11.5628387278 10.9901411466 9.9358225462 + C 12.9561971146 10.3550646134 9.9498754014 + H 13.4385064966 10.5339003734 10.9740343242 + C 10.6809883162 10.0108601405 10.5116651077 + H 10.5941925507 10.1002440324 11.6194757245 + H 10.8050513292 8.3045459380 9.1859666436 + C 11.1971294244 8.5946696688 10.1553068136 + O 10.9334713203 7.6389756000 11.1117679904 + H 10.0594620230 7.2421891900 10.8837183067 + C 7.3033285414 10.3513058143 9.4251453631 + N 7.7227520196 11.7023080401 9.3616446610 + C 8.9823857606 11.6453876176 9.7138118000 + H 9.6814541697 12.4780162018 9.6741950388 + N 9.4414482093 10.3821810957 9.9559165434 + N 5.9212162671 8.4310664110 9.4612752005 + C 7.0171700571 7.7917341054 9.8250367785 + H 6.7624282829 6.7296502765 10.0119135991 + N 8.2639662455 8.2420085390 10.1249218442 + C 8.3314484325 9.5450667387 9.8572529193 + C 6.0489294176 9.7933031508 9.2919967898 + N 4.9864863726 10.5378401090 8.9091856861 + H 4.0297729648 10.1635401566 8.6648464049 + H 5.2527924096 11.5241051563 8.5905375207 + H 12.9905813005 8.5105680989 8.8328691876 + C 12.7543988243 8.8007243024 9.8832208914 + O 13.6485858258 7.9605593136 10.5837974334 + H 13.2233669404 7.7769472646 11.4812481868 + C 13.9439760201 11.0411817789 9.0812823702 + H 14.9262109065 10.8304847077 9.5042211342 + H 13.6938641306 12.1001227039 9.0272463200 + O 13.7996195728 10.6268392354 7.7082276980 + H 14.1819001974 11.2707150037 7.0850815313 + O 15.6243455709 16.5794020211 15.2093149582 + H 14.8355876076 17.0001114126 15.6007776148 + H 15.9819173002 17.3100106604 14.6191637850 + O 2.3768979630 14.8761912894 12.3971818326 + H 2.7453438862 15.8071703690 12.3832115727 + H 1.4875962010 14.9622147568 12.9265956375 + O 9.4360139414 4.6691065268 3.3188335372 + H 10.2306488596 3.9830381066 3.3464248380 + H 8.6436051617 4.1074661461 3.5514723094 + O 15.5737699906 13.8566252599 14.6256969441 + H 16.1558644072 13.1285016231 14.9061801544 + H 15.9348984235 14.7533620235 14.8951514552 + O 0.7612686360 12.0967154691 4.5133728213 + H 0.4200974656 11.4380749699 5.2423165735 + H 1.4335730881 11.5721324942 4.0201019030 + O 0.7468679412 5.5115930913 4.3741756938 + H -0.2101624649 5.4249913960 4.1355483419 + H 1.2144958300 4.9142135026 3.7148171696 + O 6.7609913706 16.4405541709 15.0540962403 + H 6.4717099664 16.4953683228 14.0821510319 + H 5.9173545209 16.5245925216 15.6472906361 + O 17.8710708876 4.2321852343 17.7436121895 + H 17.5090133628 4.5756066551 18.6357941270 + H 17.9023851392 4.9915626084 17.1377195903 + O 1.6814042419 5.5183259278 0.2121372661 + H 0.8919384762 6.0595268505 -0.0785428096 + H 2.1490408016 6.0009829926 1.0133746047 + O 17.3722478490 6.3275241105 12.0447761305 + H 17.9133376577 7.0544978704 12.4606177058 + H 17.8764779487 5.4513069781 12.0537157291 + O 11.1755853652 7.0608636700 4.7644178340 + H 11.3507615682 6.2577184534 4.2443236254 + H 11.9429641920 7.6600551147 4.6015671812 + O 2.9943700715 9.6818046813 0.3183824620 + H 3.4730278125 9.0098837805 -0.3240406179 + H 2.3639316153 10.1411331033 -0.2922241337 + O 18.8402744222 2.0114572142 0.8640530938 + H 18.1680278400 2.1444641759 1.5797744628 + H 18.4962216975 2.3904166317 0.0128734904 + O 13.8536175144 18.7420955313 7.8712920616 + H 13.9536540449 18.8591990487 8.8198965459 + H 13.1245609758 18.0290650320 7.6492637285 + O 8.6908440448 15.2135956875 17.8974113187 + H 8.3806746203 15.4039835989 16.9913085743 + H 8.5492774870 16.0771391984 18.4249564228 + O 14.4305821754 13.1802576647 12.2273603318 + H 14.8818093379 13.5523786417 11.4453255773 + H 14.9613807116 13.4719789655 13.0562306603 + O 14.1322908692 5.9189114476 3.5049838267 + H 13.6631402424 5.3419821204 4.2472592001 + H 13.8192173498 5.6151240275 2.6626213999 + O 4.8867072490 15.5470157478 0.4269989034 + H 4.8199319104 14.5797432488 0.6936214105 + H 5.4295635012 16.0055568195 1.1139287695 + O 5.5984676694 10.3461124942 16.0003889556 + H 4.5664873612 10.4034294432 15.8131906960 + H 5.6855255955 11.1398114412 16.6169096161 + O 10.1993027369 14.1516900302 2.2091282006 + H 10.6892738712 14.4669545190 1.4249074912 + H 9.8100165133 13.3522376765 1.8705630592 + O 4.2275827077 7.9151063381 17.8026789948 + H 5.1426089798 7.5673712068 18.2197618872 + H 3.6458483934 7.1035646658 17.8907162032 + O 18.4358995870 14.9911742225 0.4045827132 + H 18.4118854527 14.5940494211 -0.5361349823 + H 19.3889879359 14.9107573263 0.6465260261 + O 11.4344878850 9.6456913348 6.8609172771 + H 11.8031465327 9.0857803809 6.1861870982 + H 12.2723261308 10.1476454405 7.1898181583 + O 7.6676911989 3.0944938213 15.9690713929 + H 7.9814411112 2.1523709802 15.7532133813 + H 6.8073663103 2.8932824133 16.4300350070 + O 6.2643289430 16.5965974201 12.3243748696 + H 5.9503472194 15.8044323593 11.7227436504 + H 7.1964050860 16.8871936571 11.9450745401 + O 2.0212021737 3.7048603816 2.7508787284 + H 1.6580981363 3.8070987169 1.7933742993 + H 2.2542404225 2.7516141229 2.6020814668 + O 6.2218208905 15.8796277483 5.6734645349 + H 5.9346553153 15.9532990126 6.6449047946 + H 7.1172957293 16.3838696000 5.5983669591 + O 2.0786498761 0.7509414937 2.1414024561 + H 1.8966344023 -0.0651741839 2.7809794766 + H 1.2384143061 0.7612661037 1.6434517950 + O 16.2002898658 11.4336648574 2.4067708526 + H 16.2032384636 11.0796714921 3.3836507632 + H 15.4313584624 11.0237664460 1.9179571510 + O 11.6617514597 13.9815142948 8.1564797806 + H 11.6864077866 13.3466114862 8.8551423194 + H 12.4064858571 13.8098665315 7.4754397748 + O 13.1089122446 9.0506402554 4.5226720005 + H 13.0844353233 10.0338419534 4.5030068435 + H 13.9227645046 8.7874298307 5.0164411883 + O 14.4347910768 16.2260811496 11.7540180765 + H 13.7003205456 16.8284583375 11.9161521665 + H 14.0022112518 15.3608369664 11.9147145865 + O 7.8938506033 17.4474290207 0.6059437429 + H 7.6729151059 18.3861003622 0.8040401096 + H 7.7254162777 16.8870264607 1.3776917741 + O 9.7345385668 7.2348390486 16.0281888963 + H 9.5432678825 6.4850884025 16.6968534318 + H 9.1006250984 8.0108506845 16.3105861436 + O 5.8198004671 13.0923749658 7.7415379863 + H 6.0276700672 14.0363506736 7.7030734395 + H 6.6061550407 12.7499435911 8.3630849516 + O 16.4114416250 5.3059748713 0.9337646968 + H 16.7184559956 5.1312393419 1.9103125388 + H 16.4511297990 6.2729738483 0.6567890248 + O 6.5175106052 12.6408838005 13.4119091442 + H 7.3980603445 12.9999594189 13.6168758617 + H 5.8892021832 13.1842622106 13.9462985857 + O 15.4444907813 7.5984782488 5.1556437430 + H 15.7489132459 7.1326943080 5.9816609817 + H 15.3040969054 6.9575062365 4.3984869104 + O 5.0680316166 10.5922449757 2.0477798083 + H 5.1589364741 10.0565190487 2.8468557139 + H 4.2595877856 10.2966074875 1.5150791829 + O 5.0379686724 17.2247236691 3.6395186831 + H 5.1215488623 16.5284260038 4.3841792979 + H 4.4043944086 17.9339270702 3.9447813762 + O 1.1244923689 16.9556125495 3.1536506200 + H 1.2306046056 16.2810208164 3.8882851324 + H 1.2041624169 16.3133528273 2.3624949579 + O 17.0856626419 10.3519595175 15.9550995458 + H 17.1898635882 10.4176330218 14.9289090806 + H 16.8350800884 9.3869460453 16.0760132178 + O 18.0856642649 7.7598009211 2.8683951007 + H 17.9458737863 7.8212870857 3.8196232702 + H 18.8752228598 7.1232225759 2.7868872283 + O 13.7644411777 13.3279022732 18.5341024367 + H 13.9105837860 13.8549359717 19.4284308537 + H 13.8224927496 12.3469206937 18.7438832597 + O 5.4869155392 15.8741503609 8.3657540386 + H 5.5227287071 15.3878529791 9.3110084032 + H 5.2560912600 16.9051597309 8.4029599029 + O 10.8028686470 5.9043279383 13.6703914652 + H 10.3843070630 6.2952400105 14.4839100250 + H 11.0991494057 6.6815394278 13.1330812497 + O 8.9259715539 0.3534483558 6.1979156110 + H 8.1516953725 0.2701706513 5.5478088068 + H 9.8447646090 0.3571036499 5.6787417922 + O 5.4687453907 10.0803796297 13.1399647043 + H 5.5058010167 9.9109222381 14.1267374650 + H 5.8786695480 11.0086006461 13.1209391832 + O 11.9860773753 18.1251236396 2.8869707761 + H 11.8042751666 17.2690257548 3.3394079756 + H 12.7000341815 17.7763986431 2.2150394278 + O 11.4138566087 15.3657787287 18.6240028601 + H 11.9612980389 14.6934086204 18.1566866069 + H 10.5487987353 15.3598315700 18.1098710544 + O 7.4330982581 15.2164268493 2.0532859294 + H 8.3572830437 15.1036440497 2.3554762321 + H 6.9076000314 14.8525785845 2.8259774908 + O 16.1678776328 7.5071719712 9.3795739024 + H 15.4475726028 8.1216753245 9.7345737348 + H 16.6104502285 7.2721513809 10.2333344091 + O 7.2799322096 12.1216829333 2.0909506010 + H 7.1179049202 12.6972210089 2.8674928439 + H 6.5615447997 11.3916572286 2.0729547543 + O 1.0181678924 12.1679797654 8.2376677055 + H 1.0077330720 13.1199378393 8.2727146520 + H 1.9500668667 12.0350497962 8.4568702913 + O 3.5795684343 2.1128226822 11.7889685818 + H 4.4671751237 1.6598003192 11.8880411125 + H 3.0170192896 1.3204652695 11.8148374613 + O 3.1291701656 9.7623434102 15.8375998624 + H 2.5777563939 10.4615174411 16.3356098594 + H 3.5604232720 9.1079405314 16.4858473433 + O 12.9188533094 12.0527539163 3.5956005281 + H 11.9910668626 12.0970077890 3.6016779696 + H 13.1299095791 12.7773000461 2.8951726980 + O 17.1642741789 5.0930773889 3.3935449752 + H 17.1660974238 4.1212888125 3.7935264952 + H 16.2184903173 5.3654761452 3.4251559494 + O 5.0361944758 2.5506945247 17.5027926189 + H 5.4225465390 3.0612042841 18.2276143479 + H 4.2535226007 3.1428891855 17.2597791567 + O 5.0264219950 4.5402261148 3.1146265016 + H 4.7076887771 5.1872771682 3.8691747590 + H 4.2237569855 4.3692970478 2.5651134799 + O 11.6697292057 5.8628131809 2.0753349297 + H 11.8820820861 5.1183977589 1.4218276493 + H 10.7020859111 5.8293378184 2.2162142584 + O 12.3302600329 7.9537021787 15.7315198141 + H 11.3200441413 7.6196687585 15.8428858592 + H 12.9260781751 7.3182030035 16.0947850575 + O 1.9661611772 12.3434628264 17.0188203756 + H 1.5505361654 13.1980143386 16.7942921036 + H 2.9054913928 12.5650012744 17.3607751911 + O 6.3167980969 9.1448867419 4.2715202558 + H 6.3458792619 9.8633694531 4.8611167025 + H 6.5156248934 8.3909786494 4.8742889182 + O 12.4482276126 1.7255680443 16.8143161919 + H 12.7488150144 2.4172553348 16.1070656768 + H 11.9102969611 1.0408205936 16.4047308085 + O 15.7677049931 18.8139813310 1.0679730257 + H 15.9912435437 17.9934255030 0.5815314449 + H 15.4608429600 19.4663751172 0.3239638537 + O 7.8693319184 12.0636576653 5.4535900290 + H 8.6772975864 12.5579492442 5.3950080475 + H 8.1030543803 11.2057251054 5.9215001978 + O 9.2712184199 4.8464395969 17.6884113758 + H 9.8437315507 4.3665432419 18.3423849382 + H 8.8240629408 4.2010427229 17.0842714232 + O 11.3261417756 2.7559066553 3.8942652426 + H 10.9622926627 2.0275500403 4.4584580971 + H 11.7320214034 3.4271469264 4.5163967398 + O 18.6530301721 16.1709679105 6.9575617297 + H 17.8460031197 16.6537379174 6.5655384176 + H 18.9820872288 15.6130822857 6.1946984820 + O 14.6716197995 1.4188213470 18.2881558499 + H 15.2919704439 2.0083780700 17.6877569182 + H 13.7601816136 1.4226321286 17.8493926005 + O 16.5247963894 17.6218969805 5.6327715007 + H 15.8901909321 18.1649817137 6.1520735856 + H 16.6902717785 18.0169866848 4.6746694703 + O 8.1007206873 17.1924835378 10.5639990271 + H 7.9578822097 18.0470879334 9.9901672389 + H 8.8794940602 16.7475869820 10.1551712762 + O 17.7447833726 9.4908977635 10.8757228235 + H 18.6349406101 9.2780367934 10.6122050872 + H 17.4244294600 10.1728463521 10.1731087378 + O 13.9949848272 4.3123928324 0.4627649508 + H 14.9133076932 4.6178219819 0.8392178845 + H 13.9984656580 3.3636824171 0.4588666201 + O 3.0619259246 9.3963475961 5.0670351337 + H 3.2652208714 10.3999991444 5.0174068887 + H 2.2905911674 9.3915247247 4.4160795864 + O 8.4909291746 2.9519457039 7.0455429666 + H 7.9371407040 2.7477927087 7.8518842501 + H 7.8788691007 2.5935908315 6.3339548175 + O 11.1580180980 3.3695815852 0.4025472754 + H 11.5140359289 2.6870857798 0.9881294952 + H 11.4282298864 2.9421055950 -0.4477857090 + O 2.8847688236 7.8536335303 7.2785487198 + H 2.3727019156 8.1310802569 8.0524976106 + H 2.5967015216 8.5548521250 6.5302749012 + O 7.3357765043 18.3567587622 4.1443197988 + H 7.5112096593 18.7654035542 3.2546681161 + H 6.3224261280 18.0302839058 3.9896330156 + O 14.1258855222 10.6940531764 0.4939368701 + H 14.8591143009 10.1898676832 0.0868815072 + H 13.5353437012 9.9532914432 0.8107430520 + O 1.2307416943 7.7098972755 12.3557524275 + H 1.4608800055 6.7571425886 12.1716747978 + H 2.1913330141 8.1289450333 12.3812520899 + O 11.8019492210 11.5577408351 16.1735942210 + H 12.0918504367 10.6527318927 15.9613237820 + H 10.8096128753 11.5594931746 16.2749660608 + O 8.1580393419 5.5224772805 7.5129976859 + H 8.2126359864 4.5385340451 7.0714590972 + H 9.1004280236 5.7876660292 7.5850219236 + O 7.7117641731 0.3985378924 14.6651567145 + H 8.3518140004 0.0739071884 13.9994047127 + H 7.4032982922 -0.4572635558 15.0830084105 + O 12.9296921490 4.5258084096 5.5159731040 + H 12.9160151366 5.1928066978 6.2125405224 + H 13.5572546984 3.8055792913 5.8005555492 + O 4.0745778762 6.3687470918 4.8823373365 + H 5.0381042947 6.6627238203 5.1142141114 + H 3.5543270742 6.6405068598 5.6742394976 + O 17.9626988166 2.4093836213 4.1818786944 + H 18.4704672429 2.4411544639 5.0187653777 + H 17.3126884610 1.6752788392 4.4509525450 + O 17.1434503954 6.1716003145 7.1697695637 + H 16.7799263786 5.2299923598 7.2664640590 + H 16.8839788587 6.5530620005 8.0900765044 + O 16.8862689668 14.3799736725 2.5407475691 + H 16.7047369514 13.3857846566 2.5030965279 + H 17.7367531976 14.4601588351 1.9566908130 + O 13.4879507719 7.9286419712 13.2747774524 + H 13.9796807374 8.8242622889 13.1165252618 + H 12.8794313564 8.1097520453 14.0791103259 + O 2.0532231467 15.0466103538 1.5659271054 + H 2.3733180861 15.2393726489 0.6612133926 + H 2.5827563123 14.2829771466 1.9258040188 + O 16.3027761065 2.5439254906 16.3625473671 + H 17.0735719317 3.1698991604 16.5986148059 + H 15.9036308042 3.2071347344 15.7285083006 + O 17.3924074514 10.7121443282 13.2264422159 + H 17.4940910327 10.2141084671 12.3379308953 + H 17.8489771461 11.6213994894 12.9859544416 + O 10.0809682822 0.6690144953 12.1464459533 + H 9.9752257507 1.6934970723 12.2072475717 + H 9.4394683120 0.4214454393 11.4204481602 + O 2.4647813484 6.8604744988 2.4641418183 + H 3.1092806332 6.5346105479 3.1702287549 + H 2.9397993300 7.6425532855 2.0741516369 + O 8.5514181896 9.5452644142 6.4903405105 + H 8.8156278245 8.8207206876 5.8584995727 + H 9.4693563652 9.8453203027 6.8107654672 + O 2.9666218510 15.3564556578 7.0097036187 + H 3.8794464650 15.2063574847 7.3890972757 + H 2.9700349094 16.3451249332 6.9976813944 + O 15.6718510216 8.1199077555 0.7881232398 + H 14.9149021901 8.1102080471 1.4710886095 + H 16.4558324238 8.5064259236 1.2644318560 + O 3.3364481886 3.1324619562 5.4565996812 + H 2.9331498010 3.5130496530 6.3005824214 + H 2.9458337159 3.6884828695 4.7672064155 + O 6.9399496930 12.9456700541 18.4120657503 + H 7.2652329309 13.9081829772 18.3614562414 + H 6.8349784138 12.7648337056 19.4402915014 + O 2.5868768532 0.6256593930 18.3950600234 + H 2.1998603272 0.3340747067 19.2555684740 + H 2.4017176715 1.6183779511 18.3061732133 + O 16.0391012796 4.9978168315 15.1224991385 + H 16.5808746690 5.6164613773 15.6432019026 + H 15.1325089795 5.2727726883 15.4262460826 + O 0.2433744147 10.0422425042 17.7853471929 + H -0.1008316343 9.9042228959 16.8520488593 + H 0.5638930419 11.0061094881 17.7484396581 + O 11.0514862922 6.1757952173 7.5179274282 + H 12.0464222085 6.2728951086 7.7504951226 + H 10.9955780226 6.3941051130 6.5250540234 + O 11.0779185134 16.0203937088 14.7671844675 + H 11.6421858004 15.1312428917 14.6899377801 + H 11.1986515475 16.3997213223 15.6570983850 + O 1.0866134969 14.7497677942 4.9045878227 + H 1.1039849528 13.7659205299 4.5676117892 + H 1.8616338336 14.7584179059 5.4885718100 + O 9.0090331594 12.1091078997 16.4910744256 + H 8.8260452107 12.8687257748 15.8492702513 + H 8.4984120072 12.3296630326 17.3545753772 + O 18.3224414733 10.1090589265 1.2466330802 + H 18.2737230180 10.4366347478 0.2778350845 + H 17.6902984822 10.6607663598 1.7338998186 + O 4.5867995499 13.0555863873 17.1452123277 + H 5.4508422953 13.2099090830 17.6910488367 + H 4.6774169157 13.2344496375 16.2086745567 + O 4.5292109183 14.1973937760 14.6067900432 + H 3.7054204026 14.2326714137 14.0461367008 + H 4.5512981470 15.0325675451 15.1557573890 + O 10.3493659143 0.2593413728 0.4110930055 + H 9.8674584776 -0.5705361663 0.5192825437 + H 9.7337552272 0.9322969299 0.7459680035 + O 1.6177828228 9.7792149159 2.8569193406 + H 0.6736796410 9.7564973755 2.4449328632 + H 2.2216628017 9.6207828666 2.0392150315 + O 10.6462318075 12.2417339920 5.5153560301 + H 10.9573290544 12.8690170530 6.2457591588 + H 10.7657954594 11.2734050653 5.8697487881 + O 0.4448402821 2.7405459030 6.7839690492 + H 0.4511565333 2.1175404122 7.5326117123 + H 0.2189313007 3.5018208628 7.3275920362 + O 12.7836433634 5.2714399106 17.1193833679 + H 13.2441642354 4.7706956284 17.8910504317 + H 11.9888775780 5.6564731954 17.5135550773 + O 16.5454048338 -0.0341940082 14.3433411057 + H 16.2413635728 0.6937145415 13.7198075577 + H 16.5516376499 0.3634845133 15.2351720241 + O 17.6152035986 6.8694287738 16.6426712007 + H 18.4492188453 7.2543642102 16.3016778817 + H 17.5196155007 7.0976844675 17.5940311002 + O 1.9217789115 18.5183197419 11.2793444509 + H 2.2975515234 17.9264608669 11.9804799622 + H 1.9239806374 17.9030526220 10.4751546681 + O 0.6307875277 8.6871045922 15.1072584333 + H 1.5950295843 8.9654008201 15.2578202378 + H 0.7214804257 8.3555382953 14.1963243901 + O 18.8611369839 7.6775336859 5.8263459347 + H 18.4054712517 6.9764886749 6.4112079080 + H 19.5663959892 7.0849545255 5.4055529479 + O 11.1797468330 2.9381652566 7.8432950510 + H 11.0280720842 3.8648193153 7.5757951227 + H 10.3241008446 2.4366944849 7.6090290905 + O 11.8379640244 17.6861523663 12.4655710533 + H 11.0720054223 18.3368274566 12.3337002997 + H 11.5708858182 17.0170754241 13.2099651274 + O 8.1339390899 2.8195707834 11.4014363044 + H 7.9935078603 3.4889167717 12.1800188161 + H 8.6392031514 3.3150045083 10.6249489566 + O 18.7382758218 10.3144232255 6.4210296570 + H 19.3791058288 10.6800233127 7.1045583518 + H 18.9853167808 9.3156554567 6.3015486548 + O 17.2709546144 11.9954629061 8.5895569679 + H 18.2896050848 12.1080236865 8.5244696872 + H 17.0246373567 11.7543954346 7.6832817758 + O 14.5649252160 1.8355248922 6.2116517750 + H 14.8130380466 1.2888598282 5.3707615699 + H 14.0889561428 1.1765133370 6.8312074036 + O 17.2242886893 12.1782104751 17.8983582151 + H 16.4077435612 12.2771483796 18.4164698446 + H 17.0178186346 11.3715569350 17.2597579865 + O 12.8222719533 8.5045027075 1.6423336924 + H 12.7173013002 8.6666148046 2.6405808756 + H 12.6250543012 7.5360708783 1.5221364099 + O 18.9750817547 4.3742616988 9.1538791249 + H 18.8822106556 3.4083776451 9.4330841571 + H 18.7579117423 4.8515395045 9.9937212231 + O 4.5922794581 16.4978308023 16.7365628911 + H 4.8132336180 16.2926062263 17.7407607683 + H 3.7843626995 17.0923094203 16.7574503729 + O 6.7739259688 1.2494596747 0.9733909009 + H 6.8500994424 2.2407214353 0.7493933395 + H 5.8218068892 1.0666218279 1.0245651233 + O 7.6414839421 6.1588407494 1.5942442560 + H 7.0099832653 6.3481288693 2.3148591814 + H 8.4501035132 6.0071720538 2.1045053139 + O 5.8017582639 0.5780130444 11.7821466970 + H 5.8667207591 -0.3286233119 11.4271193700 + H 6.7209383859 0.9854299635 11.8787986209 + O 13.8711793763 14.2094658301 2.2559749459 + H 13.7317226945 15.1133640156 1.9818996382 + H 14.8944723313 14.1157179521 2.3591787855 + O 9.4863180497 4.8462387331 9.9335594465 + H 8.7993698588 5.3328953884 9.3828402164 + H 10.3160661910 4.9931170770 9.4228439501 + O 6.3730821308 7.0677917040 5.9837387320 + H 7.0676443276 6.3450611582 6.3099140933 + H 6.0235194286 7.4539744046 6.8415980400 + O 3.4868201163 0.1870866113 5.4595045544 + H 3.5905942323 1.1508418139 5.3971566718 + H 2.5061746805 -0.0563313682 5.6359355260 + O 3.6018134631 17.1129223698 13.3251635724 + H 3.6018763324 17.8734627675 14.0384258022 + H 4.5109010942 17.0421477636 12.9322341569 + O 12.1886431440 2.6905031393 10.4660498204 + H 11.6503381838 3.1477420401 9.6824648829 + H 11.5326104798 2.8195300850 11.2428093616 + O 18.9591373508 15.7738499147 13.3343169037 + H 19.2866854523 16.5641569444 13.9460377560 + H 18.5627993322 16.2915489411 12.5614993681 + O 6.6343097600 2.5393484113 9.1438102270 + H 6.7556712341 2.5732113394 10.1452293354 + H 5.6733054200 2.2021227469 9.1329896944 + O 13.5844439510 15.0937350300 16.6916111195 + H 13.7483933910 14.2816036410 17.3548373779 + H 14.3300398333 14.8997747156 16.0643636952 + O 10.8469087388 16.0126415360 4.1604218815 + H 10.2364480624 16.6768629755 4.5068072111 + H 10.4775750326 15.1206752306 3.8691116550 + O 10.1690772652 15.7184352760 9.4997088228 + H 10.8711765925 15.3421731584 8.8834464905 + H 10.2481524268 15.2077541288 10.3342254088 + O 0.8196733748 16.6257849930 9.4125610091 + H 0.5696832715 16.3106472343 8.4932668278 + H -0.0386528061 16.5521329342 9.8754920773 + O 16.2724823292 14.6506138345 5.4316245975 + H 16.5442618758 14.7111516100 4.4485041306 + H 16.1047800678 15.5896769479 5.6356307583 + O 0.3832822404 4.3766475661 12.1360701849 + H 1.1776873854 4.6082247796 11.5498322148 + H 0.2125476044 3.3734289456 11.9604980813 + O 6.7832874883 7.2712996902 17.9718090766 + H 7.2041091353 6.7031976300 18.6190036636 + H 7.3562590399 7.9107301362 17.4786117838 + O 6.3566295179 3.9167960799 0.6002684035 + H 7.0009620447 4.7014041694 0.5982662832 + H 5.9650648470 4.1652399445 1.4895075530 + O 15.6869896332 3.7555099943 7.9744989851 + H 15.4126677682 3.0861983884 7.2790922561 + H 15.3954264346 3.4284535490 8.9250586969 + O 11.6831717173 13.5637232794 11.2632020502 + H 11.2535585718 13.6864335066 12.1054283243 + H 12.2327740703 12.8056507599 11.4135694943 + O 17.8651550893 13.4127501681 12.5987162294 + H 17.1911863101 13.6123067358 11.9117952599 + H 18.0060013363 14.2554382409 13.0714570520 + O 13.7246176607 13.4860457791 6.1141223344 + H 13.4022589562 13.1606622857 5.2208338367 + H 14.6828797701 13.8150826874 5.9422067993 + O 5.9737830251 13.5277902371 4.2601524804 + H 5.9331180135 14.2937150502 4.9160630132 + H 6.5676554995 12.8167289467 4.7928745227 + O 2.2882242730 9.9791879304 10.5119103726 + H 2.0993880028 10.8094838110 10.9583828519 + H 3.0880891877 9.6445517052 11.1047567986 + O 2.4206794221 5.4325910189 11.0384216624 + H 3.1091313025 4.9208950933 11.5084855473 + H 2.6442169599 5.3302262463 10.0203085724 + O 1.7347202228 15.0221546804 17.5403449819 + H 2.6416031221 15.1601576241 17.1978395719 + H 1.2960797051 15.8735894894 17.0976196896 + O 17.8651236320 18.4810287097 3.2178693121 + H 18.5635737506 17.6785065615 3.1633740487 + H 17.2503923537 18.4652386037 2.4591029158 + O 12.9847163558 1.4098154985 1.6892614389 + H 13.6238567134 1.2463880367 0.9639680288 + H 12.3184365876 0.6882756452 1.6191587463 + O 13.1526746493 16.8627925692 1.0469306344 + H 12.5126985994 16.4262049611 0.3823179831 + H 14.0491024874 16.5186279162 0.7061402655 + O 17.4728336413 17.1477326662 11.4650828737 + H 16.4881639834 16.9589795076 11.4041411712 + H 17.5547128451 18.1132690323 11.3190393493 + O 4.4885483306 18.6525566864 7.8965061623 + H 4.2376681757 18.8644319835 6.9128224670 + H 4.0815811228 19.4468980438 8.3130700581 + O 12.0522686117 17.2370508182 6.5579677012 + H 12.3366639520 16.5488669707 5.9011304979 + H 11.1246751434 16.9523353855 6.8493818901 + O 8.4929505806 0.4405903406 8.8271530374 + H 7.6551669786 0.9751067013 8.9390317262 + H 8.8531377401 0.4785262084 7.8834013433 + O 13.7615921226 6.1099158290 8.0578468314 + H 14.3576069387 5.2616722489 8.0643937004 + H 14.0385266698 6.6894649768 8.8310054754 + O 18.9500759527 7.5577525263 0.2457290313 + H 18.4258534882 7.8789530222 1.0183843281 + H 19.1455760523 8.5471975704 0.0082944845 + O 13.6498910907 0.2583447461 11.2515841424 + H 13.0559895064 0.8349334423 10.7435766664 + H 13.0850095122 -0.4330928732 11.7345084783 + O 1.5460422565 17.6748347460 16.5204418325 + H 1.0784932450 18.1443962114 15.7646138777 + H 1.7635492615 18.4323865401 17.2230317386 + O 3.8118052791 8.2971980002 11.9443939475 + H 4.1505961407 7.7990892327 11.1903222440 + H 4.5092450285 8.9212060149 12.4339651941 + O 3.9647054626 13.1733199292 2.2602048202 + H 4.7198424974 13.4181211511 2.9060179653 + H 4.0107209823 12.1698509749 2.2052327203 + O 15.8804059473 2.6924283824 12.8125836055 + H 15.2165203932 2.2313740317 12.3249028510 + H 15.4206148392 3.5229507193 13.0720411872 + O 0.3473021493 18.4005607564 14.2370869097 + H -0.6219668759 18.5124601554 14.2758867156 + H 0.6050231447 19.1073594179 13.5817689571 + O 2.2491376690 3.2921785826 17.7543411841 + H 1.9680005117 4.1798413578 18.2293808457 + H 1.6829062353 3.1876422195 16.9697295215 + O 14.7985727545 0.3666975869 3.6420587032 + H 13.9225919027 0.3995419325 3.2599362202 + H 15.3493663544 0.0781240590 2.8419571044 + O 3.8413449536 2.3583885798 8.9931934970 + H 3.6378701413 2.1888655611 10.0408653853 + H 3.6286335262 3.3113135061 8.8576407373 + O 11.3233366710 0.4988336721 5.1656075829 + H 11.4997549922 0.1074225126 4.2099226389 + H 11.6955815768 -0.2065525249 5.7924194586 + O 6.2327270236 2.5689601926 5.1767050450 + H 5.3222579953 2.9710775076 5.1426956316 + H 6.3046476707 1.9498633394 4.4494754106 + O 14.5052958482 10.4870027288 13.5109796504 + H 14.0760969592 11.2613666106 13.1142607053 + H 15.4814308800 10.6051316138 13.3570047247 + O 1.0486260013 18.2508295426 5.8369043786 + H 0.3408008881 18.8353254452 5.5706796135 + H 0.7088299156 17.4804531046 6.4142403547 + O 18.5160430763 1.6890969815 12.3425588033 + H 17.6898701241 2.2115395497 12.5632445256 + H 18.2670892229 1.1307021947 11.5849188378 + O 14.6605733384 3.2761900469 10.5170390792 + H 14.6002294023 4.1391030027 11.0565694211 + H 13.6249494244 3.2060758452 10.2629709685 + O 3.7903931409 12.0493122079 5.9505228697 + H 4.6910089510 12.3366310059 6.2384109953 + H 3.6086419404 12.7327711485 5.2587554717 + O 8.9955285798 16.7898460350 6.9693295613 + H 8.6990742828 17.7515846072 6.7965769690 + H 8.9060561297 16.5853856511 7.9110480775 + O 16.3719960626 14.2141472064 10.3676902836 + H 16.4867065267 13.6283936021 9.5635790546 + H 16.4217452128 15.1723144050 10.1683428061 + O 16.2275483826 0.8969405830 10.7385139986 + H 15.3698497597 0.5122665511 11.1303068888 + H 15.9661610864 1.7294985470 10.2996951757 + O 2.3196467043 14.1280014558 9.9708077949 + H 2.1649577286 14.0630619359 10.9882051082 + H 1.8722648197 14.9851795694 9.6875121237 + O 12.7766829740 3.6360653396 14.7795591846 + H 13.0608580747 4.0380031893 13.9071618669 + H 12.6464654159 4.4050730412 15.4109675330 + O 7.6157722808 4.6664208048 13.5879333559 + H 8.5036317673 5.1196394933 13.6357774451 + H 7.6818854224 4.1529230061 14.4692012016 + O 1.0705352553 1.8489484315 9.6022808127 + H 2.0048997180 2.0516222280 9.6053927706 + H 1.0588288383 0.9121006248 9.6125252783 + O 2.5707932044 4.8674414343 8.2687046562 + H 1.5382496082 4.7334876398 8.3855162921 + H 2.6344468316 5.7281262920 7.7428721106 + O 12.0368245622 13.5237752468 14.2284155424 + H 11.9489058407 12.7008140510 14.8575080691 + H 12.8971940408 13.3610354816 13.7929683625 + O 8.0868486894 9.4534773736 16.3922281464 + H 7.1468026591 9.6880065351 16.0815703723 + H 8.5211355360 10.3335078923 16.3702513743 + O 16.1908286498 10.5860492528 4.9744644511 + H 17.0836133843 10.6598047736 5.4478295254 + H 16.0603258477 9.6429839994 4.9415060813 + O 8.8787399837 14.3172499817 14.3388125608 + H 8.0706127810 14.8371468832 14.6214244052 + H 9.6391971567 14.9515214262 14.5056004803 + O 5.1661328323 14.3864012214 10.8799691580 + H 5.6428723852 13.5575610127 11.0917915747 + H 4.2000354898 14.1070605563 10.6800023222 + O 4.4921072813 0.2797670710 14.7658079074 + H 4.4308125918 0.4260720841 15.7389777954 + H 5.4578266086 0.4068587651 14.5974694688 + O 15.6113279762 16.0880158019 18.8038167189 + H 16.2082890926 15.4274277183 19.1758489427 + H 15.5035949955 15.9880434280 17.8819405666 + O 14.6149173768 5.3449332096 12.4501605379 + H 15.5517390571 5.6158987859 12.5934810821 + H 14.1289526110 6.1583133782 12.8516260511 + O 10.4742057761 3.0523594410 13.1842560421 + H 11.2878579959 2.8762386136 13.6969463804 + H 10.3350671402 4.0350816915 13.3746974537 + 632 + i = 17, time = 17.000, E = -3625.9738673987 + O 11.5653177053 10.9929611370 9.9296914471 + C 12.9560396645 10.3565765290 9.9538360952 + H 13.3995159789 10.5342112702 10.9705544353 + C 10.6728026452 10.0094147334 10.5071952653 + H 10.6296165161 10.0819885828 11.6137366896 + H 10.7884905365 8.2898877243 9.1953668446 + C 11.1927972314 8.6043011296 10.1566001301 + O 10.9312412514 7.6411562206 11.1116785345 + H 10.0717026943 7.2660878250 10.8893749111 + C 7.2956834629 10.3467889518 9.4264858618 + N 7.7207784186 11.7023662950 9.3594287757 + C 8.9877162390 11.6429489541 9.7123599011 + H 9.6752177166 12.5002745105 9.6658719821 + N 9.4442220968 10.3810375423 9.9565888014 + N 5.9123947336 8.4380095412 9.4554835361 + C 7.0173777025 7.7837395092 9.8326929822 + H 6.7523181890 6.7114084534 10.0169983497 + N 8.2648644332 8.2438072570 10.1247469403 + C 8.3372513452 9.5433355699 9.8607981102 + C 6.0326773201 9.7946800294 9.2950878683 + N 4.9946483465 10.5316632492 8.9139386366 + H 4.0622928450 10.1531248804 8.6608435826 + H 5.2777687116 11.4960516817 8.5880150826 + H 12.9701929009 8.5059639473 8.8416816737 + C 12.7505969186 8.8037070147 9.8744316804 + O 13.6436326324 7.9569743963 10.5924446117 + H 13.2686474497 7.7911867181 11.4899387886 + C 13.9461244846 11.0405661765 9.0819776010 + H 14.9444809165 10.7970358148 9.4908207358 + H 13.6857729108 12.0985797024 9.0247701966 + O 13.8022244401 10.6240676011 7.7111998640 + H 14.1315163997 11.3004596274 7.0912885027 + O 15.6236042968 16.5814329038 15.2091883787 + H 14.8324648194 16.9783361576 15.5939810470 + H 15.9700895994 17.3013051131 14.6299673180 + O 2.3761163432 14.8717748214 12.3983944197 + H 2.7448427877 15.7850578346 12.3810644005 + H 1.4982358618 14.9508241041 12.9214839258 + O 9.4330591730 4.6697021117 3.3114023369 + H 10.2044989232 3.9882455263 3.3671476301 + H 8.6491082860 4.1270985355 3.5524522969 + O 15.5712731877 13.8559763992 14.6232297151 + H 16.1275530281 13.1400493506 14.9359766153 + H 15.9206912954 14.7364403738 14.8705450094 + O 0.7620941756 12.0905110173 4.5197541114 + H 0.4392247347 11.4375632831 5.2473736854 + H 1.4205806646 11.5993090603 4.0136135378 + O 0.7501919053 5.5112668318 4.3749911927 + H -0.1929473259 5.4126673478 4.1668095810 + H 1.1941515771 4.9158569601 3.7205245109 + O 6.7578510761 16.4410808350 15.0505855999 + H 6.4674720077 16.5127082340 14.0971619738 + H 5.9196811118 16.5263688330 15.6254266951 + O 17.8737312408 4.2371677731 17.7465096517 + H 17.5312314522 4.5733045468 18.6386320748 + H 17.8791908507 4.9764503265 17.1326370245 + O 1.6846300190 5.5131973805 0.2105407180 + H 0.9025315198 6.0253506996 -0.0696479712 + H 2.1483232968 6.0017956498 1.0072977004 + O 17.3715334584 6.3282715750 12.0481775381 + H 17.8684065631 7.0349452010 12.4885813610 + H 17.8802070493 5.4918410835 12.0463478418 + O 11.1741403719 7.0669685509 4.7607992293 + H 11.3783120739 6.2530857726 4.2779137956 + H 11.9387294092 7.6482748731 4.5973893467 + O 2.9929879051 9.6837993237 0.3209914427 + H 3.4765324175 8.9936957618 -0.3109600942 + H 2.3910739692 10.1611835376 -0.2696239456 + O 18.8378871769 2.0108073127 0.8710481800 + H 18.1746870120 2.1538783794 1.5661318442 + H 18.5146248337 2.3911297335 0.0300214231 + O 13.8584950438 18.7383753582 7.8764284661 + H 13.9782246166 18.8550099195 8.8179125144 + H 13.1449740074 18.0292487965 7.6752726375 + O 8.6939879133 15.2161748618 17.8961432741 + H 8.3972834779 15.4246015740 17.0011578957 + H 8.5510075934 16.0550577178 18.4157120269 + O 14.4369763421 13.1883191812 12.2257830020 + H 14.8577737123 13.5590153799 11.4519241312 + H 14.9651506101 13.4621769650 13.0282792182 + O 14.1323570349 5.9034994015 3.5094768156 + H 13.6592607771 5.3484654474 4.2452017435 + H 13.8235214223 5.6094202906 2.6668734645 + O 4.8823523100 15.5485322555 0.4255025062 + H 4.8213572378 14.5972179425 0.6920738778 + H 5.4190296837 16.0011948091 1.1077728156 + O 5.6014895830 10.3477479655 16.0047581739 + H 4.5755152774 10.3902215935 15.8279728573 + H 5.6678076408 11.1390484583 16.5989112488 + O 10.1934484429 14.1581772912 2.2071084558 + H 10.6316943667 14.4679058845 1.4199217201 + H 9.7777328604 13.3578256751 1.9016663051 + O 4.2336570793 7.9128792004 17.8069625890 + H 5.1925127671 7.5578291144 18.2469503140 + H 3.6536885856 7.1204678828 17.8999529051 + O 18.4385796231 14.9897457996 0.4089997842 + H 18.3958762718 14.5886361004 -0.4967743684 + H 19.3698229386 14.9224808520 0.6391226949 + O 11.4377239887 9.6460214753 6.8677989999 + H 11.7936589120 9.0960687358 6.1671593525 + H 12.2638335817 10.1461364512 7.1840107939 + O 7.6673437627 3.0953690663 15.9644506833 + H 7.9755844355 2.1805936325 15.7435195639 + H 6.8387400104 2.9044107167 16.4338940102 + O 6.2571158873 16.6006842843 12.3168386780 + H 5.9642386745 15.8010777235 11.7448248592 + H 7.1697203813 16.8748247393 11.9466163748 + O 2.0210496246 3.6976560848 2.7488764849 + H 1.6590858888 3.8151774172 1.8205084410 + H 2.2584238743 2.7640946916 2.6224601567 + O 6.2202387219 15.8789167891 5.6719581386 + H 5.9521002925 15.9495786557 6.6390043279 + H 7.0876929336 16.3863906869 5.5640893130 + O 2.0714056546 0.7525075336 2.1438514570 + H 1.8880178995 -0.0189344155 2.8011294454 + H 1.2472554773 0.7577343412 1.6396658914 + O 16.2013771277 11.4301109130 2.4014991711 + H 16.2292950719 11.0669331851 3.3483220154 + H 15.4226965149 11.0444105161 1.9381825947 + O 11.6648880104 13.9797214144 8.1545577473 + H 11.6908792232 13.3526576726 8.8671384468 + H 12.4019337617 13.8117671243 7.5090708026 + O 13.1132984059 9.0594005494 4.5268980098 + H 13.0876693855 10.0281355337 4.4913134704 + H 13.9119335858 8.8082492023 5.0158499271 + O 14.4415859327 16.2229098228 11.7527161744 + H 13.6970737215 16.8093996133 11.8989267565 + H 14.0323334204 15.3577330652 11.9107873036 + O 7.8993018467 17.4478511922 0.6046979985 + H 7.6835974005 18.3626320948 0.8013284493 + H 7.7235922774 16.9106643098 1.3556349217 + O 9.7373270552 7.2365602843 16.0273068812 + H 9.5606948272 6.4982862729 16.6835428750 + H 9.1024900896 7.9897873483 16.3062303444 + O 5.8148372560 13.0909648309 7.7409300735 + H 6.0322245611 14.0397951321 7.7086141159 + H 6.5991694559 12.7513790202 8.3634245776 + O 16.4144110895 5.3058231504 0.9355810371 + H 16.7116618157 5.1398937284 1.9251988586 + H 16.4636294426 6.2644507727 0.6822142746 + O 6.5155684205 12.6485000393 13.4150909250 + H 7.3893158538 12.9964131868 13.5943067051 + H 5.8992854311 13.1605825188 13.9609467402 + O 15.4453726687 7.5996767634 5.1514943415 + H 15.7245164467 7.1421273859 5.9538604448 + H 15.3356877889 6.9649474033 4.4118330558 + O 5.0683550793 10.5870784254 2.0462863383 + H 5.1529837703 10.0757544744 2.8314041420 + H 4.2721608703 10.2871834710 1.5361218247 + O 5.0377221408 17.2194342546 3.6333382548 + H 5.1085349685 16.5438108114 4.3771488420 + H 4.4235116893 17.9247033505 3.9466897393 + O 1.1232700223 16.9484362154 3.1549176594 + H 1.2252267988 16.2744381207 3.8813821215 + H 1.2195995295 16.3350964851 2.3685078598 + O 17.0891793548 10.3449708412 15.9567674119 + H 17.1868342790 10.4129676008 14.9480472570 + H 16.8172593458 9.4088009301 16.0875427653 + O 18.0902753041 7.7593998083 2.8663100727 + H 17.9408682448 7.8502135005 3.7853579364 + H 18.8455647986 7.1288044089 2.7852132231 + O 13.7609239019 13.3252777989 18.5305836668 + H 13.8913976352 13.8467874696 19.4117664719 + H 13.8005010312 12.3587443754 18.7744820519 + O 5.4848077118 15.8805101820 8.3702221529 + H 5.4869824484 15.4207560210 9.3229465901 + H 5.2488741151 16.8972796027 8.3994530514 + O 10.8141930390 5.9028444300 13.6776956091 + H 10.3897196856 6.2910801518 14.4742029563 + H 11.0744229806 6.6696563977 13.1467365738 + O 8.9234668111 0.3503746814 6.1958474387 + H 8.1754169079 0.2945192562 5.5568997910 + H 9.8280760310 0.3350161045 5.6788181516 + O 5.4735272182 10.0827915429 13.1408061831 + H 5.4919411557 9.9155985512 14.1151635533 + H 5.8844296939 10.9935485907 13.1047816228 + O 11.9839491973 18.1290516872 2.8842808563 + H 11.8289542907 17.2776833974 3.3052213873 + H 12.6934002016 17.8170435230 2.2132156171 + O 11.4092660431 15.3635142396 18.6276757422 + H 11.9331922844 14.6838461881 18.1736519050 + H 10.5781479951 15.3672398688 18.1071370265 + O 7.4351241914 15.2045275035 2.0560347765 + H 8.3410071430 15.1153289257 2.3539500620 + H 6.9221754110 14.8901313148 2.8325649328 + O 16.1597919816 7.5122468028 9.3825049189 + H 15.4502530434 8.1068500954 9.7267358787 + H 16.6203248916 7.2910959283 10.2075741276 + O 7.2828132268 12.1237178934 2.0939555561 + H 7.0953347892 12.6878376585 2.8642669205 + H 6.5671922858 11.4193382858 2.0543646167 + O 1.0175799776 12.1685867425 8.2433478034 + H 1.0201958982 13.1141813049 8.2968599835 + H 1.9346738479 12.0076814875 8.4678579859 + O 3.5788876370 2.1090209580 11.7824939515 + H 4.4573812969 1.6605403728 11.8626248769 + H 3.0145603054 1.3215506543 11.7908005443 + O 3.1280247303 9.7647187620 15.8351064372 + H 2.5765163072 10.4410090904 16.3405993135 + H 3.5707455348 9.1252581382 16.4843826211 + O 12.9162406654 12.0481928141 3.5904555803 + H 11.9816602247 12.1275917170 3.6347410007 + H 13.1204981185 12.7614971315 2.9191946767 + O 17.1598127590 5.0971156714 3.3935467897 + H 17.1493650722 4.1410289365 3.7955285028 + H 16.2126846654 5.3694973031 3.4349246276 + O 5.0399201377 2.5535631737 17.5049809244 + H 5.4284219675 3.0804075898 18.2142968088 + H 4.2826621731 3.1353453208 17.2411739610 + O 5.0174537373 4.5393660272 3.1207887390 + H 4.6922085930 5.1899809900 3.8495676447 + H 4.2334824076 4.3472664608 2.5689360120 + O 11.6714928344 5.8692907061 2.0717086777 + H 11.8934656487 5.1430610906 1.4285718995 + H 10.7093747973 5.8141933985 2.2314497434 + O 12.3374966771 7.9528051581 15.7328107912 + H 11.3478389627 7.6304380369 15.8211939792 + H 12.9287063297 7.3206778846 16.1127066294 + O 1.9698411771 12.3386266593 17.0230072444 + H 1.5590241663 13.1786548194 16.7883913927 + H 2.9039066211 12.5682193912 17.3377938358 + O 6.3117430263 9.1474412543 4.2770189030 + H 6.3319965627 9.8735904381 4.8599779958 + H 6.5158377949 8.4215356059 4.8650351072 + O 12.4544653463 1.7287385646 16.8107760979 + H 12.7553485351 2.3896536965 16.1032550431 + H 11.8987921311 1.0517473229 16.4182619567 + O 15.7647963235 18.8105951757 1.0663454007 + H 16.0147872894 18.0165778939 0.5700505581 + H 15.4825015295 19.4647991832 0.3275892886 + O 7.8621339995 12.0679667001 5.4559029180 + H 8.6475979636 12.5579637383 5.4201312488 + H 8.0697736130 11.2108644039 5.8901262087 + O 9.2744084831 4.8440876762 17.6867378813 + H 9.8447111316 4.3704345220 18.3183493973 + H 8.8481674964 4.2065026306 17.0974280770 + O 11.3282930408 2.7511190469 3.8971851678 + H 10.9616792425 2.0454515550 4.4614125650 + H 11.7036755245 3.4216481570 4.5067370617 + O 18.6536940848 16.1763356109 6.9568802938 + H 17.8686308010 16.6704044920 6.5592425395 + H 18.9860402823 15.6477149963 6.1951043247 + O 14.6700157170 1.4236188035 18.2899446597 + H 15.2916815266 2.0107397405 17.7149352175 + H 13.7673178640 1.4191700015 17.8652644148 + O 16.5183495337 17.6198017910 5.6327330757 + H 15.8679614120 18.1199742017 6.1577121206 + H 16.6774604081 18.0255341509 4.6910550201 + O 8.0946353872 17.1910657352 10.5650062471 + H 7.9482237412 18.0253388794 9.9893204043 + H 8.8482974599 16.7574163313 10.1619683794 + O 17.7515211407 9.4829042172 10.8761125409 + H 18.6441313015 9.2863471985 10.5952224216 + H 17.4225855960 10.1617633513 10.2154443941 + O 13.9982592715 4.3160415887 0.4654808987 + H 14.9060552003 4.6131212236 0.8357696189 + H 13.9789022082 3.3691754896 0.4256692872 + O 3.0675182406 9.4025144309 5.0625243498 + H 3.2647452430 10.3866314090 5.0211663656 + H 2.2941865948 9.3821996964 4.4469405546 + O 8.4891955797 2.9553006683 7.0490246600 + H 7.9354654371 2.7381548855 7.8451732985 + H 7.9001725382 2.6194069427 6.3290434912 + O 11.1591273857 3.3631306124 0.4092991190 + H 11.5088482290 2.7077397270 0.9950695472 + H 11.4277985120 2.9660085524 -0.4255866507 + O 2.8912922586 7.8568909109 7.2698967651 + H 2.3613066578 8.1230618553 8.0261075021 + H 2.5694399289 8.5316900129 6.5202997460 + O 7.3366884649 18.3644126773 4.1445141961 + H 7.5179769057 18.7702050428 3.2747259508 + H 6.3336070828 17.9994066261 3.9849627494 + O 14.1285387728 10.6928540912 0.4861233508 + H 14.8392056572 10.2043254784 0.0726600754 + H 13.5379666134 9.9916215766 0.8049782676 + O 1.2341288487 7.7033106584 12.3561411357 + H 1.4274826734 6.7596411972 12.2080846163 + H 2.1719015023 8.1374901640 12.3596321404 + O 11.7985051395 11.5574550804 16.1765851182 + H 12.0904273973 10.6649855346 15.9664573449 + H 10.8284553104 11.5535247106 16.2558130608 + O 8.1618914946 5.5231719455 7.5139579015 + H 8.2244329694 4.5231891038 7.0805598479 + H 9.0981417596 5.7934300391 7.5851665575 + O 7.7109356943 0.3945397164 14.6608514419 + H 8.3580499211 0.1053793669 13.9935227817 + H 7.4157039963 -0.4574912265 15.0633322739 + O 12.9319683814 4.5223654679 5.5163777547 + H 12.8870724684 5.1858868252 6.1933118848 + H 13.5450590302 3.8151880216 5.8035136318 + O 4.0746777577 6.3711157710 4.8877130505 + H 5.0316204218 6.6666064936 5.1153707674 + H 3.5656184979 6.6352782077 5.6712757715 + O 17.9603204244 2.4010274837 4.1868376599 + H 18.4510364079 2.4360174289 5.0124723772 + H 17.3260544605 1.6846592972 4.4169158387 + O 17.1431977025 6.1715259644 7.1701047464 + H 16.7903684843 5.2467931235 7.2680794902 + H 16.9056455282 6.5444153108 8.0781068392 + O 16.8838433233 14.3859186155 2.5376496530 + H 16.6883200171 13.4050051691 2.4771533290 + H 17.7341985563 14.4658531517 1.9704610191 + O 13.4901230280 7.9301658079 13.2654032078 + H 13.9614599161 8.8141243584 13.1081443922 + H 12.8933651662 8.1062967578 14.0583486067 + O 2.0540687556 15.0402467092 1.5682463681 + H 2.3627485553 15.2595439341 0.6759461725 + H 2.5726172480 14.2758954596 1.8840391535 + O 16.3100522560 2.5465045348 16.3646115397 + H 17.0609861132 3.1677135225 16.6290741306 + H 15.8699363517 3.1801262774 15.7641640270 + O 17.3890437339 10.7105578640 13.2215787274 + H 17.4635486467 10.2228222278 12.3493345911 + H 17.8596535369 11.6053682922 13.0099712133 + O 10.0776866552 0.6709665210 12.1468695802 + H 9.9857895689 1.6855811214 12.1749695393 + H 9.4594384377 0.4038931335 11.4351237693 + O 2.4642583630 6.8598109831 2.4655670384 + H 3.1202409732 6.5326989770 3.1447859937 + H 2.9168348379 7.6343155128 2.0690143365 + O 8.5458387106 9.5417759964 6.4909838222 + H 8.7886675906 8.8262055944 5.8698920960 + H 9.4492208272 9.8367928868 6.7928422583 + O 2.9676950119 15.3559224439 7.0141166314 + H 3.8644708482 15.1838210293 7.3887067096 + H 2.9769645383 16.3291437670 6.9853362114 + O 15.6725471167 8.1211380615 0.7883457973 + H 14.9262717537 8.1200083935 1.4465478893 + H 16.4340400525 8.5256888904 1.2674898442 + O 3.3260075874 3.1404768163 5.4551847935 + H 2.9420928533 3.4873647164 6.2965023912 + H 2.9554059770 3.7192445084 4.7824178685 + O 6.9351355646 12.9463116857 18.4140405889 + H 7.2656014201 13.8886727096 18.3600271044 + H 6.8276883698 12.7707842507 19.4261017952 + O 2.5880404415 0.6267703767 18.3946442286 + H 2.2121309030 0.3152266792 19.2310160785 + H 2.4039019102 1.6103730980 18.3146666921 + O 16.0302470980 4.9993490302 15.1275765211 + H 16.5662774628 5.6035642529 15.6499638446 + H 15.1448894558 5.2559550545 15.4140402673 + O 0.2465927588 10.0387694087 17.7806577759 + H -0.1084862689 9.9082001780 16.8607266260 + H 0.5727670853 10.9867709986 17.7576250482 + O 11.0560483455 6.1776083120 7.5118882565 + H 12.0422688052 6.2537842416 7.7488997186 + H 11.0038004402 6.3995925978 6.5390612640 + O 11.0815063044 16.0114610930 14.7669449374 + H 11.6269568372 15.1294514261 14.7009992450 + H 11.1887685678 16.4160207565 15.6338014655 + O 1.0843167096 14.7463461027 4.9098462779 + H 1.0872722087 13.7824042984 4.5641892820 + H 1.8453519791 14.7340979627 5.4771555772 + O 9.0149549840 12.1101680424 16.4964004767 + H 8.8320129957 12.8392900822 15.8574819442 + H 8.5054245699 12.3276673324 17.3380911853 + O 18.3158351842 10.1007066378 1.2493024030 + H 18.2414570447 10.4468335130 0.3152631126 + H 17.6830617671 10.6173324112 1.7539348791 + O 4.5925608942 13.0500929888 17.1442397942 + H 5.4536797236 13.2213226045 17.6631608220 + H 4.6771832596 13.2468199167 16.2242769255 + O 4.5265832071 14.1879394595 14.6056997514 + H 3.7281118187 14.2315089529 14.0454515041 + H 4.5551658721 15.0077725139 15.1340681180 + O 10.3462264761 0.2573387821 0.4071375505 + H 9.8568320814 -0.5657874581 0.5178958902 + H 9.7572707231 0.9389818555 0.7379718905 + O 1.6066695428 9.7819489208 2.8537532586 + H 0.6905008126 9.7862780184 2.4162458411 + H 2.2175189115 9.6096647277 2.0649823767 + O 10.6500242767 12.2433519707 5.5137239645 + H 10.9341873501 12.8572066737 6.2349192537 + H 10.7629109933 11.2964359879 5.8782351544 + O 0.4474259644 2.7406375486 6.7869461059 + H 0.4425019240 2.1222472467 7.5169932497 + H 0.2064047760 3.4991505039 7.3198756043 + O 12.7885485452 5.2703079675 17.1145385363 + H 13.2451832385 4.7734237627 17.8818092438 + H 12.0160698881 5.6874489626 17.4956856048 + O 16.5445821944 -0.0356802068 14.3443279801 + H 16.2505281106 0.6685347573 13.7233826166 + H 16.5465679961 0.3619721062 15.2129723836 + O 17.6176632084 6.8698138618 16.6399247963 + H 18.4412431852 7.2656649781 16.3451352108 + H 17.4913516775 7.0872758053 17.5732364680 + O 1.9235762049 18.5102830343 11.2787640230 + H 2.3121184415 17.9290536743 11.9639947992 + H 1.9068023315 17.9236068650 10.4861833229 + O 0.6255962053 8.6861964291 15.1049873158 + H 1.5588914009 8.9512396363 15.2596316683 + H 0.7316996156 8.3485134177 14.2159729944 + O 18.8595998455 7.6742576882 5.8249742134 + H 18.3883146222 6.9998353149 6.4020205997 + H 19.5552522856 7.1000258584 5.4197528615 + O 11.1805467812 2.9332970749 7.8398903514 + H 11.0354414449 3.8511406664 7.5623323492 + H 10.3283415815 2.4568302085 7.6458368547 + O 11.8323836969 17.6890793941 12.4654972466 + H 11.0719102158 18.3325403302 12.3171731805 + H 11.5832914697 17.0460348446 13.2198070641 + O 8.1392267697 2.8215304491 11.3954942687 + H 8.0027630062 3.4849716666 12.1657979400 + H 8.6358627797 3.3075746828 10.6239036465 + O 18.7366483422 10.3168774480 6.4189699407 + H 19.3739073611 10.6401240732 7.0917678308 + H 18.9971774507 9.3359179797 6.2589305427 + O 17.2744604835 12.0009749345 8.5870443825 + H 18.2698167566 12.1183127653 8.5345073898 + H 17.0270405105 11.7592352690 7.6865494096 + O 14.5650667855 1.8346280416 6.2098280878 + H 14.7986219032 1.3103505354 5.3757196899 + H 14.0996308658 1.1758577824 6.8141049250 + O 17.2215781100 12.1739152392 17.8966748374 + H 16.4014993452 12.2976564505 18.4162531859 + H 17.0253425642 11.3602518242 17.2808441891 + O 12.8167437050 8.5068352276 1.6396938107 + H 12.7219876141 8.6595525659 2.6187217293 + H 12.6137364852 7.5579506460 1.5266769675 + O 18.9707106941 4.3678673753 9.1506986929 + H 18.9080715790 3.4257870718 9.4367126772 + H 18.7691223199 4.8426427300 9.9869000649 + O 4.5928285258 16.5063344932 16.7322082148 + H 4.8049398615 16.2996445609 17.7296122289 + H 3.7788756141 17.0699524378 16.7571348118 + O 6.7729845199 1.2517874980 0.9723207263 + H 6.8434199386 2.2251296948 0.7554108391 + H 5.8343981744 1.0542153898 1.0155861577 + O 7.6361412479 6.1654000194 1.5908631082 + H 7.0114954115 6.3459677813 2.2981386287 + H 8.4315803873 5.9752212996 2.0986335320 + O 5.8093691507 0.5772689978 11.7835196351 + H 5.8596025655 -0.3292492543 11.4411531403 + H 6.7114186472 0.9774655274 11.8548080177 + O 13.8782121918 14.2093476118 2.2542415736 + H 13.7224731016 15.0782103867 1.9568692021 + H 14.8806292269 14.1202574077 2.3374440005 + O 9.4842794888 4.8446285548 9.9414436830 + H 8.8020526766 5.3188338488 9.3975371738 + H 10.3150532488 4.9714701515 9.4477333301 + O 6.3673200801 7.0594594312 5.9879728734 + H 7.0770139301 6.3474030775 6.2932897793 + H 6.0538314583 7.4131817485 6.8529102276 + O 3.4969562395 0.1859581984 5.4545825500 + H 3.5889381458 1.1429363866 5.4118258126 + H 2.5391436462 -0.0551878718 5.6176008021 + O 3.5988863081 17.1150175963 13.3268536297 + H 3.5965694997 17.8582871230 14.0416815462 + H 4.4908494588 17.0389638287 12.9362497989 + O 12.1934551586 2.6885355119 10.4613519187 + H 11.6524526467 3.1497137896 9.6928159639 + H 11.5632032848 2.8082419029 11.2247649289 + O 18.9574124278 15.7752046710 13.3256023732 + H 19.2911820445 16.5279883535 13.9462492854 + H 18.5685148069 16.2794436704 12.5478543349 + O 6.6327701075 2.5342800067 9.1474132221 + H 6.7421541287 2.5683069574 10.1218189405 + H 5.6883361060 2.2057546967 9.1498003602 + O 13.5920223334 15.0917898996 16.6967098969 + H 13.7461839194 14.2810811763 17.3671954051 + H 14.3091374309 14.8824063524 16.0695158656 + O 10.8454251186 16.0185971315 4.1630818618 + H 10.2295567233 16.6670313239 4.5126333295 + H 10.4853231356 15.1473827987 3.8809715502 + O 10.1759105394 15.7178328121 9.5017309030 + H 10.8606451449 15.3564792420 8.8890509104 + H 10.2524294628 15.2230744890 10.3269554360 + O 0.8164148441 16.6297361711 9.4086132731 + H 0.5735576999 16.3121271507 8.5180605007 + H -0.0183029378 16.5473992900 9.8830442896 + O 16.2705549734 14.6441094113 5.4280057738 + H 16.5404652640 14.7075043995 4.4661671006 + H 16.1123561223 15.5692833324 5.6459606489 + O 0.3909384081 4.3791685125 12.1328293807 + H 1.1534848397 4.5930830186 11.5315014686 + H 0.2123091195 3.3958734531 11.9773497874 + O 6.7819265789 7.2729822961 17.9714074121 + H 7.2116166782 6.7205465407 18.6111458946 + H 7.3543183222 7.9103203858 17.5042373631 + O 6.3533997270 3.9151126742 0.5954454008 + H 6.9833888643 4.6834088735 0.6053572799 + H 5.9562071683 4.1407718986 1.4593250078 + O 15.6856871504 3.7530882840 7.9710907370 + H 15.4304841302 3.1149469948 7.2733217776 + H 15.3942652041 3.4137075435 8.9106572702 + O 11.6837202058 13.5557041392 11.2657884045 + H 11.2644871614 13.6916686880 12.0943075417 + H 12.2377124042 12.7938774891 11.4088249197 + O 17.8666359452 13.4122875525 12.5960193423 + H 17.1700354234 13.6068948278 11.9583485043 + H 18.0173987629 14.2349808893 13.0709068158 + O 13.7215631393 13.4895521065 6.1143282087 + H 13.4171590079 13.1721767108 5.2256853180 + H 14.6512826125 13.8525744968 5.9306346788 + O 5.9764414224 13.5304203804 4.2616558524 + H 5.9557484292 14.2928340058 4.8931659111 + H 6.5672965359 12.8145401061 4.7751125157 + O 2.2989355271 9.9771532800 10.5142356167 + H 2.0966664965 10.8229455912 10.9254968863 + H 3.0999840290 9.6626638748 11.0812796952 + O 2.4198606101 5.4307730446 11.0336195893 + H 3.0772025389 4.9190679116 11.5284322945 + H 2.6587522596 5.3351290678 10.0367308632 + O 1.7351232895 15.0253661382 17.5385214961 + H 2.6349363699 15.1405334788 17.1996268101 + H 1.2944182228 15.8422237592 17.0800704399 + O 17.8644579331 18.4861588508 3.2175760599 + H 18.5621476379 17.6944118877 3.1615679914 + H 17.2539264988 18.4851198141 2.4723149788 + O 12.9836024556 1.4059713635 1.6891057708 + H 13.6290232243 1.2350988921 0.9928600272 + H 12.3220059317 0.7002016760 1.6111225242 + O 13.1511252893 16.8626479208 1.0434515636 + H 12.5068645544 16.4532170528 0.4021120471 + H 14.0235785670 16.5090783725 0.7045118195 + O 17.4703702850 17.1532370356 11.4509978982 + H 16.5049667248 16.9760105666 11.3895286988 + H 17.5612454598 18.1027567571 11.3235509589 + O 4.4860246632 18.6481888456 7.8957339531 + H 4.2354370577 18.8567452545 6.9320954904 + H 4.0826509451 19.4125783954 8.3391098990 + O 12.0496032492 17.2393679268 6.5649874624 + H 12.3274900962 16.5632593434 5.9179722395 + H 11.1362858538 16.9547567160 6.8527236357 + O 8.4943724334 0.4424435156 8.8283409622 + H 7.6693737197 0.9749017802 8.9189491030 + H 8.8642439332 0.4955166479 7.9108503525 + O 13.7669022062 6.1082564436 8.0624017398 + H 14.3353794439 5.2542493662 8.0811859628 + H 14.0436802192 6.6545201590 8.8336744146 + O 18.9513969313 7.5621469966 0.2516674064 + H 18.4198098517 7.8666189322 1.0033077308 + H 19.1772575929 8.5163101403 0.0146111888 + O 13.6459086512 0.2549492531 11.2466484284 + H 13.0487488939 0.8015457433 10.7410563430 + H 13.1064849288 -0.4317117672 11.7313858223 + O 1.5482427307 17.6783384225 16.5264439496 + H 1.0720984098 18.1416721340 15.7981396668 + H 1.7797140293 18.4324817442 17.2210716797 + O 3.8137494608 8.2998634735 11.9499722377 + H 4.1366572737 7.7954002205 11.2095826663 + H 4.5141735590 8.9159966013 12.4259142086 + O 3.9629248155 13.1732417020 2.2594148335 + H 4.7234791600 13.4285733565 2.8789467177 + H 4.0103721247 12.1867446783 2.2001314820 + O 15.8777477375 2.6951376832 12.8124070753 + H 15.2386286155 2.2228656002 12.3181632601 + H 15.4048212985 3.5068861052 13.0446776492 + O 0.3426416163 18.4065361345 14.2364433882 + H -0.5985796712 18.5054418875 14.2706314192 + H 0.6172775882 19.0985212396 13.6082425389 + O 2.2504399855 3.2912416533 17.7581952710 + H 1.9854168126 4.1859905243 18.2147163485 + H 1.7004201569 3.1872677828 16.9687910872 + O 14.8048237985 0.3595290217 3.6427312255 + H 13.9260547850 0.4126821761 3.2866080948 + H 15.3524207371 0.0894592642 2.8547709609 + O 3.8372601962 2.3606370646 8.9961628964 + H 3.6292609462 2.1826853377 10.0600053979 + H 3.6104173126 3.3006440531 8.8825774216 + O 11.3217251201 0.4904319161 5.1611958265 + H 11.5075242751 0.1147077684 4.2051931383 + H 11.6918851116 -0.1894418837 5.7975955095 + O 6.2362256128 2.5736858134 5.1804012227 + H 5.3378794237 2.9624549787 5.1358930987 + H 6.3204421723 1.9553294381 4.4562462832 + O 14.5061087973 10.4911776110 13.5152455974 + H 14.0747976424 11.2299223837 13.0663495995 + H 15.4596201835 10.6184606963 13.3519028350 + O 1.0475100934 18.2498084860 5.8452413941 + H 0.3801830134 18.8765837892 5.6020591860 + H 0.6841840663 17.4743006361 6.3839184311 + O 18.5149851742 1.6918091717 12.3391323740 + H 17.7019000153 2.2123400188 12.5565008440 + H 18.2684656692 1.1290218423 11.5909960089 + O 14.6540233985 3.2739658842 10.5212400957 + H 14.6127550073 4.1184211827 11.0592710917 + H 13.6586183558 3.2240451424 10.2206927230 + O 3.7951154801 12.0510253019 5.9531211109 + H 4.6829680489 12.3274432641 6.2415526348 + H 3.6328517526 12.7142453198 5.2648149523 + O 8.9981778949 16.7926614756 6.9693765534 + H 8.6945950192 17.7263842746 6.7989598447 + H 8.9034488875 16.6081106353 7.9063559694 + O 16.3725586027 14.2224505204 10.3662955422 + H 16.4694085896 13.6574024703 9.5586618982 + H 16.4298809846 15.1668922726 10.1630724464 + O 16.2268691021 0.9010363050 10.7400677999 + H 15.3718216776 0.5380100400 11.1198633215 + H 15.9826994140 1.7116885625 10.2904403637 + O 2.3194898619 14.1348984452 9.9722706714 + H 2.1728514269 14.0821503899 10.9800114253 + H 1.8588120298 14.9539270508 9.6634431685 + O 12.7766535499 3.6346178277 14.7788370187 + H 13.0558744180 4.0315671758 13.9233840820 + H 12.6471399007 4.3981484332 15.4034283352 + O 7.6224484361 4.6576550823 13.5817119859 + H 8.4835070951 5.1155187202 13.6409601563 + H 7.6742996053 4.1283935518 14.4376276474 + O 1.0717308967 1.8440111017 9.5947688951 + H 1.9750336588 2.0560304759 9.6046150574 + H 1.0752322392 0.9079195213 9.6042722359 + O 2.5680661465 4.8677924959 8.2680572960 + H 1.5492188198 4.7338867696 8.3858383600 + H 2.6293646999 5.7296922903 7.7763557089 + O 12.0370003316 13.5196012596 14.2278894139 + H 11.9618019772 12.7240024497 14.8604826855 + H 12.8911284247 13.3844835876 13.8001532245 + O 8.0943178321 9.4535192460 16.3965262263 + H 7.1572529021 9.6646295106 16.0964663933 + H 8.5130905863 10.3260280516 16.3657194966 + O 16.1945435918 10.5827519731 4.9783108171 + H 17.0636558200 10.6694186186 5.4304272981 + H 16.0729638426 9.6546923138 4.9383599527 + O 8.8795254938 14.3125031734 14.3337928311 + H 8.0629067803 14.8038136458 14.5932777743 + H 9.6137938419 14.9595538250 14.5125686571 + O 5.1642659269 14.3915564964 10.8833575573 + H 5.6669353493 13.5911711696 11.0860004904 + H 4.2240867208 14.0998837172 10.6852220950 + O 4.4903129392 0.2832482732 14.7755485657 + H 4.4511023880 0.4360118963 15.7315106820 + H 5.4519263795 0.3601517149 14.5884936799 + O 15.6105322235 16.0929771214 18.8029416054 + H 16.2154928673 15.4525599959 19.1431810676 + H 15.4896779812 16.0033815551 17.8709647073 + O 14.6144963884 5.3501246664 12.4469078990 + H 15.5521776569 5.6126325905 12.5622391637 + H 14.1252682427 6.1378953014 12.8587086224 + O 10.4756956405 3.0575526964 13.1826019944 + H 11.2971425695 2.8877514398 13.6775048234 + H 10.3093073037 4.0213837887 13.3734935673 + 632 + i = 28, time = 28.000, E = -3626.0006069502 + O 11.6465229820 10.9759657026 9.8569221174 + C 12.9109361806 10.3569937642 10.0443705491 + H 13.1612581131 10.5179989217 11.1309033176 + C 10.7277551430 10.0328812661 10.4848826613 + H 10.8051471768 10.1271097444 11.5792062759 + H 10.6496544964 8.3511347489 9.2040167186 + C 11.1740466653 8.6584181008 10.1019116793 + O 10.9212689082 7.6625717821 11.1313155716 + H 10.0049773315 7.4578386087 10.9576989618 + C 7.2752099559 10.3649545194 9.4851019605 + N 7.7039902821 11.6529416327 9.3427816925 + C 8.9953087731 11.6691191649 9.6527478721 + H 9.6613091858 12.5539015849 9.7283748778 + N 9.4101024409 10.3676081996 9.9703119091 + N 5.8633582124 8.4366685070 9.4341205442 + C 6.9806606504 7.7434790811 9.9144395366 + H 6.9376230144 6.6284321395 10.0521056083 + N 8.2340863290 8.1940746321 10.1152372539 + C 8.3265150009 9.5465627470 9.8676867170 + C 6.0097635772 9.7400645463 9.3261142470 + N 4.9827368771 10.5388319540 8.9305261359 + H 4.2062399930 9.9959662819 8.5853260034 + H 5.1306665257 11.4592821397 8.4933639545 + H 12.7848699756 8.5229632382 8.7654590549 + C 12.6913548412 8.8229575823 9.8135350505 + O 13.5809046850 7.9645878967 10.6391479641 + H 13.4668705005 8.0375565667 11.6172793202 + C 13.9488309918 11.0266773764 9.0780551790 + H 14.9818555062 10.7709913304 9.3509283982 + H 13.9718962442 12.1078189268 9.2914292930 + O 13.8294853146 10.6058227504 7.7152179254 + H 13.6663426953 11.4600927861 7.2598039653 + O 15.6227325292 16.5892123320 15.2184812550 + H 14.7144090527 16.7061493082 15.5237191379 + H 15.8505969955 17.3775620016 14.7161304225 + O 2.3792553267 14.7946931942 12.4441008674 + H 2.7749412108 15.6761764403 12.5639224307 + H 1.4390903793 15.0127899067 12.7816630210 + O 9.4009317008 4.6769308182 3.2341761389 + H 10.0186155602 3.9074424885 3.5090770161 + H 8.5498103879 4.4082862317 3.5747675522 + O 15.5201920786 13.8368821270 14.5987474126 + H 15.9692679988 13.3474900876 15.2976466533 + H 15.8633778420 14.7319271164 14.6774132666 + O 0.7657222172 12.0533537281 4.5740046512 + H 0.6202964256 11.3765810464 5.2866083884 + H 1.2208433976 11.5887399404 3.8620773302 + O 0.7816010583 5.5101623216 4.3873896983 + H -0.1463163085 5.3195975694 4.4829104453 + H 1.1270965053 4.8048984970 3.8091854436 + O 6.7337735134 16.4582415656 15.0186639123 + H 6.4949377898 16.5809903347 14.0688127991 + H 5.9266891252 16.6073399354 15.5786367668 + O 17.9149225103 4.2741637774 17.7797289061 + H 17.5511328788 4.6643831474 18.6313354875 + H 17.7717717658 5.0661766615 17.2239293727 + O 1.7397718835 5.4410875776 0.1899697005 + H 0.9098023629 5.9350480885 0.1168991839 + H 2.0522555616 5.9795049801 1.0259038651 + O 17.3362230023 6.3355837371 12.0761756546 + H 17.5412561035 6.9113640145 12.7935613695 + H 18.1214762169 5.7808028811 12.1031962897 + O 11.1693622636 7.1154137622 4.7428598723 + H 11.5094674492 6.2413893401 4.4989510589 + H 11.8994314021 7.7169581990 4.5549233140 + O 2.9909155408 9.6982410993 0.3769401798 + H 3.4830362074 9.0060201410 -0.2286717689 + H 2.5742643920 10.3616525576 -0.1629231202 + O 18.8256311896 1.9912325473 0.9458420543 + H 18.1488805298 2.2639781401 1.5483369585 + H 18.6609886919 2.4862647852 0.1478159529 + O 13.9314619360 18.7116327953 7.9322414786 + H 14.2030079286 18.7238235293 8.8753289095 + H 13.2710226997 18.0097219021 7.8887769586 + O 8.7338398621 15.2502915763 17.8749715590 + H 8.5231343351 15.6116694684 17.0014150264 + H 8.4027722249 15.9563078388 18.4511994098 + O 14.4867887774 13.2673540433 12.2105955655 + H 14.8988230007 13.6182571429 11.4155685036 + H 15.1420148490 13.4131400985 12.9040707591 + O 14.1716924110 5.7439556835 3.5553532543 + H 13.6200751104 5.2568117642 4.2197993411 + H 13.7574970768 5.4483617869 2.7103242642 + O 4.8280331533 15.5696847037 0.3912358282 + H 4.7715349486 14.6664354151 0.7059414572 + H 5.3140177525 16.0130921016 1.0901103500 + O 5.6366663118 10.3809653640 16.0596430364 + H 4.6637649972 10.1428256643 15.8759932068 + H 5.6062054926 11.2443080470 16.4709717277 + O 10.1128954524 14.2168592430 2.1945602169 + H 10.1955570072 14.5098154030 1.3013661183 + H 9.4822832524 13.4658303606 2.2154081871 + O 4.3058792581 7.8884102628 17.8867052004 + H 5.4087772979 7.6653648071 17.8741183415 + H 3.7885788916 7.0887743405 17.9822275140 + O 18.4453701331 14.9753521346 0.4593015033 + H 18.3406725103 14.3116763093 -0.1940927771 + H 19.3882398102 14.9472082780 0.6418687567 + O 11.4453618050 9.6478824330 6.9297431093 + H 11.7201993660 9.2881889530 6.0398707229 + H 12.2890157518 10.0621047639 7.2541324917 + O 7.6728934869 3.1217545453 15.9214783739 + H 7.8570258476 2.2578581227 15.5633290285 + H 6.8937986036 2.9658528059 16.4544718447 + O 6.1639967180 16.6417951363 12.2547342921 + H 5.9106126967 15.7317252960 12.0010147704 + H 6.9974169766 16.8401473222 11.6799051948 + O 2.0473138384 3.6309108365 2.7240080277 + H 1.6212318534 3.8748636112 1.9206986007 + H 2.0372142401 2.6635911549 2.7809169743 + O 6.1938828043 15.8655722935 5.6525979758 + H 6.2663436749 15.9182355529 6.6424565396 + H 6.9231520402 16.4300044220 5.4101790209 + O 2.0002544918 0.7618969222 2.1714602746 + H 1.7666983187 0.3208451053 2.9724599911 + H 1.1164637970 0.9872629096 1.7948370393 + O 16.2184748107 11.4071070360 2.3375832095 + H 16.2735087667 11.0727154711 3.2740953922 + H 15.2951140280 11.2705210045 2.1113832878 + O 11.6984065434 13.9560992590 8.1275409745 + H 11.7870388352 13.4551030534 8.9820304472 + H 12.5435369371 13.8677367278 7.7009775823 + O 13.1459117974 9.1576097446 4.5656304416 + H 13.2209729196 10.0824713987 4.2895250302 + H 13.9935831899 8.8639057060 4.9250795368 + O 14.5228079962 16.1928881440 11.7439318358 + H 13.6289539086 16.5847690433 11.6872500470 + H 14.3596104281 15.2589947898 11.9076786577 + O 7.9709477732 17.4508105339 0.5750209309 + H 7.6119223441 18.3302804037 0.6506611591 + H 7.6162476625 16.9255948720 1.2703346072 + O 9.7789842515 7.2391911407 16.0209332907 + H 9.6335812871 6.5014118924 16.6453067701 + H 9.0814706049 7.9816588777 16.1052699692 + O 5.7841621291 13.0761630191 7.7408940830 + H 5.8753417002 14.0655930424 7.7474512899 + H 6.6199295210 12.6929905866 8.2306300355 + O 16.4604766186 5.2990191803 0.9426229133 + H 16.9163559354 5.1643896541 1.9162994844 + H 16.3257816127 6.2792969926 0.9629900386 + O 6.4918745367 12.7108109102 13.4184918056 + H 7.3950195325 13.0318094406 13.4613444813 + H 5.9692733207 13.1677406589 14.0836807107 + O 15.4631657956 7.6489998360 5.1113522742 + H 15.7006787626 7.1575385656 5.8802741798 + H 15.3905057636 6.9965609286 4.4278796355 + O 5.0666453023 10.5415832096 2.0382174636 + H 5.1770035824 10.0085284310 2.8208196816 + H 4.3952791909 10.1187480630 1.4825479705 + O 5.0211538618 17.1687283400 3.5696461370 + H 5.0462853268 16.6001897992 4.3638919197 + H 4.4669866874 17.8966625345 3.8962957461 + O 1.0996807265 16.8949173579 3.1717733691 + H 1.1124607637 16.1545799700 3.8392438843 + H 1.5591794086 16.4551059741 2.4479379920 + O 17.1243874047 10.2666740775 15.9794454116 + H 17.2586373477 10.3151070519 14.9832729972 + H 16.6074258493 9.4847809563 16.1144683572 + O 18.1158667531 7.7545078913 2.8252577641 + H 18.0163539754 8.0392334334 3.7368045705 + H 18.7754133850 7.1145037284 3.0221188430 + O 13.7143435419 13.2819666639 18.5177213648 + H 13.7466431428 13.7635235235 19.3804394704 + H 13.5362636549 12.3529685756 18.8104773025 + O 5.4661553652 15.9548641157 8.4238597065 + H 5.1668636723 15.6977577625 9.3481587129 + H 5.1096686952 16.9166927281 8.3311843051 + O 10.9242543710 5.8888576749 13.7624015692 + H 10.4069767639 6.3076681190 14.4688015971 + H 10.8915160633 6.5222449740 13.0498661412 + O 8.8927942590 0.3123407572 6.1714359824 + H 8.2178260510 0.3675258455 5.5085705289 + H 9.7855390746 0.2231355950 5.6229728869 + O 5.5242315990 10.0967601626 13.1374498461 + H 5.4771910645 10.0825281857 14.1029644942 + H 5.9870948024 10.9428659971 13.0014687155 + O 11.9685699357 18.1829990100 2.8715893181 + H 11.7881935095 17.2654337209 3.0571380227 + H 12.6214519438 18.1776899651 2.1520831197 + O 11.3518350651 15.3310821486 18.6756724501 + H 11.8248541555 14.5536335777 18.3771314250 + H 10.5764571844 15.4483594739 18.1423541348 + O 7.4500053053 15.1005670055 2.0906160228 + H 8.3848944435 15.0376284655 2.2714186184 + H 7.0116492085 15.1422237647 2.9280319948 + O 16.0893138875 7.5540319598 9.3976879634 + H 15.3115583979 7.9385830547 9.8087303014 + H 16.7098169014 7.5067919722 10.1296056484 + O 7.3221381496 12.1530901391 2.1078821842 + H 6.8676137926 12.6862329424 2.7936560513 + H 6.6182475723 11.5134155598 1.8814765896 + O 1.0081350168 12.1734481965 8.2989212541 + H 1.2645436714 13.0920358101 8.5663425072 + H 1.7597993733 11.6772588128 8.6647896045 + O 3.5625938123 2.0629956131 11.6836199149 + H 4.4213096662 1.5964677700 11.7675657500 + H 2.8852467890 1.3561707401 11.6382143906 + O 3.1102656614 9.7848473129 15.8157290595 + H 2.5600766324 10.4090052698 16.3393419659 + H 3.4584998438 9.1405371973 16.5019516239 + O 12.8609237113 11.9904743881 3.5524678994 + H 12.0862355965 12.3395918774 4.0905010276 + H 13.1969078937 12.7272399991 3.0557082321 + O 17.0800362078 5.1186530297 3.4101960188 + H 17.1587464930 4.1615290190 3.7138871758 + H 16.2003590438 5.4382113520 3.7400199070 + O 5.1062567119 2.5869625608 17.5178145503 + H 5.4642039674 3.2557052600 18.1405017821 + H 4.3652019703 2.9977412736 17.0992298252 + O 4.9292789129 4.5173677092 3.1598984131 + H 4.4863719280 5.1783307179 3.7673182430 + H 4.1255972244 4.1232635183 2.7668405653 + O 11.6969387819 5.9465476009 2.0233803188 + H 11.9237379805 5.2259522052 1.4332642457 + H 10.8174173257 5.6274078464 2.3313302154 + O 12.4334190286 7.9728172837 15.7269980248 + H 11.4571868801 7.6840860843 15.8106917077 + H 12.8564624651 7.2783240543 16.2991891990 + O 2.0114643646 12.2604500170 17.0645915297 + H 1.5353424441 13.0844731530 16.8712927725 + H 2.9498006980 12.5695645652 17.1290174611 + O 6.2605383325 9.1967399996 4.3147991428 + H 6.1984365953 10.0171327721 4.8702745172 + H 6.3897199914 8.5056520432 4.9340186759 + O 12.5188901060 1.7605645377 16.7763893717 + H 12.7605997452 2.1210159555 15.9073261548 + H 11.7572221509 1.1771267080 16.5692940513 + O 15.7643902108 18.7718740497 1.0516632566 + H 16.1321348764 18.0396760981 0.5398117537 + H 15.5649904740 19.4976707266 0.3841605848 + O 7.7472552560 12.1190323807 5.4716904177 + H 8.6701788735 12.3905260863 5.6401889978 + H 7.8971300400 11.1779295577 5.6034419335 + O 9.3163514727 4.8394541531 17.6650769350 + H 9.8810318603 4.3538174585 18.2564223295 + H 8.9188620576 4.1725185350 17.1118939414 + O 11.3303489958 2.7325150454 3.9126530536 + H 11.1239837704 2.0390384235 4.5699700626 + H 11.7077142829 3.3835542321 4.5027375495 + O 18.6702144175 16.2466155990 6.9304839282 + H 17.9072958480 16.7818456826 6.5922968994 + H 19.0027350612 15.6315147057 6.2276110082 + O 14.6575582329 1.4868597591 18.3367065452 + H 15.2842821281 1.9620862492 17.6809754418 + H 13.8736434062 1.3859526357 17.7289490698 + O 16.4627662112 17.5721011246 5.6539154039 + H 15.6014465447 17.8201123220 6.0340874619 + H 16.5246143525 18.1517824218 4.8564247419 + O 8.0265992218 17.1913388701 10.5744918623 + H 7.9231995724 17.9051282707 9.8938259765 + H 8.7538407974 16.6777524643 10.2331001374 + O 17.8222005777 9.3955377265 10.8721802251 + H 18.7827917347 9.3911624194 10.6002247523 + H 17.4626853854 10.1007939241 10.3721804742 + O 13.9976426829 4.3662960417 0.4937706058 + H 14.9985570985 4.5494951101 0.5530577563 + H 13.9811711985 3.3966695015 0.2637015974 + O 3.1195208004 9.4520946982 5.0225789499 + H 3.2933258223 10.3710009835 5.3094196755 + H 2.3493952953 9.4058067083 4.4408272680 + O 8.4615431136 2.9994716607 7.0942880703 + H 7.7602347048 2.7364193505 7.7728582526 + H 7.9856289787 2.8503467476 6.2614092091 + O 11.1623228488 3.3137123345 0.4791111845 + H 11.6622697836 2.8372914076 1.1414734624 + H 11.5821228908 3.0139792937 -0.3148790756 + O 2.9447008405 7.8904867280 7.1829335313 + H 2.2478377095 8.0022248959 7.8521695924 + H 2.6753338335 8.3767504554 6.3051067487 + O 7.3367083769 18.4480523376 4.1475865070 + H 7.6193462272 18.8559592687 3.3345724385 + H 6.5627121913 17.7978964710 3.8270768351 + O 14.1603770105 10.7105590455 0.4108995172 + H 14.6594415802 10.1030483893 -0.1334008950 + H 13.4842643680 10.1220879515 0.7226395207 + O 1.2217709454 7.6532668228 12.3757241915 + H 1.3685188377 6.7171399178 12.4838405456 + H 2.0991031487 7.9565551864 12.0626789514 + O 11.7715691079 11.5658384135 16.2036594281 + H 12.0905900908 10.6748172593 16.0207782772 + H 10.8227466932 11.5060195050 16.2423064644 + O 8.1997141479 5.5347183697 7.5020208706 + H 8.3694769738 4.4492602123 7.4200156700 + H 9.0872371738 5.9479524189 7.4503063596 + O 7.7084683098 0.3596364267 14.6151346950 + H 8.4055282868 0.4631334333 13.9396373830 + H 7.6634938521 -0.5897689539 14.8215784284 + O 12.9408569003 4.4862151268 5.5014016815 + H 12.6948107928 5.0693353155 6.2411404727 + H 13.4115281852 3.7715158920 5.9513498268 + O 4.0746092242 6.3907031209 4.9268313285 + H 4.9763200759 6.7072075229 5.2606535486 + H 3.4975334621 6.5966698402 5.6723426352 + O 17.9208537966 2.3429981881 4.2276303289 + H 18.3344613561 2.3755946518 5.0938496390 + H 17.4336146893 1.5622301182 4.1119797335 + O 17.1257480030 6.1701786508 7.1668959331 + H 16.9021031923 5.2545441088 7.3592403186 + H 16.9276321027 6.6598625915 7.9888737387 + O 16.8309228790 14.4298339715 2.5249269250 + H 16.6977712231 13.4678400857 2.3468777282 + H 17.5998750200 14.6681719828 1.9037064640 + O 13.5110920308 7.9426137871 13.1548974979 + H 13.9687184224 8.8422577550 13.2621846374 + H 13.0165345198 7.8943316831 14.0399380561 + O 2.0454733653 14.9752226403 1.5614499282 + H 2.4084667286 15.4282833990 0.7841234320 + H 2.6100785910 14.2015563127 1.6145684579 + O 16.3798580810 2.5366358995 16.3970114378 + H 16.8235147245 3.1717843948 17.0546534863 + H 15.7117893056 3.1034194570 16.0084875798 + O 17.3253574815 10.6960708702 13.2003536765 + H 17.5373077760 10.1765038627 12.3740290397 + H 17.8086128950 11.5610843082 13.1216493045 + O 10.0267259761 0.6631857765 12.1536920627 + H 9.9877563537 1.6369989312 12.0491200304 + H 9.5696040896 0.2983072471 11.4038990759 + O 2.4664222619 6.8377029735 2.4600734169 + H 3.1973096147 6.6554798276 3.0818083177 + H 2.6856258766 7.6801223947 2.0691087777 + O 8.4836751186 9.5176126303 6.5019345798 + H 8.4865646239 8.8078297206 5.8707415859 + H 9.4118338309 9.6310138099 6.7307571063 + O 2.9613966392 15.3444022576 7.0420180816 + H 3.7300763506 15.0316024317 7.5239351468 + H 3.1151183166 16.2791157682 6.9245091032 + O 15.6974324417 8.1426954498 0.7881082429 + H 14.8285005807 8.2002719665 1.1924508955 + H 16.2852110767 8.7247226179 1.2872079937 + O 3.2331765852 3.2108919462 5.4339320524 + H 2.8938699400 3.3308402339 6.3053960989 + H 2.9446056741 4.0247518329 4.9839001654 + O 6.8868116682 12.9613955522 18.4291407329 + H 7.4275922555 13.7732940203 18.4220054718 + H 6.9566419266 12.7266169600 19.4350010411 + O 2.6058829732 0.6149418216 18.3567859086 + H 2.4424168427 0.2688901110 19.2409388354 + H 2.4259067822 1.5766917903 18.4762945070 + O 15.9361642545 5.0163960603 15.1730684984 + H 16.4536115047 5.6669970481 15.6660663286 + H 15.0450106457 5.2347660181 15.3483875436 + O 0.2926554379 9.9999503575 17.7291445376 + H -0.2202398156 9.9944912835 16.8905027728 + H 0.6770716453 10.8876752145 17.7272044457 + O 11.1012595816 6.1740580092 7.4456002069 + H 12.0352290480 6.1360834595 7.8178431934 + H 11.1582150657 6.6632624274 6.5955829570 + O 11.1075612771 15.9217843156 14.7418401111 + H 11.6154286439 15.0547783931 14.9261326921 + H 11.2956206713 16.4315762752 15.5448671985 + O 1.0579562963 14.7186957792 4.9705450694 + H 0.7023497581 13.8191856477 4.7104485073 + H 1.8088079439 14.5591395769 5.5473100070 + O 9.0868535998 12.1011340867 16.5529415537 + H 8.9070569305 12.6892394276 15.8187871616 + H 8.4662509472 12.3635253306 17.2484841250 + O 18.2314060751 10.0137518679 1.2902548300 + H 18.0658145635 10.5990869522 0.5595981245 + H 17.5433040181 10.3101255418 1.9042802715 + O 4.6438921994 12.9857035770 17.1281023098 + H 5.5371040189 13.1589804759 17.5533914926 + H 4.5888989564 13.4108663670 16.2611831037 + O 4.4991603474 14.0771987197 14.5997382657 + H 3.8687191410 14.2193622503 13.8877891044 + H 4.5759243731 14.9514222193 14.9590162246 + O 10.3341963752 0.2327965408 0.3613996693 + H 9.6791281861 -0.4615064553 0.5711034533 + H 9.8872113552 1.0395846771 0.6403075005 + O 1.4804614330 9.8224633056 2.8200388489 + H 0.7636277778 10.0687966423 2.1671001448 + H 2.1980546803 9.5840634636 2.2436125229 + O 10.6908488062 12.2674883199 5.4994497978 + H 10.8022676306 12.8835421545 6.2192393484 + H 10.8099852014 11.4159242218 5.9695604874 + O 0.4698841536 2.7399258788 6.8075684973 + H 0.4543559360 2.0731892735 7.4928569034 + H -0.0178164689 3.5147357878 7.1306464453 + O 12.8527503788 5.2583152185 17.0507022001 + H 13.3161086752 4.9906645276 17.9316896301 + H 12.2231513427 5.9101926078 17.4039950961 + O 16.5378356227 -0.0587012103 14.3531768526 + H 16.3417058755 0.5940821164 13.6883581363 + H 16.4839419403 0.5359494745 15.1047717048 + O 17.6312794042 6.8730107170 16.6073094759 + H 18.4035635064 7.4280887043 16.5390573434 + H 17.3377583956 7.0784114188 17.4951432591 + O 1.9418588903 18.4417887016 11.2745527271 + H 2.5546780515 17.9348045557 11.8338195967 + H 1.6964255646 17.8805778054 10.5439293894 + O 0.5588688156 8.6580015972 15.0850548422 + H 1.3994362055 8.9027751268 15.3922964703 + H 0.7153284746 8.2475148063 14.2314442399 + O 18.8437168028 7.6639369007 5.8129062735 + H 18.1643503360 7.1298289598 6.2889724942 + H 19.4629480652 7.0414106121 5.4419394417 + O 11.2002404866 2.8912316759 7.8124189100 + H 11.1094525956 3.7398901052 7.3365143598 + H 10.2763776411 2.6793900370 7.8966470382 + O 11.7952114829 17.6986825208 12.4623370317 + H 11.1036782129 18.4252164247 12.3362461044 + H 11.6205491615 17.3728345998 13.3634022977 + O 8.1759241308 2.8208362217 11.3274402974 + H 8.0432950304 3.5070241749 12.0707975813 + H 8.7334522552 3.4194791161 10.7158671235 + O 18.7343040479 10.3322273980 6.3818079009 + H 19.3253086615 10.4399868819 7.1100502000 + H 18.8904803534 9.4557106088 5.9089543955 + O 17.2820289735 12.0648773516 8.5737861333 + H 18.2451134001 12.1112398737 8.5952560170 + H 17.1217577189 11.7763176166 7.6553349797 + O 14.5638557483 1.8367955639 6.1828910382 + H 14.6535569294 1.5073674859 5.2808905455 + H 14.2039120096 1.0945942026 6.7214143791 + O 17.1894438822 12.1478774375 17.9042118701 + H 16.3220634648 12.4435625573 18.2809866322 + H 17.0140816406 11.3590878298 17.3161853545 + O 12.7752762297 8.5350707768 1.6112917568 + H 12.8452003676 8.6727868454 2.5546143595 + H 12.2767836094 7.7038472049 1.5507424499 + O 18.9255060626 4.3008205590 9.1131235206 + H 19.2270376212 3.4551555110 9.4473862895 + H 18.8297854490 4.8573002172 9.9008359151 + O 4.5930476305 16.5909656246 16.6867968972 + H 4.7388135714 16.2647210936 17.6272163144 + H 3.6943067415 16.9546364198 16.6294368391 + O 6.7747872475 1.2406843733 0.9840915790 + H 6.7240762664 2.2005022102 0.7935952585 + H 5.8600782792 0.9742518045 0.8007303865 + O 7.5940941054 6.2279844368 1.5458926980 + H 6.8763987659 6.3810121298 2.1575520524 + H 8.2186112971 5.6109450644 1.9702959171 + O 5.8840513272 0.5781370194 11.7861132481 + H 5.9140023958 -0.3896937179 11.6518852135 + H 6.7617074902 0.8704865253 11.5892917708 + O 13.9485930703 14.2006524501 2.2118564482 + H 13.5447404209 15.0247632935 1.9174500000 + H 14.9083510602 14.4040446704 2.1867576063 + O 9.4527372741 4.8282050552 10.0516041437 + H 8.8524193961 5.1498722291 9.3453971489 + H 10.2940522703 4.8515536251 9.5796746578 + O 6.3326601255 6.9589671378 6.0536788272 + H 7.1768448150 6.3806803095 6.1171324039 + H 6.1777865904 7.1660977842 6.9732523804 + O 3.6289736680 0.1715452651 5.3905285099 + H 3.4808945746 1.1326816523 5.4477606768 + H 2.7208653633 -0.1936451746 5.4612827359 + O 3.5536797541 17.1288214451 13.3341533494 + H 3.6973876396 17.8303652415 14.0532488275 + H 4.4629597385 17.1141648488 12.9837670570 + O 12.2174783736 2.6740618495 10.3937789797 + H 11.6003121933 2.8202312385 9.5853412114 + H 11.8108893391 2.8137288602 11.2373278575 + O 18.9419335399 15.7686142104 13.2395513243 + H 19.2455393813 16.4639392706 13.8439435776 + H 18.5437898549 16.3541421920 12.5244610475 + O 6.6130823950 2.4685747358 9.1790425314 + H 6.9775396586 2.6611058793 10.0650445940 + H 5.6652909356 2.3762458188 8.9938425706 + O 13.6859615185 15.0815152558 16.7375479741 + H 13.6419563568 14.2824849152 17.4187676688 + H 14.0100224098 14.6360566002 15.9528890267 + O 10.8491583024 16.0942533391 4.2159285628 + H 10.0311523774 16.4343252769 4.6131677217 + H 10.4884426887 15.3230953398 3.7906617998 + O 10.2280928129 15.7294067920 9.5337786598 + H 10.8425532703 15.3097409429 8.9099702646 + H 10.5140231131 15.2472915444 10.3141465072 + O 0.7992591087 16.6620342654 9.3789700968 + H 0.4266704534 16.4755945330 8.5079553467 + H 0.0783880645 16.5518992223 10.0025524024 + O 16.2428741342 14.5708229019 5.4034694942 + H 16.5433504167 14.5876038694 4.4866101100 + H 16.2929764004 15.5131002381 5.6446278988 + O 0.4373697604 4.4003135363 12.0982076063 + H 1.0927915225 4.5352234637 11.3958559962 + H 0.2283307945 3.4619578359 12.2310423598 + O 6.7642119366 7.2836153538 17.9714583822 + H 7.3324245278 6.9326213522 18.6764780762 + H 7.2774164676 8.0799368661 17.7926605555 + O 6.3135240179 3.8924247634 0.5431465762 + H 6.9516705686 4.5999122446 0.6352767047 + H 5.7715775253 3.9304441643 1.3225794433 + O 15.6813928142 3.7593651441 7.9282212163 + H 15.4814769561 3.0786036543 7.2677524529 + H 15.3910255145 3.3071834579 8.7843223269 + O 11.6733401430 13.4827989019 11.2761352172 + H 11.4511978976 13.6574897861 12.2073829657 + H 12.2722030860 12.7145095487 11.4272528095 + O 17.8848653109 13.3799829317 12.5774165361 + H 17.0301834295 13.6362772403 12.2425289490 + H 18.2020973846 14.1328874590 13.0814816215 + O 13.6990261995 13.5257156287 6.1131990873 + H 13.4604869426 13.1110383862 5.2717156659 + H 14.4187048733 14.1588216356 5.8788415382 + O 6.0083025506 13.5611119019 4.2666860418 + H 6.2228887479 14.3521828244 4.7855351444 + H 6.6704113081 12.8742232296 4.7294129443 + O 2.3905305492 9.9687189347 10.5142470588 + H 2.1828574292 10.9270573067 10.6247111616 + H 3.1830413385 9.7354581126 11.0147331041 + O 2.4213854809 5.4160738706 10.9835716525 + H 2.9081074457 4.8722601021 11.6271565598 + H 2.8722244704 5.2642076052 10.1226765465 + O 1.7334292593 15.0591992383 17.5066110139 + H 2.6512994094 14.9504328998 17.2181672762 + H 1.3865225790 15.8059534014 16.9861281540 + O 17.8386556440 18.5496876916 3.2345059753 + H 18.6166569707 17.8855311976 3.0368040098 + H 17.3937929318 18.5802530973 2.3679640968 + O 12.9682535230 1.3768940687 1.6947801161 + H 13.7042169932 1.0817530681 1.1598430647 + H 12.2439175383 0.7951481134 1.4443787578 + O 13.1550178788 16.8438610424 1.0129456942 + H 12.3803471994 16.6380948178 0.4902205419 + H 13.9364500957 16.6699494834 0.4623778209 + O 17.4477913399 17.2027881903 11.2890702787 + H 16.5000932797 17.1000603938 11.3788429898 + H 17.5348738557 18.1578546863 11.2747875506 + O 4.4710060744 18.5745304087 7.9049531728 + H 4.1235242703 18.8447729621 7.0115548870 + H 4.0832140228 19.1672977168 8.5569079336 + O 12.0129766938 17.2680885992 6.6565557449 + H 12.2317376054 16.6318427373 5.9726246769 + H 11.0954647985 17.0012707750 6.8878340221 + O 8.5060903924 0.4493520586 8.8709912162 + H 7.7590435489 1.0711515017 8.7915332384 + H 8.8794789437 0.5575168605 7.9843782200 + O 13.8210484036 6.0708449586 8.1082367376 + H 14.2201565370 5.1601942978 8.1432635843 + H 14.1080443004 6.4076847270 8.9543165662 + O 18.9554658852 7.5884664715 0.2889331294 + H 18.4528661133 7.8808770415 1.0598885151 + H 19.4608211721 8.2997152647 -0.0402551567 + O 13.6242869392 0.2168681657 11.1859269926 + H 12.8973813271 0.6941953248 10.7729348690 + H 13.1176774306 -0.3646897015 11.8170511778 + O 1.5876078975 17.7096872707 16.6076803693 + H 1.0482000838 18.1312546205 15.9309674641 + H 1.9479518156 18.4671463973 17.2176006199 + O 3.8342672721 8.3371167636 12.0217250418 + H 4.2190743129 7.7618382664 11.3355427118 + H 4.6798217293 8.8740641346 12.2841705995 + O 3.9374098053 13.1813826247 2.2376728763 + H 4.7012310279 13.4732738797 2.7903923325 + H 4.1746688067 12.2434231479 2.1436669012 + O 15.8551283155 2.7149461068 12.8453087015 + H 15.4991614245 2.2434525713 12.0606793369 + H 15.3426272919 3.5121144293 12.9348141488 + O 0.3032276845 18.4548898275 14.2383001875 + H -0.6194809852 18.6675466304 14.1584464233 + H 0.6665716786 19.1644633619 13.7288382637 + O 2.2688316310 3.2796271306 17.7887095517 + H 2.1114241815 4.2047970851 18.1824442293 + H 1.7746237503 3.2813344505 16.9516102841 + O 14.8774493006 0.2864860131 3.6836301902 + H 13.9943091657 0.6190704549 3.3989992403 + H 15.2505059292 0.1879894937 2.7864440993 + O 3.7738384665 2.3790231997 9.0697652089 + H 3.8868153226 2.2991368749 10.1791115397 + H 3.5195700163 3.2961875892 8.8678445298 + O 11.2933165851 0.3996846570 5.1086895321 + H 11.7478644306 0.0189391792 4.2234403101 + H 11.7748815599 -0.1432341163 5.7769084832 + O 6.2965434809 2.6165076186 5.2214056215 + H 5.4076138691 2.9504364865 5.0867746804 + H 6.3828679749 1.9745164838 4.4873382359 + O 14.5013647651 10.5435562183 13.5377423581 + H 14.1450365063 10.9288312511 12.7188920865 + H 15.4516135814 10.7226108615 13.4259537874 + O 1.0651534213 18.2621514614 5.9340151805 + H 0.5865955112 19.1182057934 5.9446732768 + H 0.3519809592 17.6200793913 6.1232528139 + O 18.5119522656 1.7371809347 12.3171107098 + H 17.6390575360 2.1353803165 12.5384192840 + H 18.2189828942 1.2477036183 11.5276846914 + O 14.6241282728 3.2623395696 10.5335902585 + H 14.6830491180 4.0761741270 11.0604018110 + H 13.7332427830 3.3059908011 10.1333186186 + O 3.8427771542 12.0608382758 5.9757265042 + H 4.6639118411 12.2697084878 6.4379723059 + H 3.8169404963 12.6270925798 5.2151595516 + O 9.0345841808 16.7990030076 6.9689667485 + H 8.8118011704 17.7377764878 6.7564762524 + H 8.8831996639 16.7111790993 7.9226452763 + O 16.3610833798 14.3024571736 10.3425307564 + H 16.4839345771 13.8127536503 9.5106308513 + H 16.4687010424 15.2153587935 10.0788139969 + O 16.2265000992 0.9186566399 10.7599085795 + H 15.2592917462 0.6800827340 10.8677916459 + H 16.1463291762 1.7056198642 10.2181821261 + O 2.3217792058 14.1775255861 9.9551761934 + H 2.1727858967 14.5164471654 10.9258688527 + H 1.8142077218 14.8734084343 9.5169626410 + O 12.7736179945 3.6118785187 14.7804377103 + H 13.1502044179 4.0446983177 14.0210624267 + H 12.5820840902 4.3248237114 15.4317869410 + O 7.6935916792 4.5501065026 13.4985602014 + H 8.3445362187 5.1949579806 13.7467725509 + H 7.5648220775 3.9406599906 14.2494458586 + O 1.0531003034 1.7838905575 9.5030193669 + H 1.9492515590 2.0968412770 9.3809805981 + H 1.1902173738 0.8176978745 9.6536673802 + O 2.5420595880 4.8723609077 8.2656953342 + H 1.5509075100 4.7286770701 8.4889717920 + H 2.6573508484 5.7967583032 8.0154521973 + O 12.0262428347 13.4786201962 14.2168955397 + H 12.1423516369 12.8748212895 15.0064426073 + H 12.9294285108 13.6256029689 13.8964418289 + O 8.1779557799 9.4311289485 16.4461286679 + H 7.2160612417 9.4893156803 16.2321625603 + H 8.4753814218 10.3586279704 16.3733069374 + O 16.2256444183 10.5504086069 5.0109702903 + H 17.0643777805 10.7386369094 5.3880162935 + H 16.2040536297 9.5825379033 5.0561705073 + O 8.8711663582 14.2575845939 14.2884505804 + H 7.9941356167 14.6603039390 14.3026523191 + H 9.4542218111 15.0201439140 14.5008803496 + O 5.1630163162 14.4650740862 10.9108366553 + H 5.8280161926 13.7761755706 11.0466913783 + H 4.3505667172 14.0174351307 10.6445586844 + O 4.4740022491 0.3147461523 14.8769435333 + H 4.6661302467 0.5884909425 15.7728714530 + H 5.3209217474 0.0527567066 14.4855747348 + O 15.6015141943 16.1642846324 18.7943147762 + H 16.4382586072 15.7097810481 18.8470183334 + H 15.3049467552 16.0303626409 17.8445531105 + O 14.6210382712 5.3804986730 12.4054465904 + H 15.5269466585 5.7684948409 12.2941923438 + H 14.1596235507 6.1133417776 12.8473425329 + O 10.4950834631 3.0988398617 13.1479808663 + H 11.3276080660 3.1479876161 13.6789108103 + H 10.2137223169 4.0133445233 13.2628468837 + 632 + i = 29, time = 29.000, E = -3625.9932302135 + O 11.6543173518 10.9709488541 9.8494340084 + C 12.9075928929 10.3564409430 10.0539884970 + H 13.1706560684 10.5028096691 11.1160670322 + C 10.7409978777 10.0399276600 10.4837884656 + H 10.7910593081 10.1546880297 11.5768076227 + H 10.6425398740 8.3668035621 9.1827085724 + C 11.1744180821 8.6553961019 10.0955659002 + O 10.9209156335 7.6653906707 11.1325274269 + H 9.9873676483 7.4713716718 10.9681837392 + C 7.2784482710 10.3671623754 9.4940656005 + N 7.7031357270 11.6484074691 9.3414156579 + C 8.9901879891 11.6705631246 9.6454842762 + H 9.6683002952 12.5446181922 9.7383432772 + N 9.4067757457 10.3701080462 9.9730966404 + N 5.8641923425 8.4230803061 9.4383905840 + C 6.9766680609 7.7464168515 9.9188694242 + H 6.9406647962 6.6343773041 10.0523235988 + N 8.2272416511 8.1876871013 10.1139741520 + C 8.3176403712 9.5448140684 9.8669315668 + C 6.0225743111 9.7391040021 9.3270319006 + N 4.9703427753 10.5440346421 8.9273547793 + H 4.2151385849 10.0013750249 8.5828905365 + H 5.0956001285 11.4442752044 8.5019062215 + H 12.7957953012 8.5377599640 8.7801879611 + C 12.6862890607 8.8212695950 9.8137653894 + O 13.5735347833 7.9697476296 10.6369148826 + H 13.4423953199 8.0692149701 11.5957157248 + C 13.9477963165 11.0236090894 9.0830726863 + H 14.9975260091 10.7695664807 9.3654822230 + H 14.0034996227 12.1039486516 9.3019186941 + O 13.8293600288 10.6078861450 7.7142241016 + H 13.6403215061 11.4646032208 7.2525868693 + O 15.6237363240 16.5892211482 15.2193959217 + H 14.7012914859 16.6782593754 15.5149969947 + H 15.8306800622 17.3884737771 14.7340109728 + O 2.3780558196 14.7881329002 12.4512268897 + H 2.7784101669 15.6575633966 12.5935598049 + H 1.4579198045 15.0169344883 12.7491661635 + O 9.3986500971 4.6745173395 3.2288231359 + H 9.9859001147 3.9206578443 3.4955133200 + H 8.5400374080 4.4451188777 3.5779578391 + O 15.5157921388 13.8356495637 14.5973965448 + H 15.9597930170 13.3688018004 15.3282540789 + H 15.8457634188 14.7306465267 14.6636427352 + O 0.7657447742 12.0510885805 4.5788912630 + H 0.6305807848 11.3932557727 5.2652156817 + H 1.1942360057 11.5679518912 3.8476940980 + O 0.7842719862 5.5091793638 4.3876607160 + H -0.1459838968 5.3114979510 4.5077471711 + H 1.1258133859 4.8001976885 3.8331366237 + O 6.7309078098 16.4609285377 15.0158009557 + H 6.5093815847 16.5741391096 14.0754056584 + H 5.9526303173 16.6140744639 15.5708912939 + O 17.9187005383 4.2778335997 17.7846268105 + H 17.5456442513 4.6615905221 18.6162785550 + H 17.7842557506 5.0833767364 17.2265544621 + O 1.7437506374 5.4371879071 0.1903961174 + H 0.9177785875 5.9256587639 0.1227826389 + H 2.0593624824 5.9409447310 1.0105332128 + O 17.3355459821 6.3344694294 12.0792895053 + H 17.5000865446 6.9154487635 12.8192386156 + H 18.1112265568 5.8054563796 12.1047864289 + O 11.1702736569 7.1191226961 4.7433684049 + H 11.5080785801 6.2366157010 4.5013492681 + H 11.8898643521 7.7365001519 4.5528740178 + O 2.9918242228 9.6980157381 0.3850598945 + H 3.4803750921 9.0287787633 -0.2389320931 + H 2.5895570065 10.3791147179 -0.1726226667 + O 18.8244728082 1.9888105314 0.9519069168 + H 18.1449276839 2.2726047236 1.5580707389 + H 18.6820576197 2.4963069198 0.1560031794 + O 13.9377316430 18.7080653284 7.9378304951 + H 14.2264182999 18.7150959481 8.8835754667 + H 13.2921647903 18.0321982247 7.8868297985 + O 8.7361007374 15.2559807712 17.8734262543 + H 8.5292697559 15.6176521506 16.9908995150 + H 8.3909011058 15.9299922329 18.4457278568 + O 14.4916567663 13.2748220706 12.2100129656 + H 14.9238715494 13.6143180031 11.4004196463 + H 15.1348371306 13.3959943323 12.8919792775 + O 14.1757355289 5.7287518323 3.5602081050 + H 13.6510215126 5.2569117064 4.2079988878 + H 13.7525790815 5.4340848439 2.7013581581 + O 4.8237207474 15.5708493166 0.3881868805 + H 4.7601949799 14.6730263170 0.6984553057 + H 5.2997245409 16.0223348004 1.0862781032 + O 5.6399384236 10.3833252787 16.0642150961 + H 4.6911879076 10.1470099458 15.8859179038 + H 5.5920072483 11.2522995281 16.4555262109 + O 10.1046026454 14.2228506891 2.1957458313 + H 10.1683606521 14.5074258210 1.2728657807 + H 9.4578607887 13.4642334735 2.2305201303 + O 4.3080334163 7.8897265429 17.8932305274 + H 5.4342191571 7.6462869677 17.8476531447 + H 3.8199848000 7.0590695587 17.9893113001 + O 18.4446531289 14.9737059854 0.4629718430 + H 18.3499332694 14.2756981608 -0.1557458053 + H 19.3930209024 14.9422982314 0.6463311548 + O 11.4442057738 9.6490574432 6.9346254406 + H 11.7263084026 9.3041573488 6.0262209268 + H 12.2788845347 10.0332433203 7.2634311125 + O 7.6741699453 3.1241763029 15.9180917874 + H 7.8290724920 2.2611800778 15.5573172338 + H 6.8844081916 2.9604548823 16.4463924597 + O 6.1573697791 16.6435281333 12.2486598930 + H 5.8868818392 15.7614110227 12.0267400146 + H 6.9423576016 16.8340537519 11.6613071887 + O 2.0521029982 3.6269089340 2.7224613052 + H 1.6280407545 3.8495729765 1.9183465103 + H 1.9855724901 2.6489999223 2.7645095958 + O 6.1923520256 15.8658537179 5.6527726825 + H 6.2871777217 15.9095595924 6.6203167377 + H 6.9089991833 16.4255832749 5.4150554537 + O 1.9937984865 0.7621994681 2.1750825976 + H 1.7548719302 0.3409332266 2.9603775251 + H 1.0990706334 1.0232847027 1.8260413087 + O 16.2195452865 11.4050356063 2.3345395742 + H 16.2543816718 11.1085750199 3.2594619153 + H 15.2925405635 11.2899961637 2.1165049444 + O 11.7029200411 13.9532527423 8.1241957977 + H 11.7926832939 13.4643902648 8.9988112166 + H 12.5405190304 13.8877816318 7.7058404458 + O 13.1479292793 9.1671334639 4.5684884360 + H 13.2435199191 10.0881852765 4.2684278439 + H 14.0088108640 8.8586849415 4.9053136780 + O 14.5306599920 16.1912206514 11.7436094942 + H 13.6163797730 16.5624525399 11.6676579889 + H 14.3853328671 15.2484462295 11.9144985946 + O 7.9790799903 17.4518153426 0.5721426672 + H 7.5909219266 18.3304763321 0.6194722437 + H 7.5981528220 16.9056853306 1.2724369753 + O 9.7830070320 7.2388026542 16.0211000986 + H 9.6205280105 6.5190502501 16.6368651648 + H 9.1086208665 7.9605907770 16.0875428546 + O 5.7836704465 13.0735090467 7.7417814665 + H 5.8496549388 14.0649006426 7.7586357964 + H 6.6063695680 12.7054098753 8.2000450636 + O 16.4671898053 5.3010526355 0.9434864063 + H 16.9234990947 5.1426417680 1.8993362090 + H 16.2875089679 6.2592522066 0.9651846511 + O 6.4897097073 12.7141323970 13.4158766856 + H 7.4073776257 13.0409857776 13.4613466003 + H 5.9743067062 13.1889239049 14.0878861172 + O 15.4660255236 7.6549993576 5.1083916113 + H 15.7113822736 7.1667022048 5.8873700454 + H 15.3637575996 7.0103843824 4.4167284116 + O 5.0649626464 10.5373386097 2.0374057280 + H 5.1909845704 9.9825681283 2.8339605214 + H 4.4213855203 10.1169166579 1.4655646966 + O 5.0183449215 17.1641957043 3.5663685600 + H 5.0490627995 16.5994383803 4.3433610229 + H 4.4704299498 17.9043134994 3.8718673839 + O 1.0968871669 16.8911418989 3.1734128059 + H 1.0953521675 16.1485531997 3.8276875217 + H 1.5903452174 16.4624205586 2.4768016729 + O 17.1267783557 10.2593269018 15.9794491404 + H 17.2675802241 10.2963902089 15.0091628519 + H 16.5904224767 9.4838370790 16.1025200966 + O 18.1175750049 7.7517047183 2.8210944374 + H 18.0219902244 8.0641725390 3.7556914538 + H 18.7725947965 7.1196608117 3.0490417765 + O 13.7096593337 13.2777401579 18.5223065348 + H 13.7468867199 13.7411917252 19.3547536246 + H 13.5205766515 12.3432857713 18.7740118169 + O 5.4619332788 15.9656739407 8.4313734328 + H 5.1744127148 15.7009475121 9.3102349858 + H 5.1124493767 16.8852672924 8.3056532062 + O 10.9326310085 5.8889720324 13.7704568334 + H 10.4140287647 6.3085158694 14.4684383926 + H 10.8830186289 6.4970073352 13.0264654324 + O 8.8913821139 0.3089450021 6.1666153662 + H 8.2070261355 0.3547558247 5.5113856771 + H 9.7679311239 0.2303923051 5.6412297279 + O 5.5291198678 10.0979683517 13.1364087531 + H 5.4881583143 10.1094799269 14.0999734459 + H 5.9900547585 10.9351931597 13.0036634815 + O 11.9679302168 18.1899312356 2.8714384878 + H 11.7656270179 17.2542323339 3.0399495985 + H 12.6076526954 18.1811746016 2.1689496396 + O 11.3449540456 15.3279240302 18.6807613012 + H 11.8208604002 14.5425603232 18.3930462552 + H 10.5666132587 15.4430786705 18.1536607439 + O 7.4507805350 15.0941203397 2.0933711840 + H 8.3988492969 15.0157530170 2.2633519993 + H 7.0203286708 15.1488826765 2.9382374434 + O 16.0836781042 7.5580491672 9.3979945560 + H 15.3058320042 7.9033348807 9.8244295649 + H 16.7120712617 7.5347908411 10.1372118624 + O 7.3232780314 12.1555248645 2.1077316706 + H 6.8613912756 12.7025312989 2.7795768332 + H 6.6522209693 11.5115932350 1.8751190596 + O 1.0066958474 12.1734746038 8.3040177556 + H 1.3003750781 13.0956765162 8.5975135829 + H 1.7442273917 11.6412539049 8.6885106116 + O 3.5614818931 2.0591351132 11.6724791150 + H 4.4128724728 1.5765638362 11.7827610956 + H 2.8689749831 1.3494154687 11.6309238932 + O 3.1082710376 9.7852910292 15.8170109502 + H 2.5717849872 10.4178286178 16.3139515445 + H 3.4208523400 9.1318042188 16.4885842894 + O 12.8561150262 11.9858001632 3.5486757321 + H 12.0882512158 12.3566539126 4.1363234495 + H 13.2013919421 12.7143337347 3.0780607498 + O 17.0722455998 5.1162891012 3.4145706674 + H 17.1665289260 4.1824444866 3.6876858531 + H 16.1954160510 5.4338662685 3.7640474882 + O 5.1146937280 2.5894961683 17.5169554158 + H 5.4598666746 3.2762003680 18.1417982903 + H 4.3589068391 2.9811604806 17.1027396255 + O 4.9189124908 4.5161238399 3.1616991325 + H 4.5005997767 5.1536171376 3.7599231644 + H 4.1129658179 4.1015012413 2.7966638376 + O 11.6986829004 5.9518302406 2.0179348484 + H 11.9261618220 5.2368399388 1.4342438949 + H 10.8296149783 5.6254113114 2.3406999800 + O 12.4390667344 7.9749238079 15.7252870959 + H 11.5011171250 7.7161051483 15.8151052748 + H 12.8626707597 7.2719003807 16.3113259755 + O 2.0169204086 12.2528624940 17.0677085369 + H 1.5179394465 13.0764446852 16.8925512319 + H 2.9383079573 12.5451671182 17.1222131416 + O 6.2560634965 9.2025155732 4.3156094921 + H 6.1838628826 10.0386032429 4.8827392661 + H 6.3608840510 8.4966269795 4.9578075209 + O 12.5242129728 1.7632191550 16.7702852650 + H 12.7532516741 2.1007681517 15.9186105886 + H 11.7449528714 1.1853167495 16.5974742649 + O 15.7666168107 18.7702672991 1.0502350362 + H 16.1273629950 18.0197611048 0.5395376351 + H 15.5635274079 19.4751764566 0.4022220062 + O 7.7359955091 12.1217341647 5.4735841091 + H 8.6971289629 12.3755045542 5.6505977023 + H 7.8809912243 11.1770266609 5.5785981509 + O 9.3201460409 4.8391001333 17.6631107352 + H 9.8847363122 4.3609503242 18.2663305833 + H 8.9096542284 4.1775226690 17.1033961679 + O 11.3282205509 2.7337607957 3.9158804571 + H 11.1564789273 2.0186317190 4.5589790253 + H 11.7357680580 3.3805068019 4.4880630679 + O 18.6714702971 16.2537124832 6.9251462193 + H 17.9029659484 16.7580616923 6.6056787305 + H 18.9907342312 15.6169716996 6.2459360672 + O 14.6568310535 1.4955707421 18.3403377454 + H 15.2731689067 1.9268805183 17.6791039882 + H 13.8984110043 1.3792819147 17.7204016633 + O 16.4576116640 17.5687859593 5.6562417454 + H 15.5829922642 17.8021100887 6.0184581799 + H 16.5165955954 18.1306224087 4.8872601959 + O 8.0220339578 17.1944427973 10.5725533238 + H 7.9260712954 17.8802104811 9.9117294178 + H 8.7534087670 16.6541630688 10.2524798543 + O 17.8278562870 9.3886639235 10.8708317428 + H 18.8028467064 9.3984449461 10.6181316906 + H 17.4753026510 10.0887772735 10.3656588391 + O 13.9977809844 4.3721729876 0.4956809682 + H 14.9760825542 4.5513831602 0.5234150622 + H 13.9903555119 3.3846201612 0.2592896488 + O 3.1245943949 9.4558937894 5.0200695594 + H 3.2735660549 10.3493261820 5.3351646452 + H 2.3643182334 9.4477972883 4.4185580119 + O 8.4583205974 3.0032461496 7.0997636413 + H 7.7345372744 2.7465183557 7.7578543327 + H 7.9800184991 2.8694972729 6.2610710303 + O 11.1610586366 3.3106429560 0.4848457976 + H 11.7000046762 2.8385025390 1.1610078563 + H 11.6148724269 3.0003011509 -0.3098715367 + O 2.9490642116 7.8931731616 7.1739635421 + H 2.2296764504 7.9972657979 7.8345826655 + H 2.7235193696 8.3739324301 6.3213182530 + O 7.3360150607 18.4542367083 4.1469878670 + H 7.6277950835 18.8626236140 3.3268210361 + H 6.5780509239 17.8246596088 3.8120055440 + O 14.1621738162 10.7132924420 0.4046402841 + H 14.6474499012 10.0803701667 -0.1552074265 + H 13.4745139914 10.1200695625 0.7143680396 + O 1.2188694618 7.6507212216 12.3777798321 + H 1.3854589043 6.7084287592 12.4992525836 + H 2.0706187702 7.9124837879 12.0567361111 + O 11.7694632935 11.5673068501 16.2056222066 + H 12.0963619132 10.6699063892 16.0238584946 + H 10.8149203477 11.5096104151 16.2594771055 + O 8.2041361850 5.5361069217 7.5007148616 + H 8.3740554228 4.4611433443 7.4316495345 + H 9.0861723273 5.9620525692 7.4326440919 + O 7.7087813884 0.3564605161 14.6118727021 + H 8.4054636962 0.4874468566 13.9352318280 + H 7.6985932733 -0.5953644817 14.7910802780 + O 12.9406982699 4.4821296888 5.5007457369 + H 12.6777588554 5.0632327930 6.2599381181 + H 13.3963524568 3.7597237364 5.9556508947 + O 4.0750621851 6.3931828401 4.9298148976 + H 4.9572487956 6.6934414327 5.2703093213 + H 3.4750925744 6.5898310587 5.6683209998 + O 17.9163590058 2.3423835674 4.2288907340 + H 18.3186851866 2.3484373078 5.1148929223 + H 17.4599144535 1.5287050432 4.1036955580 + O 17.1223677651 6.1704880686 7.1673191808 + H 16.9109877780 5.2649934912 7.3807488409 + H 16.9064619557 6.6604069985 7.9594168040 + O 16.8256473836 14.4313915399 2.5240294506 + H 16.7213966106 13.4767365392 2.3537285596 + H 17.5499259337 14.6857875193 1.8990535231 + O 13.5131686164 7.9473194599 13.1480047154 + H 13.9690392635 8.8086329174 13.2977450234 + H 13.0392717469 7.8597210974 14.0155282737 + O 2.0443354300 14.9690067662 1.5570847792 + H 2.4199419998 15.4430579624 0.7922952006 + H 2.6187027412 14.1986044931 1.6187996797 + O 16.3859984288 2.5329531970 16.4030615448 + H 16.7891776087 3.1672011262 17.0554935870 + H 15.7207072510 3.1286080969 16.0139102538 + O 17.3183779069 10.6953719866 13.2001713247 + H 17.5805898387 10.1817079250 12.3956846496 + H 17.7752976996 11.5420904420 13.1053667122 + O 10.0205986183 0.6609939806 12.1542911767 + H 9.9767550166 1.6124222982 12.0596344512 + H 9.5721943979 0.3036007278 11.3901638695 + O 2.4678392859 6.8345377648 2.4583360949 + H 3.1900442663 6.6821667546 3.0841839617 + H 2.6638581774 7.6902492347 2.0766660141 + O 8.4788225436 9.5171913760 6.5030623779 + H 8.4623314502 8.8063274939 5.8668145278 + H 9.3986807888 9.5946028972 6.7253016767 + O 2.9588018675 15.3422150255 7.0432838955 + H 3.7191897024 15.0375454481 7.5424173509 + H 3.1398524890 16.2804390249 6.9297240861 + O 15.6994503060 8.1448212639 0.7890798502 + H 14.8295245798 8.2048378548 1.1549944490 + H 16.2737463657 8.7370857722 1.2828514322 + O 3.2264769844 3.2157722130 5.4320137653 + H 2.8775056719 3.3285050668 6.3059768306 + H 2.9352272697 4.0505862551 5.0069052114 + O 6.8858201975 12.9646920662 18.4331649168 + H 7.4356903718 13.7519588007 18.4237361375 + H 6.9759741879 12.7214124451 19.4039155586 + O 2.6075720404 0.6131140717 18.3524681522 + H 2.4748823911 0.2746593608 19.2527456002 + H 2.4337673125 1.5599369674 18.4767012795 + O 15.9278675582 5.0171831126 15.1759741047 + H 16.4427631398 5.6933352641 15.6635754701 + H 15.0180241515 5.2530317362 15.3499054320 + O 0.2977367648 9.9974729847 17.7238930044 + H -0.2246225389 10.0041889554 16.9050149106 + H 0.6806001883 10.8726281236 17.7128417706 + O 11.1067100947 6.1720740117 7.4387137271 + H 12.0153386782 6.1449764678 7.8187780867 + H 11.1801706318 6.6895308617 6.6239225068 + O 11.1105742428 15.9126357316 14.7400351883 + H 11.5982888532 15.0778892183 14.9174649498 + H 11.3128684916 16.4269102931 15.5458954915 + O 1.0534056843 14.7162508357 4.9747362175 + H 0.6897094689 13.8415059660 4.7558917590 + H 1.8187621266 14.5371284673 5.5674768001 + O 9.0915268982 12.1000653822 16.5578486261 + H 8.9186244665 12.6776931670 15.8210433115 + H 8.4730176509 12.3609470992 17.2250002335 + O 18.2231806011 10.0074157100 1.2934058094 + H 18.0710831962 10.6043710439 0.5794664329 + H 17.5217632882 10.3005634752 1.9222556258 + O 4.6494518753 12.9798119784 17.1260953738 + H 5.5142716679 13.1334155628 17.5633071572 + H 4.5709866909 13.4274173239 16.2473946562 + O 4.4954695368 14.0686389387 14.5993775042 + H 3.8848367198 14.2024150752 13.8724804199 + H 4.5844108843 14.9515914438 14.9443028032 + O 10.3346161765 0.2304790343 0.3568498378 + H 9.6618747809 -0.4532381974 0.5801975249 + H 9.8930092109 1.0588816277 0.6290956359 + O 1.4681253166 9.8272224153 2.8146526993 + H 0.7755907730 10.0715484227 2.1764081271 + H 2.1882458194 9.5993152954 2.2595269696 + O 10.6950475377 12.2684672063 5.5021612938 + H 10.7994101635 12.8942137495 6.2052749536 + H 10.8163906575 11.4420376710 5.9517027241 + O 0.4726252187 2.7392974475 6.8058230269 + H 0.4530243866 2.0738733171 7.5256734431 + H -0.0476668992 3.5111278044 7.1307284167 + O 12.8599551575 5.2572790636 17.0467030878 + H 13.3201563428 5.0183482086 17.9152999034 + H 12.2254168702 5.9248955363 17.3991108424 + O 16.5368621731 -0.0587714678 14.3536559994 + H 16.3503384623 0.5791210408 13.6762373307 + H 16.4836296163 0.5514122521 15.1099683111 + O 17.6312578507 6.8736066270 16.6057088035 + H 18.4125617147 7.4451418168 16.5181704021 + H 17.3238988470 7.0803919021 17.4983628713 + O 1.9438334404 18.4364892665 11.2734544339 + H 2.5741991805 17.9343482060 11.8173539008 + H 1.6836668354 17.8598064566 10.5646073836 + O 0.5517606368 8.6538149522 15.0843157858 + H 1.3956455402 8.9002193432 15.3959769271 + H 0.7222236095 8.2418441823 14.2141469446 + O 18.8421010296 7.6654314525 5.8119977215 + H 18.1694131662 7.1279471819 6.2650737884 + H 19.4402258368 7.0165575028 5.4453038052 + O 11.2001726033 2.8881107769 7.8108199323 + H 11.1281734502 3.7317312891 7.3183850033 + H 10.2833762339 2.6918546231 7.9032701700 + O 11.7920934477 17.6982948460 12.4634722327 + H 11.1241813284 18.4334078328 12.3548747794 + H 11.6264236319 17.3996014469 13.3462222301 + O 8.1789458656 2.8237689249 11.3204900708 + H 8.0358558489 3.4777500239 12.0516558771 + H 8.7299781103 3.4060030623 10.7555237685 + O 18.7348465517 10.3329223357 6.3758233389 + H 19.3233660817 10.4236500510 7.1201633683 + H 18.8721605245 9.4664038171 5.9254204116 + O 17.2819571178 12.0711445471 8.5735210964 + H 18.2312371312 12.1010065706 8.5958466375 + H 17.1336562281 11.7769063262 7.6504627122 + O 14.5626511176 1.8362076366 6.1788395819 + H 14.6457200838 1.5283525281 5.2943675667 + H 14.2230685381 1.1012917911 6.7063636071 + O 17.1864387775 12.1464445321 17.9063739861 + H 16.3136363177 12.4390215082 18.2552444636 + H 17.0056806084 11.3992753451 17.3201572385 + O 12.7721146937 8.5367551647 1.6102150368 + H 12.8628539659 8.6791065312 2.5385001724 + H 12.2413062657 7.7316048983 1.5541215154 + O 18.9219925450 4.2940435155 9.1103198313 + H 19.2456020281 3.4648498886 9.4434708298 + H 18.8257072766 4.8573541608 9.8890523542 + O 4.5923390325 16.5972381589 16.6848448191 + H 4.7259869843 16.2690039404 17.5881065930 + H 3.6968035194 16.9503770650 16.6135264462 + O 6.7748444327 1.2390475342 0.9865837466 + H 6.7228614976 2.1759599238 0.7979296675 + H 5.8585757299 0.9657568682 0.7715832619 + O 7.5913689724 6.2331994639 1.5402555543 + H 6.8544370122 6.3841260520 2.1557284708 + H 8.2019262660 5.5832893800 1.9661787921 + O 5.8909824233 0.5781089743 11.7850156382 + H 5.9189124774 -0.3918989827 11.6770504647 + H 6.7641489422 0.8646387207 11.5673341879 + O 13.9574170940 14.2000925064 2.2058199659 + H 13.5162838243 15.0454867450 1.9349550051 + H 14.8819958555 14.4427001904 2.1855086249 + O 9.4486643394 4.8277156686 10.0614808310 + H 8.8688070531 5.1314557141 9.3394818311 + H 10.2925257398 4.8473563062 9.5903965370 + O 6.3342076086 6.9493734781 6.0609415333 + H 7.1519217723 6.3889115251 6.1081694650 + H 6.1722981773 7.1572997019 6.9804460306 + O 3.6392316193 0.1698123590 5.3852290810 + H 3.4753577884 1.1402544828 5.4352683946 + H 2.7568843073 -0.2184528220 5.4476321304 + O 3.5513605378 17.1323062190 13.3360684249 + H 3.6828316474 17.8079940873 14.0276768168 + H 4.4552162104 17.1127722328 12.9768606958 + O 12.2161306291 2.6724910915 10.3843151279 + H 11.6130529063 2.7673848370 9.6141104195 + H 11.8203137928 2.8327447867 11.2240806338 + O 18.9410545181 15.7691998901 13.2327446161 + H 19.2220278428 16.4630571556 13.8054276174 + H 18.5380905659 16.3596473565 12.5448814286 + O 6.6124324341 2.4616652766 9.1805486297 + H 6.9859776389 2.6689244055 10.0459648381 + H 5.6716563804 2.4084558738 8.9957390891 + O 13.6950074247 15.0806444387 16.7398570677 + H 13.6384297366 14.2986916864 17.3955272819 + H 13.9749352678 14.6101330115 15.9462300682 + O 10.8471650957 16.0997398563 4.2217318958 + H 10.0276501631 16.4289753652 4.6335699062 + H 10.5228745190 15.3361392768 3.7575596930 + O 10.2325143033 15.7296445230 9.5375700909 + H 10.8247679922 15.3102387719 8.9083094433 + H 10.5438997166 15.2522243642 10.3207167396 + O 0.7993553539 16.6641696763 9.3762556447 + H 0.4009660268 16.5126529656 8.5109478961 + H 0.0704277593 16.5537117708 10.0087745791 + O 16.2397352493 14.5641165964 5.4011951526 + H 16.5360998768 14.5719696768 4.4974506331 + H 16.3217173204 15.5193473639 5.6303922741 + O 0.4379983407 4.4010499978 12.0952323284 + H 1.0925752188 4.5245970740 11.4053285174 + H 0.2416423149 3.4893222232 12.2410790385 + O 6.7663040482 7.2859925788 17.9708866292 + H 7.3209906716 6.9258636209 18.7139523995 + H 7.2469503558 8.1101757402 17.7997502698 + O 6.3107903241 3.8891325542 0.5383240641 + H 6.9342540654 4.5956616116 0.6492046571 + H 5.7580866895 3.9378644321 1.3238558962 + O 15.6803415328 3.7595203447 7.9245185625 + H 15.4815395642 3.0670687804 7.2743005059 + H 15.4095240671 3.3316629241 8.7610971318 + O 11.6709639078 13.4767649925 11.2758519755 + H 11.4677228526 13.6589296302 12.2397639235 + H 12.2814275329 12.7061325143 11.4240766067 + O 17.8876311399 13.3747059758 12.5771997385 + H 17.0187740992 13.6494205614 12.2483254165 + H 18.2212106040 14.1352793893 13.0810529996 + O 13.6977514269 13.5296466508 6.1122431022 + H 13.4632925186 13.0964887290 5.2885658850 + H 14.4039246231 14.1510877509 5.8834419175 + O 6.0126251557 13.5636858241 4.2672661384 + H 6.2340459254 14.3490227457 4.7816983524 + H 6.6648851905 12.9072183923 4.7245685627 + O 2.3974491964 9.9675645988 10.5118755499 + H 2.2129606528 10.9365226694 10.6177175032 + H 3.1585679267 9.7528686770 11.0190186525 + O 2.4239700022 5.4149756395 10.9772675425 + H 2.9086378038 4.8672419304 11.6276370566 + H 2.8730027454 5.2513613287 10.1542070232 + O 1.7312866381 15.0621501732 17.5025942122 + H 2.6561294401 14.9446020130 17.2141170527 + H 1.4309468438 15.8095864257 17.0048669860 + O 17.8374293597 18.5535429750 3.2351530409 + H 18.5988649905 17.9264535327 3.0477621364 + H 17.4069721881 18.5881062253 2.3514393930 + O 12.9666140009 1.3751739453 1.6961383237 + H 13.7107853531 1.0704821697 1.1581948594 + H 12.2290045709 0.8091830960 1.4227189841 + O 13.1574594431 16.8413092437 1.0098441434 + H 12.3894173370 16.6381925676 0.4864613485 + H 13.9114648445 16.7053475638 0.4380540733 + O 17.4447254149 17.2065157801 11.2738819825 + H 16.5018272445 17.0989839499 11.3912365956 + H 17.5290292398 18.1742245715 11.2620231683 + O 4.4700838286 18.5653124100 7.9049734531 + H 4.1189112685 18.8478822778 7.0457815088 + H 4.0762450281 19.1605725048 8.5657013158 + O 12.0078076220 17.2696186078 6.6664001466 + H 12.2222616755 16.6382459705 5.9715343068 + H 11.0978647762 17.0184805119 6.8867531152 + O 8.5061694853 0.4509557590 8.8745972899 + H 7.7622134606 1.0672039315 8.8186814623 + H 8.8809124845 0.5320173773 7.9939746946 + O 13.8268896512 6.0641861287 8.1138700014 + H 14.2121588292 5.1777631784 8.1228854512 + H 14.1020868188 6.4031401480 8.9581009320 + O 18.9559739676 7.5854564056 0.2888396045 + H 18.4807757308 7.9264442774 1.0746612672 + H 19.4557247793 8.3032095264 -0.0288109233 + O 13.6222351332 0.2121086544 11.1805594314 + H 12.8857021629 0.7168387578 10.7728494021 + H 13.1305398867 -0.3426231217 11.8194316500 + O 1.5923795882 17.7132280554 16.6168272918 + H 1.0610257460 18.1291681418 15.9353546607 + H 1.9393616599 18.4516576959 17.1991003318 + O 3.8413737901 8.3413441060 12.0277751295 + H 4.2224867157 7.7491340444 11.3374993728 + H 4.6470494966 8.8689608988 12.2903463523 + O 3.9377567898 13.1806249410 2.2350381483 + H 4.6686650444 13.4763683195 2.7913155068 + H 4.1885919183 12.2596997323 2.1357335804 + O 15.8545900474 2.7153010732 12.8511824269 + H 15.5203205334 2.2557821110 12.0194252046 + H 15.3471936344 3.5288202100 12.9375568395 + O 0.3000657235 18.4577731337 14.2388450527 + H -0.6352748639 18.6950042210 14.1505145702 + H 0.6727446192 19.1755379552 13.7289090554 + O 2.2710261811 3.2801095878 17.7901455583 + H 2.1188557529 4.1789449910 18.1890171424 + H 1.7726776451 3.2922754206 16.9513370851 + O 14.8850611013 0.2810061935 3.6879165441 + H 13.9928710191 0.6422069231 3.4009531505 + H 15.2313801351 0.1881380289 2.7940534033 + O 3.7678466249 2.3809783559 9.0785656468 + H 3.8978360182 2.3218663251 10.1818392746 + H 3.5240891710 3.3024903506 8.8481026809 + O 11.2919450754 0.3898878579 5.1025625482 + H 11.7439790379 0.0082011686 4.2412163405 + H 11.7726578677 -0.1366390363 5.7683793057 + O 6.3026665340 2.6200693977 5.2244047272 + H 5.4140866984 2.9631759443 5.0922062934 + H 6.3870971727 1.9686565398 4.4890760923 + O 14.5014618283 10.5483970867 13.5378345444 + H 14.1449064205 10.9139731772 12.6996105155 + H 15.4553012556 10.7168988072 13.4534394976 + O 1.0673270988 18.2651831525 5.9420463831 + H 0.5959460267 19.1430224190 5.9710722168 + H 0.3582292821 17.6400436395 6.1104989755 + O 18.5094942106 1.7425083261 12.3164568908 + H 17.6437892534 2.1265690969 12.5504535089 + H 18.2277599643 1.2679048751 11.5126672965 + O 14.6249389812 3.2628128659 10.5307247467 + H 14.6705303858 4.0779560405 11.0422036752 + H 13.7360323795 3.3056193150 10.1863375908 + O 3.8466884012 12.0602439478 5.9778576877 + H 4.6604587644 12.2794516472 6.4562922087 + H 3.8411591323 12.6294421885 5.2059720106 + O 9.0382838980 16.7999877221 6.9686321227 + H 8.8467153234 17.7270759154 6.7464595423 + H 8.8834999089 16.7042219003 7.9312870889 + O 16.3591091800 14.3096304108 10.3377172020 + H 16.5012346587 13.8017862334 9.5263428829 + H 16.4662625948 15.2305155543 10.0852427960 + O 16.2233675177 0.9181007270 10.7620157684 + H 15.2770907301 0.6772466138 10.8415537097 + H 16.1738467411 1.7179021190 10.2115760850 + O 2.3202202302 14.1812055922 9.9539468602 + H 2.1881336721 14.5322251865 10.8910797962 + H 1.8343013207 14.8783222006 9.5001792359 + O 12.7729509936 3.6103946245 14.7810257941 + H 13.1687261765 4.0474666502 14.0344891577 + H 12.5755888330 4.3052420140 15.4350243159 + O 7.6987120192 4.5387533146 13.4884235478 + H 8.3318053898 5.1975364758 13.7800278565 + H 7.5740187082 3.9594376047 14.2456575214 + O 1.0492050935 1.7787158431 9.4942561814 + H 1.9812799999 2.1001099698 9.3401222191 + H 1.1955078219 0.7978920885 9.6737969036 + O 2.5381620119 4.8724215790 8.2665150944 + H 1.5831015582 4.7462418993 8.4900958406 + H 2.6570091689 5.7917124532 8.0249261008 + O 12.0250613378 13.4745386279 14.2184491634 + H 12.1538657545 12.8926539208 14.9857629938 + H 12.9389046081 13.6405691488 13.9097030683 + O 8.1844759332 9.4269925277 16.4511120258 + H 7.2331961310 9.4939498713 16.2418222480 + H 8.4728662798 10.3672794515 16.3785606004 + O 16.2284312146 10.5476527128 5.0131257168 + H 17.0663476579 10.7466464911 5.3911506880 + H 16.2129456151 9.5532208419 5.0791916482 + O 8.8687712970 14.2530097263 14.2860348773 + H 7.9965146600 14.6618386518 14.2825965536 + H 9.4529103132 15.0111094809 14.4880550304 + O 5.1628386998 14.4726609368 10.9132125303 + H 5.8322782169 13.7729485807 11.0403505136 + H 4.3723106550 14.0186160228 10.6418935775 + O 4.4715143071 0.3168252596 14.8850432885 + H 4.6946503688 0.6011281580 15.7821898238 + H 5.3166025597 0.0534694546 14.4869017117 + O 15.6006373764 16.1711492566 18.7933980568 + H 16.4808137459 15.7342662238 18.8335398887 + H 15.2757451157 16.0264431067 17.8334183074 + O 14.6225353176 5.3819077964 12.4022503110 + H 15.5212714172 5.7886460112 12.2814660629 + H 14.1771505244 6.1150113365 12.8252274877 + O 10.4978348983 3.1025932630 13.1443494400 + H 11.3217321406 3.1755174886 13.6945086559 + H 10.2186036377 4.0135194520 13.2406284030 + 632 + i = 40, time = 40.000, E = -3626.0053009421 + O 11.7030947957 10.9178340516 9.7768616612 + C 12.9618641418 10.3260371088 10.0633466547 + H 13.3355218926 10.4490418763 11.1086813002 + C 10.7800417074 10.1286740544 10.4531396791 + H 10.8148712704 10.3426127510 11.5292629128 + H 10.6802290787 8.3847491192 9.1199224203 + C 11.1746125512 8.6109659019 10.0709072768 + O 10.8981499361 7.7091170800 11.1082345959 + H 9.9126297717 7.5689865834 11.0715252370 + C 7.2583743888 10.3575799798 9.5676345476 + N 7.6729860193 11.6764584729 9.3131323490 + C 8.9573208077 11.6237685050 9.6057116520 + H 9.6245574068 12.5009599161 9.6680541915 + N 9.4105120810 10.4015848087 10.0038713947 + N 5.8874145081 8.3439876889 9.5034304268 + C 6.9414624600 7.7143796623 9.9359588369 + H 6.7313124480 6.6306182022 10.1244660406 + N 8.1849101267 8.1898681827 10.1135294009 + C 8.3093429953 9.4849836375 9.9108147417 + C 6.0123953929 9.7864931610 9.2644317700 + N 4.8918015585 10.5014325434 8.9225143350 + H 4.1124688863 9.9724684740 8.5956267286 + H 5.0138800458 11.4376750786 8.6214726492 + H 13.0169721246 8.6542565773 8.8218288413 + C 12.6829849330 8.8066721962 9.8321444046 + O 13.4809768479 8.0453772395 10.5690932511 + H 13.2210051544 8.0801605588 11.5033926723 + C 13.9906042370 10.9649441551 9.1826250919 + H 14.9406504723 10.4798253538 9.5144212780 + H 13.9562064841 12.0591392504 9.1855638115 + O 13.8015776458 10.6586325779 7.7323848953 + H 13.6115669766 11.4599434279 7.1787359213 + O 15.6250299592 16.5823814650 15.2281032233 + H 14.6918802710 16.3768409588 15.4515865312 + H 15.6863035994 17.4893554223 14.8865294086 + O 2.3792932211 14.7264818599 12.5369381512 + H 2.8308558356 15.4944799961 12.9452285072 + H 1.4510961981 14.9946199170 12.6026344102 + O 9.3539915861 4.6611853007 3.1632596240 + H 9.7635516920 3.8295890404 3.3925359804 + H 8.5885427892 4.7440936578 3.7840533033 + O 15.4680452614 13.8295072361 14.5989205277 + H 15.8577920153 13.5634305298 15.4659570683 + H 15.5872888490 14.7876740839 14.5891996243 + O 0.7694498605 12.0379715182 4.6020569890 + H 0.5276757112 11.4303064402 5.2792086197 + H 0.8587562736 11.4631648016 3.7920522001 + O 0.8040369961 5.4955905065 4.4038636968 + H -0.1037739944 5.1550118821 4.5913687716 + H 1.1960980496 4.7529747658 3.9403123328 + O 6.7452704676 16.4740613203 14.9820946220 + H 6.4780989468 16.5925663187 14.0602385824 + H 5.9784724165 16.7339929213 15.4841759416 + O 17.9488512605 4.3232594600 17.8372527213 + H 17.4505215741 4.6811980848 18.5979098515 + H 18.1557713191 5.0874694653 17.2375621248 + O 1.7797038286 5.3903838012 0.1929761008 + H 1.0019213878 5.9967265119 0.1512544780 + H 2.2657551024 5.6549030970 0.9799232185 + O 17.3114617756 6.3387623724 12.1162138686 + H 17.1906199318 6.8787533781 12.9443985475 + H 18.0711498982 5.7904807139 12.2349964397 + O 11.1799426466 7.1684419829 4.7759967546 + H 11.5352211145 6.3432998868 4.3751252068 + H 11.8449811664 7.8209293270 4.4491671662 + O 3.0082051128 9.7027243283 0.4536414952 + H 3.4939939877 9.0857930012 -0.1824155576 + H 2.7281114049 10.5282483101 -0.0417029300 + O 18.8119069244 1.9655228979 1.0223810379 + H 18.1311035972 2.3710057130 1.6156391102 + H 18.9427251575 2.6038045606 0.2848768888 + O 14.0317653071 18.6803444996 7.9975610004 + H 14.3249814092 18.5600475270 8.9214019424 + H 13.2959925454 18.1049973958 7.8360401825 + O 8.7432106657 15.3165837555 17.8431889422 + H 8.5239051136 15.6017016672 16.9241045094 + H 8.2962152615 15.9721441855 18.3687802920 + O 14.5416993509 13.3619446909 12.1678322482 + H 15.2024491080 13.4385991287 11.4210274136 + H 15.0280968913 13.1776928040 12.9614358767 + O 14.2508513651 5.5769897674 3.5880831196 + H 13.8403383374 5.1121840874 4.3019124857 + H 13.8012896387 5.3691432897 2.7217011535 + O 4.7720902091 15.5885583711 0.3405141743 + H 4.6845779054 14.6802275816 0.6894117871 + H 5.0933454305 16.0779038185 1.1234375100 + O 5.6917971793 10.4142932350 16.1078268024 + H 4.7697476884 10.0836950586 16.0034431020 + H 5.5002673047 11.3490652010 16.3254898181 + O 9.9875791766 14.2821366742 2.2026156864 + H 10.2049517376 14.3813497492 1.2107513989 + H 9.5257205737 13.4005332412 2.3198070292 + O 4.3278042524 7.8812433516 17.9550493788 + H 5.4335846878 7.6578315344 17.8305265747 + H 3.9487953575 6.9699720832 18.0959094568 + O 18.4348660993 14.9376891042 0.4982983539 + H 18.3434386218 13.9936163383 0.2310434314 + H 19.3361971156 15.0090453636 0.8693037201 + O 11.4157027153 9.6513120102 6.9496112302 + H 11.8364914338 9.4586627395 6.0542691808 + H 12.2121571630 9.8156330799 7.4630274534 + O 7.6592992773 3.1280581424 15.8831173225 + H 7.7593648040 2.2414583245 15.5019972041 + H 6.7882568456 3.1193474975 16.3355852640 + O 6.0680845438 16.6732837237 12.2204422435 + H 5.5573661268 15.9101541190 11.9827667583 + H 6.6570768405 16.7658195025 11.3696370100 + O 2.0830914704 3.5630090394 2.6911723268 + H 1.8137303764 3.9027805500 1.8184712879 + H 1.7659755432 2.6358747081 2.8203455302 + O 6.1860769523 15.8838592115 5.6639434111 + H 6.2579334408 15.7202231590 6.5949139099 + H 6.9074425875 16.4735658755 5.4047530774 + O 1.9009254705 0.7833592042 2.2199106216 + H 1.7102943929 0.2032909410 2.9683959509 + H 1.0884289482 1.2497929481 1.8906360154 + O 16.2114209196 11.4041763172 2.3247795248 + H 16.1070655572 11.4096906800 3.2572120726 + H 15.3373256202 11.4365739792 1.8756696535 + O 11.7388539894 13.9168308973 8.0989974628 + H 11.9443853620 13.6116833992 9.0116080584 + H 12.5667031532 14.0333153725 7.6135277543 + O 13.1802352125 9.2777614870 4.5915641190 + H 13.4036372249 10.1325096841 4.1549414639 + H 14.0098233547 8.7842455222 4.7541562074 + O 14.6095581615 16.1825218075 11.7482647161 + H 13.6697287406 16.3596792832 11.4911855837 + H 14.6233150721 15.2317138878 12.0201996652 + O 8.0530534660 17.4551691181 0.5550885475 + H 7.3995327019 18.1496460073 0.3127283331 + H 7.5664810428 16.8356793862 1.1845097469 + O 9.8415273570 7.2197285193 16.0175395803 + H 9.4477830891 6.6239926027 16.6525828741 + H 9.2311802048 7.9738364741 16.0488066296 + O 5.7572621160 13.0567438088 7.7376224417 + H 5.6092815744 13.9977562404 7.9913769904 + H 6.6505922933 12.8281833850 8.0268288842 + O 16.5323935033 5.3166747118 0.9099953903 + H 16.7973704620 5.1548072134 1.9596447738 + H 16.1519075275 6.1994452357 1.0377740930 + O 6.4912839749 12.7608706975 13.3792403284 + H 7.4561307191 12.9968432986 13.4694912289 + H 5.9153410720 13.3529180024 13.9319101379 + O 15.4898516479 7.7385527483 5.0760368150 + H 15.7822343348 7.1384409582 5.8121803557 + H 14.9997119210 7.1284551426 4.4816908533 + O 5.0652282944 10.4943246322 2.0467196201 + H 5.2700094436 9.7728619340 2.7272686493 + H 4.5736445913 10.0625255350 1.3391625272 + O 4.9987286318 17.1237700428 3.5012923344 + H 4.9712311848 16.6165560358 4.3260772529 + H 4.4609385233 17.9133263532 3.7553435945 + O 1.0640107290 16.8548878401 3.2066800356 + H 0.8403165646 16.1216356186 3.8129505111 + H 1.7885413777 16.4855269109 2.6813337794 + O 17.1323427341 10.1725764651 15.9755010333 + H 17.4590248531 10.2266538965 15.0768828260 + H 16.4839576261 9.4290157712 16.0247716341 + O 18.1291128204 7.7139507045 2.8263126940 + H 17.9873625597 8.3606385688 3.5846906920 + H 18.8110432553 7.0435122803 3.0565845549 + O 13.6459580838 13.2279246738 18.5525533560 + H 13.8602591755 13.3983197597 19.4735457118 + H 13.5148009404 12.2562537337 18.5006585465 + O 5.4299209160 16.0582995437 8.4736906116 + H 5.2354307666 15.7795943526 9.3338454779 + H 4.9731880267 16.9035472501 8.2938191078 + O 11.0138038353 5.8905248303 13.8443477330 + H 10.5069042177 6.4605617598 14.4476514946 + H 10.8623553048 6.2595433803 12.9374084780 + O 8.8705092359 0.2751740057 6.1375387482 + H 8.1315151500 0.0598992237 5.5111159766 + H 9.7301282581 0.4271707395 5.5810464399 + O 5.5905266913 10.1225499766 13.1398355965 + H 5.5710365162 10.2033627385 14.1149579867 + H 5.9826723991 10.9505441321 12.8294770650 + O 11.9385838591 18.2486091170 2.8857683778 + H 11.4448378437 17.3761156738 3.0394752483 + H 12.6530158347 18.0402789143 2.2736573518 + O 11.2623006432 15.2861671178 18.7477909308 + H 11.7510948389 14.4788216061 18.4782616112 + H 10.4234992418 15.2358013435 18.2563089725 + O 7.4633025342 15.0515522688 2.1159241128 + H 8.4270793623 14.8563740050 2.2578469801 + H 7.1156020480 15.0385157317 3.0450575056 + O 16.0290922036 7.5991632898 9.4146746770 + H 15.2009843339 7.5659595827 9.8929514612 + H 16.7499124758 7.8354110738 10.0573001359 + O 7.3464245105 12.1889182778 2.0860479900 + H 6.7720490667 12.8429815323 2.5635409416 + H 6.8350639945 11.3716377174 2.0876141079 + O 1.0157495115 12.1754574718 8.3812145438 + H 1.5288186005 12.8925664475 8.9175659520 + H 1.3303508860 11.3086789883 8.7782650714 + O 3.5510863540 2.0049226105 11.5640024868 + H 4.2789367091 1.4671675832 11.9646420865 + H 2.7665387017 1.3855580755 11.5140235868 + O 3.0917287086 9.7754173345 15.8207865514 + H 2.6284669660 10.5578880201 16.1327445114 + H 2.9506677469 9.0715740414 16.4587169497 + O 12.7943917649 11.9383301614 3.5348163136 + H 12.1464810734 12.2857837127 4.2722292207 + H 13.2517230679 12.7041421013 3.1934145264 + O 17.0050687504 5.0764308624 3.4841381189 + H 17.1442194276 4.1421712580 3.6418135097 + H 16.0460234452 5.1645855047 3.7998466411 + O 5.2173980747 2.6292232602 17.4883039839 + H 5.3959968109 3.3518817161 18.1466596085 + H 4.2429659350 2.7349275479 17.3214105726 + O 4.8060584445 4.4822168663 3.1519515873 + H 4.6302221759 5.0860461520 3.8549712655 + H 3.9958134419 3.9277299820 3.1350128557 + O 11.7068173040 6.0058506556 1.9528916921 + H 11.9546102432 5.3022739946 1.3259703580 + H 10.8955745534 5.7233541909 2.4096661449 + O 12.5255676504 8.0029259956 15.7065154833 + H 11.6138658552 7.9223243564 15.8888643489 + H 12.9764046115 7.3180793748 16.2767015242 + O 2.0605811440 12.1501748055 17.1040870684 + H 1.5431462777 12.9950273199 17.1996366744 + H 2.9690941049 12.4592719855 17.2184652219 + O 6.2201471597 9.2713281824 4.3470014491 + H 5.9228884419 10.0702485560 4.8652979696 + H 5.9158065226 8.5169059505 4.9633240722 + O 12.5661247871 1.7708412511 16.7261711228 + H 12.6255889251 2.1097500021 15.8408045053 + H 11.7141246466 1.3267600684 16.8594167720 + O 15.8196627383 18.7410320492 1.0576016565 + H 15.7665718613 17.8445779237 0.5922427065 + H 15.4872277030 19.3064288495 0.3529568310 + O 7.6665112276 12.1271703763 5.5192832861 + H 8.6853874906 12.3344295646 5.5087941937 + H 7.5852331654 11.1538757218 5.4198618903 + O 9.3574345029 4.8521259989 17.6389674072 + H 9.8515858793 4.3522638498 18.3302247526 + H 8.8770282187 4.1580941727 17.1258501584 + O 11.2957090604 2.7598852713 3.9574850961 + H 11.5124157999 1.8745145083 4.3222045366 + H 12.0193717744 3.3207043856 4.3081769954 + O 18.6706684165 16.3308468703 6.8715773657 + H 17.7493391109 16.4262421135 6.6521926164 + H 18.9257920866 15.5271961492 6.3807597652 + O 14.6552569523 1.5939032289 18.3575619852 + H 15.4020403793 1.6914845806 17.7348153046 + H 13.8902019889 1.3029679510 17.8365532571 + O 16.3958758170 17.5176327926 5.7059900211 + H 15.4569785336 17.6429005034 5.9252744600 + H 16.5632981303 17.9174853061 4.8705760589 + O 7.9756943761 17.2125548946 10.5630254220 + H 8.0908842460 17.8475018673 9.8664634596 + H 8.6913109065 16.5402577194 10.3812220647 + O 17.9112962055 9.3249454012 10.8485998601 + H 18.8906306586 9.3604236552 10.9121925134 + H 17.6193721852 9.9867080745 10.1718267099 + O 13.9867382617 4.4130929351 0.4864492389 + H 14.9146451081 4.7319201097 0.5300929669 + H 14.0518289623 3.4146153282 0.2994746456 + O 3.1549087990 9.4977466182 4.9997281994 + H 3.2597584723 10.2846036314 5.5363176429 + H 2.5757453113 9.8239943626 4.2791277229 + O 8.3933008630 3.0494207743 7.1639475790 + H 7.6136661675 2.8508896881 7.7800096122 + H 8.0142152625 3.0116591495 6.2464741196 + O 11.1902591194 3.2493119072 0.5431123019 + H 11.7733004074 3.0487361407 1.3468155934 + H 11.7297729642 3.0240832076 -0.2764841206 + O 3.0027965772 7.8986423082 7.1047126256 + H 2.0597855383 8.0907255520 7.3609010503 + H 3.0818524640 8.5491775102 6.3632209426 + O 7.3276772207 18.5263717477 4.1058762351 + H 7.8022895766 18.9354411013 3.3331758223 + H 6.4381322837 18.1690697787 3.8008809248 + O 14.1546830710 10.7081189018 0.3295032150 + H 14.6505113790 10.0759763179 -0.2665261206 + H 13.3826081055 10.2336967220 0.7236664835 + O 1.1781508786 7.5983818791 12.4164898260 + H 1.2635204340 6.6457170157 12.6638958216 + H 2.0032967214 7.9109994475 12.0858016042 + O 11.7596174437 11.5897470058 16.2185580197 + H 12.0596288662 10.6632483594 16.0537944135 + H 10.8228401088 11.5598393079 16.5469619276 + O 8.2572989607 5.5767970084 7.4889465115 + H 8.4503295164 4.4987371948 7.2417593946 + H 9.1370841186 5.9885172850 7.2982542956 + O 7.7323855325 0.3219798096 14.5676271935 + H 8.3043359114 0.6991448894 13.8660400042 + H 7.9521850813 -0.6263149471 14.5932757553 + O 12.9249024399 4.4216312659 5.5326655627 + H 12.4836090439 4.9828431206 6.2461958686 + H 13.3167356346 3.5866669770 5.8686677081 + O 4.0510782164 6.4153687599 4.9431360492 + H 4.8717207091 6.5178631539 5.4972392024 + H 3.2963431295 6.5644736918 5.5714515674 + O 17.8625411722 2.3195031009 4.2524651931 + H 18.2009846751 2.2330091785 5.1825701373 + H 17.9030629150 1.3794191016 3.8892406058 + O 17.0693288560 6.1780331980 7.1699730064 + H 16.8926447322 5.2948423622 7.5271116982 + H 16.6039812282 6.7259655672 7.7934594461 + O 16.7418517941 14.4411658615 2.5326364534 + H 16.9566930974 13.5073766444 2.4424825690 + H 17.2332408774 14.8495582000 1.8022593663 + O 13.5434482206 7.9953993901 13.1084599504 + H 14.0476509444 8.6644521200 13.5337763372 + H 13.0173695593 7.5687821322 13.7812933109 + O 2.0386122735 14.9131023780 1.4900697665 + H 2.5775565827 15.4330460582 0.8526197010 + H 2.6510424641 14.2308864762 1.8341600639 + O 16.4069565415 2.5015845547 16.4805919931 + H 16.9972494410 3.0557274609 17.0551666498 + H 16.0890783172 3.1837330569 15.8108942917 + O 17.2446840263 10.6868391410 13.2047012810 + H 17.8097927920 10.1162707009 12.6805786974 + H 17.4015521719 11.6114320956 13.0250564184 + O 9.9435749622 0.6145209450 12.1586895438 + H 9.8701205551 1.5511033524 12.3218783342 + H 9.5645437220 0.4204536599 11.2687647997 + O 2.4958110636 6.8095024471 2.4388617718 + H 3.0510677209 6.9149444347 3.2285729631 + H 2.2849007716 7.7316679037 2.1380823876 + O 8.4316059533 9.5116255054 6.5028582850 + H 8.1585904672 8.8361592859 5.8406045631 + H 9.3342829836 9.3001786717 6.7514868761 + O 2.9406756373 15.3233916602 7.0642085673 + H 3.5812844786 15.0057576136 7.7281714333 + H 3.1842153100 16.2723861479 6.9371670935 + O 15.7129366582 8.1461466165 0.7811960590 + H 14.7858195243 8.3108746814 0.9663904812 + H 16.2016929598 8.8258722493 1.2684381848 + O 3.1526814150 3.2720339624 5.4301172902 + H 2.6698239455 3.1880860298 6.2940376294 + H 2.9127975309 4.1672449757 5.1147156275 + O 6.9137618500 13.0034568215 18.4661502411 + H 7.4634176731 13.7837482555 18.3369662471 + H 7.1047300176 12.6279150196 19.3606416807 + O 2.6392134029 0.5731651714 18.3251802912 + H 2.7628028973 0.3518360220 19.2817886510 + H 2.5105452711 1.5323387177 18.2212964601 + O 15.8181002811 5.0457399406 15.2301045031 + H 16.3961787819 5.8063123643 15.5103418215 + H 14.8713779533 5.3927273252 15.3025345939 + O 0.3663775748 9.9697253878 17.6628439072 + H -0.3722589907 9.9628703393 17.0422703328 + H 0.8421381867 10.8036032443 17.5680781189 + O 11.1710869141 6.1507893298 7.3579909661 + H 11.9181824899 6.2414149538 7.9479115578 + H 11.2674178348 6.9022988322 6.7664015157 + O 11.1244494059 15.8450934803 14.7300919700 + H 11.5386283445 14.9670011854 14.6458198340 + H 11.4396127541 16.2945426945 15.5481998387 + O 1.0056168024 14.6986469350 5.0570125621 + H 0.6553286224 13.8214611047 4.9610403013 + H 1.8185777129 14.5563602735 5.6602611237 + O 9.1412334959 12.0845711005 16.5922550651 + H 9.0533552585 12.6560857349 15.8117493434 + H 8.4364907495 12.3394099362 17.1773786139 + O 18.1265092596 9.9548407433 1.3393299789 + H 18.1589097222 10.5876096245 0.5951537355 + H 17.4146400022 10.3560552015 1.9394601846 + O 4.6736846063 12.9010541896 17.0858743666 + H 5.4411448056 13.0805480830 17.6602766927 + H 4.7246044312 13.5139108856 16.2779794901 + O 4.4581867605 13.9975083936 14.5982955724 + H 3.8874376629 13.9148491234 13.8181787226 + H 4.6473846068 14.9539417001 14.7436598855 + O 10.3393879011 0.2222130653 0.3046662825 + H 9.6179872978 -0.3600501401 0.6552637824 + H 10.0567512021 1.1714697098 0.4127766031 + O 1.3506701148 9.8941320250 2.7751613977 + H 0.5654592744 9.9250132531 2.1980549266 + H 2.1154404098 9.9405153150 2.1641108932 + O 10.7240548224 12.2925172620 5.5255283681 + H 10.9226888383 12.9753072044 6.2004080540 + H 10.9392523054 11.5121128273 6.0117020664 + O 0.4855093429 2.7134732883 6.8083689575 + H 0.5683455024 2.2404212396 7.7010444247 + H -0.2131932382 3.3898848282 7.0345946897 + O 12.9366575418 5.2779382997 17.0099322876 + H 13.4387109347 5.0363184094 17.8247382730 + H 12.1355670659 5.8159403409 17.2499461030 + O 16.5305398020 -0.0357830799 14.3651500237 + H 16.2902066001 0.4354091797 13.5436706212 + H 16.5162755496 0.6488772752 15.0917904737 + O 17.6208999900 6.8898753939 16.5958537009 + H 18.3046184252 7.4845453528 16.1610050191 + H 17.4629133364 7.2528625671 17.5153479319 + O 1.9747495011 18.3808797566 11.2525722278 + H 2.6812120600 17.9610406055 11.7868555409 + H 1.5992682018 17.6884769364 10.6859773771 + O 0.4747903476 8.5844777936 15.0580751644 + H 1.3305487028 8.9570490160 15.3934681010 + H 0.7457484743 8.3198649105 14.1268283773 + O 18.8279068360 7.6697277014 5.7998637557 + H 18.1317949870 7.1720526918 6.2394595323 + H 19.4307030798 7.0350310179 5.3440343505 + O 11.1890839116 2.8579150086 7.8085841807 + H 11.3431190878 3.6228311691 7.2256996110 + H 10.2272896522 2.7146055890 7.6828694193 + O 11.7624517514 17.6996780364 12.4744152975 + H 11.2535757493 18.5351174540 12.4392601070 + H 11.6952376773 17.3125997344 13.3406219300 + O 8.1926684324 2.8335545385 11.2487542800 + H 7.9069881944 3.2344981892 12.0524748863 + H 8.8248937519 3.4503034210 10.9060805276 + O 18.7501395646 10.3394573448 6.3144308766 + H 19.2233144456 10.3416950922 7.1918617407 + H 18.7375368334 9.3567399896 6.1792890122 + O 17.2736507653 12.1337071159 8.5690371518 + H 18.2267898082 12.1433245560 8.6595719754 + H 17.0929950748 11.8373982768 7.6588051210 + O 14.5432505382 1.8532747682 6.1447127531 + H 14.7849016086 1.5204287328 5.2805700006 + H 14.3636656362 1.0660704204 6.6543108163 + O 17.1419600899 12.1594061926 17.9463259470 + H 16.2465159237 12.4698280654 18.1038903993 + H 17.0927533981 11.6461492711 17.1540277002 + O 12.7412939310 8.5670284472 1.5863765024 + H 12.9690323419 8.7104970656 2.5110863897 + H 12.0041486192 7.9438092793 1.6629280833 + O 18.9017030903 4.2309465378 9.0766094749 + H 19.2544460621 3.4403165131 9.5228271847 + H 18.6589450867 4.7922144859 9.8355777539 + O 4.5865002628 16.6581068569 16.6456164123 + H 4.5666796869 16.2799543059 17.4981840982 + H 3.6990179465 17.0544871271 16.5299064240 + O 6.7556193144 1.1897304428 1.0123878539 + H 6.8417763091 2.1039462604 0.7944671849 + H 5.9725672655 0.9308824371 0.4636521644 + O 7.5491384490 6.2757079608 1.4804530950 + H 6.7579246460 6.3800049029 2.0877180569 + H 8.1332505249 5.5751046977 1.9018584902 + O 5.9597519870 0.5743680187 11.7637669821 + H 6.0070497158 -0.3770320720 11.9628320933 + H 6.8151851612 0.8678177273 11.3701650907 + O 14.0308001483 14.2384661812 2.1246414318 + H 13.3539886182 14.9799190321 2.2131916191 + H 14.8884053855 14.6081552808 2.2689411030 + O 9.4183122936 4.8349938477 10.1478202620 + H 8.8787937512 5.0422216528 9.3599059848 + H 10.3555740407 4.8100030071 9.8830883032 + O 6.3449414196 6.8683676653 6.1375515652 + H 7.0617571359 6.2374804632 6.3250910558 + H 6.1426853294 7.0742402795 7.0830949961 + O 3.7515567156 0.1537173898 5.3206625655 + H 3.4014912439 1.0748636045 5.1430524941 + H 2.9325577816 -0.3540170814 5.3464357456 + O 3.5302414572 17.1533620506 13.3292904418 + H 3.5237790521 17.7944062906 14.0010605950 + H 4.4251590287 17.1593192750 12.9189181192 + O 12.1992798266 2.6341271660 10.3088027316 + H 11.6306852860 2.4562827901 9.6034103790 + H 11.6485515879 2.9966988344 11.0285358609 + O 18.9210618272 15.8070216605 13.1515112015 + H 19.1626038066 16.4961191197 13.7441002164 + H 18.3265375626 16.1826479151 12.4867389909 + O 6.6227871216 2.3913863180 9.1666887279 + H 6.9573082547 2.7749010541 9.9907796312 + H 5.6832409824 2.6414273170 9.2345064452 + O 13.7908751305 15.0716598630 16.7314232928 + H 13.6462609780 14.3733275327 17.4512517175 + H 13.7511821932 14.5572690758 15.8884320388 + O 10.8407635113 16.1503891801 4.2835752647 + H 9.9871653258 16.2459088776 4.7597954963 + H 10.7132823370 15.5287639010 3.5377372484 + O 10.2804557788 15.7212249668 9.5942005886 + H 10.6204800555 15.3131400452 8.8010640170 + H 10.8341543699 15.4189569073 10.3550324005 + O 0.7858189562 16.6955287103 9.3610040226 + H 0.3695716529 16.8565498423 8.5087353818 + H 0.0187843984 16.5658476122 9.9782542958 + O 16.2005769871 14.5148818136 5.3823043419 + H 16.4114446776 14.3022121896 4.4712167081 + H 16.4974396271 15.4621488989 5.4530578549 + O 0.4130730496 4.4306128281 12.0810786345 + H 1.1911401496 4.4637776890 11.5097263603 + H 0.2512260860 3.5129962342 12.2476199320 + O 6.8208305780 7.3184765003 17.9647033243 + H 6.9384948912 7.0335886393 18.9356898262 + H 7.0992963188 8.2761866079 17.9383299695 + O 6.2721495768 3.8593517330 0.5136974832 + H 6.8379551518 4.6417595506 0.5793731074 + H 5.6242628134 4.0251441789 1.2499914307 + O 15.6777960503 3.7706463349 7.8659838490 + H 15.4335489310 2.9856208450 7.3182647188 + H 15.4781109952 3.6120027682 8.7754218744 + O 11.6424330325 13.4114092784 11.2979602857 + H 11.6173503987 13.6805815533 12.2867076091 + H 12.3779654624 12.7684827345 11.2265279048 + O 17.9193845509 13.3059172586 12.5875225236 + H 17.1612489481 13.7787742296 12.1289157473 + H 18.3850748474 14.0646386597 13.0395180155 + O 13.6695441925 13.5759745184 6.1164433683 + H 13.5855270528 12.9342828547 5.3930700267 + H 14.5443851564 13.9217626717 5.8570338187 + O 6.0441715068 13.6096252216 4.2621456672 + H 6.0442328921 14.4265135876 4.7946521864 + H 6.6945805281 12.9480953044 4.7213873855 + O 2.4360715522 9.9872731930 10.4731961425 + H 2.5392428516 10.9436700520 10.5995948765 + H 2.9957899065 9.5588766854 11.1385222756 + O 2.4880681092 5.3989139674 10.9248880683 + H 2.9679062937 4.9357721645 11.6408333257 + H 2.8425613168 5.1409123152 10.0857064195 + O 1.7267731938 15.0853048464 17.4542147235 + H 2.6558087517 14.8277002210 17.2661070341 + H 1.6932753955 16.0178647368 17.2835136490 + O 17.8161126322 18.6124300089 3.2305239212 + H 18.6290648942 18.1198836459 3.2348135981 + H 17.4708906180 18.7073033395 2.2980626021 + O 12.9485494815 1.3618744905 1.7039352375 + H 13.6578839969 1.0953493772 1.0565334505 + H 12.1238795434 0.9702943684 1.3239536788 + O 13.1758999545 16.8246038989 0.9640013149 + H 12.4305870550 16.4853336120 0.4469791498 + H 13.8945868306 17.0485612712 0.3673289290 + O 17.4050197654 17.2458911090 11.1181652752 + H 16.5404664186 17.0056409388 11.5095646555 + H 17.3557691458 18.2420081570 11.0224439932 + O 4.4487146030 18.4615956454 7.9204754599 + H 4.1781107447 18.8376744787 7.0870073749 + H 4.1206349229 19.0312783336 8.6592482766 + O 11.9576409943 17.2781225897 6.7741674028 + H 12.0834501880 16.7306392025 5.9664365448 + H 11.0236938679 17.1491886588 6.9608016145 + O 8.5131831889 0.4513705981 8.9437332501 + H 7.7417257737 1.0322261543 8.9941017744 + H 8.6463262220 0.3695910065 7.9671109252 + O 13.8572789665 5.9976647661 8.1671342915 + H 14.4278418661 5.2554918737 7.9994938260 + H 14.1070155060 6.2816269144 9.0724656007 + O 18.9633146931 7.5647213815 0.2938247104 + H 18.7531402033 7.9912608876 1.1647507090 + H 19.3738159680 8.2534676728 -0.2875649149 + O 13.5976661502 0.1717043032 11.1011787679 + H 13.0398684761 0.9925674789 10.8985087261 + H 13.1963896775 -0.2821101345 11.8474099405 + O 1.6506196889 17.7326692442 16.7008781637 + H 1.2058168483 18.0526164738 15.8944759365 + H 1.8882921044 18.4893659510 17.2781932625 + O 3.9121496278 8.3679569255 12.0774175773 + H 4.3682847811 7.7959010265 11.4026161020 + H 4.5540601975 8.9638217853 12.5111929210 + O 3.9555210614 13.1676650194 2.1949356126 + H 4.3757246178 13.5119926759 2.9747868174 + H 4.2961430366 12.2771361362 2.0953857947 + O 15.8610588048 2.7019125956 12.9136479626 + H 15.6814559276 2.6369563093 11.9066755004 + H 15.6174481553 3.6659451784 13.0522623388 + O 0.2546676505 18.5043177005 14.2358184147 + H -0.7004711794 18.7863079037 14.2834700638 + H 0.7905574961 19.1212974228 13.6786805428 + O 2.3113110651 3.2772667496 17.7820886986 + H 2.0871367109 4.0502039543 18.3934324138 + H 1.6892221051 3.4099698106 17.0369747427 + O 14.9343852618 0.2393804862 3.7257485377 + H 14.0708420013 0.7118575766 3.5619847069 + H 15.2969086016 -0.0235746921 2.8747928828 + O 3.7084550772 2.4163267312 9.1558991400 + H 3.6733359288 2.5511518044 10.2424841394 + H 3.6224856263 3.2858299409 8.6848236214 + O 11.2774521505 0.2917436653 5.0466254051 + H 11.5648368005 -0.2112537527 4.1291073354 + H 11.7084285541 -0.1120441852 5.8162893582 + O 6.3788427408 2.6552212080 5.2572633172 + H 5.5258255541 3.1403017995 5.1484492445 + H 6.3632437473 1.9349033009 4.5948086401 + O 14.4978298822 10.5820313151 13.5489221534 + H 14.3193904660 10.9135140576 12.6346828503 + H 15.4827636208 10.6342885689 13.5325332133 + O 1.1088138613 18.3462473748 6.0177400456 + H 0.7352704352 19.2314538795 6.2399308404 + H 0.4883971590 17.6146618305 6.1749430012 + O 18.4861526342 1.7980432130 12.3268459087 + H 17.6415776956 2.1430792258 12.6627521912 + H 18.3621967751 1.5878064080 11.3869292576 + O 14.6507456728 3.3027399257 10.4913136740 + H 14.7099863940 4.1809667215 10.8980391617 + H 13.7633801298 2.9655655980 10.5448828129 + O 3.8941165515 12.0569021784 6.0013310726 + H 4.5707149382 12.4257615318 6.6213822454 + H 4.0975181263 12.5714648367 5.1723506857 + O 9.0924116630 16.7855487283 6.9624490348 + H 9.0401192670 17.7447461980 6.7555036309 + H 8.9082458921 16.7076267948 7.9281146711 + O 16.3328715107 14.3677898543 10.2877850468 + H 16.8288509236 13.8037681764 9.6645983252 + H 16.4270570324 15.3060273047 10.0054080130 + O 16.2033449745 0.9010659025 10.7745719188 + H 15.2770575505 0.6539094373 10.7194543436 + H 16.3452903605 1.6859522814 10.1803015368 + O 2.3014421395 14.2252887027 9.9039840819 + H 2.3461405172 14.5118018944 10.8553970963 + H 2.1578578731 14.9911972166 9.3183967413 + O 12.7583412700 3.5884546064 14.7834834761 + H 13.3919830447 4.0939946691 14.2282000798 + H 12.5886574312 4.1839557599 15.5322649070 + O 7.7641324489 4.4280479673 13.4039805932 + H 8.1503450620 5.2686494705 13.7724489025 + H 7.5269574038 3.9617074843 14.2051479083 + O 1.0471486846 1.7123908157 9.3796582226 + H 2.0113983371 1.8519490262 9.0257714758 + H 1.1540224545 0.8874939108 9.9611393388 + O 2.5226907764 4.8731121865 8.2783436039 + H 1.5923606849 4.8600600857 8.4763673973 + H 2.7278202588 5.7664333416 7.9430361817 + O 12.0372299921 13.4569531283 14.2362824841 + H 12.0258882266 12.7196922970 14.8724541642 + H 12.9656142004 13.6719959766 13.9670251707 + O 8.2457467142 9.3862754739 16.5013143153 + H 7.3266417314 9.5728824191 16.2338323394 + H 8.6502456172 10.3012344314 16.5184633144 + O 16.2587706485 10.4990255738 5.0302313773 + H 17.0750229699 10.8456517636 5.4705892093 + H 16.1978276485 9.5108075623 5.2474420086 + O 8.8326980710 14.2028615739 14.2720112298 + H 8.0684726893 14.8182795830 14.2341512127 + H 9.5978850620 14.8145139411 14.3110818367 + O 5.1743571107 14.5334047667 10.9418370905 + H 5.8500880830 13.8166567628 10.9987763730 + H 4.3502581119 14.1574026560 10.6090046542 + O 4.4550416902 0.3371797428 14.9736878081 + H 4.7852117574 0.6714772156 15.8516519198 + H 5.2947560813 0.2841824274 14.4615248455 + O 15.6147923847 16.2424985291 18.7600537849 + H 16.6281668590 16.1222211220 18.6207070656 + H 15.1886820200 15.8950245244 17.8943002574 + O 14.6559600148 5.4063990350 12.3700677860 + H 15.5926536305 5.6775907122 12.1770463163 + H 14.1448118408 6.2039252014 12.5144593170 + O 10.5549891422 3.1589872288 13.1115473414 + H 11.2199528452 3.2789442029 13.8374305963 + H 10.1608118565 4.0246314207 12.9443070196 + 632 + i = 41, time = 41.000, E = -3625.9689742589 + O 11.7053284141 10.9161575106 9.7709299969 + C 12.9719135874 10.3219695017 10.0598710618 + H 13.3206530566 10.4557708538 11.0894113307 + C 10.7728592851 10.1326762980 10.4487472410 + H 10.8408818335 10.3396840221 11.5297592161 + H 10.6756132450 8.3652723289 9.1165163669 + C 11.1745558872 8.6125180717 10.0734758889 + O 10.8963336992 7.7136528669 11.1038893102 + H 9.8876937014 7.5705875698 11.0704377187 + C 7.2505106305 10.3558862597 9.5691673157 + N 7.6685587319 11.6820015713 9.3104047911 + C 8.9582553587 11.6188049320 9.6059411855 + H 9.6085021969 12.4972926842 9.6431104651 + N 9.4129065536 10.4011769060 10.0058615530 + N 5.8858910976 8.3516512370 9.5068678615 + C 6.9398480665 7.7028541337 9.9365270392 + H 6.7263909051 6.6381076615 10.1383947362 + N 8.1865900229 8.1925690785 10.1162874238 + C 8.3154343600 9.4834607427 9.9181629920 + C 5.9975540307 9.7868649624 9.2568480599 + N 4.8919926299 10.4912581205 8.9235829057 + H 4.0923583240 9.9599029476 8.6038477436 + H 5.0259465647 11.4306220451 8.6386595975 + H 13.0113307081 8.6574449163 8.8228958582 + C 12.6865088969 8.8096122402 9.8272583145 + O 13.4746897525 8.0495667667 10.5656711351 + H 13.2289819179 8.0457052724 11.5128499865 + C 13.9955878287 10.9587954675 9.1877550708 + H 14.9504035097 10.4522016410 9.5162576259 + H 13.9441024893 12.0526625815 9.1940050053 + O 13.7987257812 10.6622233015 7.7375408328 + H 13.6279984913 11.4706103638 7.1986210302 + O 15.6245779742 16.5796364154 15.2286607267 + H 14.6983261962 16.3634169998 15.4560747340 + H 15.6786619080 17.5101989694 14.8880273293 + O 2.3789954546 14.7210606320 12.5443921966 + H 2.8248257144 15.4888292633 12.9753011634 + H 1.4666437381 14.9892098212 12.6093717736 + O 9.3499135236 4.6592690430 3.1573946708 + H 9.7402252032 3.8363784639 3.3816181582 + H 8.6072236686 4.7632845698 3.8176815563 + O 15.4628822411 13.8289214743 14.6000315597 + H 15.8525342029 13.5746207348 15.4685467611 + H 15.5683981361 14.8103247649 14.5856453716 + O 0.7693754981 12.0370101453 4.6029327956 + H 0.5041195253 11.4329474400 5.2850935325 + H 0.8342593844 11.4616919427 3.7897856059 + O 0.8051976163 5.4941530759 4.4066918257 + H -0.1092039638 5.1400016269 4.5905892324 + H 1.2200270100 4.7484342150 3.9280874380 + O 6.7484917072 16.4736999144 14.9780315099 + H 6.4717420279 16.6013768308 14.0587466179 + H 5.9757036958 16.7435431402 15.4761415856 + O 17.9511508609 4.3259352028 17.8428580984 + H 17.4449544964 4.7032650270 18.5880221738 + H 18.1848659242 5.0864064482 17.2504966972 + O 1.7849909824 5.3849283251 0.1942270488 + H 1.0093141189 6.0299818281 0.1700044083 + H 2.2584051561 5.6519256619 0.9584641567 + O 17.3059812342 6.3399173041 12.1174825060 + H 17.1866056927 6.8735181036 12.9601668058 + H 18.0879231618 5.7654954559 12.2679626700 + O 11.1811511943 7.1728369824 4.7800900343 + H 11.5347728094 6.3602637106 4.3595838933 + H 11.8478101819 7.8350004806 4.4360762071 + O 3.0108892779 9.7037670508 0.4578536321 + H 3.4937951989 9.0736691109 -0.1611690368 + H 2.7349110578 10.5403945621 -0.0195046857 + O 18.8113977922 1.9631902520 1.0289791624 + H 18.1243204127 2.3865851089 1.6201538675 + H 18.9657585835 2.6238040198 0.2900158777 + O 14.0429865550 18.6788516227 8.0021451957 + H 14.3119640327 18.5389023153 8.9184925322 + H 13.2714912887 18.0949707972 7.8334848557 + O 8.7420933904 15.3206887882 17.8390291191 + H 8.5211624698 15.5944069871 16.9195381275 + H 8.2900663514 16.0126971231 18.3685914860 + O 14.5459374583 13.3696210305 12.1618575732 + H 15.2318630956 13.4254320208 11.4230685001 + H 15.0188236851 13.1522863342 12.9872300537 + O 14.2605647020 5.5648580576 3.5898344373 + H 13.8364542676 5.0914772492 4.3063588668 + H 13.8064591985 5.3622073441 2.7469885045 + O 4.7665148575 15.5909511749 0.3345908841 + H 4.6830247397 14.6670294979 0.6960935163 + H 5.0723714327 16.0822227021 1.1351098416 + O 5.6940215035 10.4166265006 16.1109476893 + H 4.8028053691 10.0665507800 16.0215250414 + H 5.5052162949 11.3715650171 16.3222757125 + O 9.9756679631 14.2864657219 2.2046233843 + H 10.2350714486 14.3720759091 1.1977582334 + H 9.5557175516 13.3893121995 2.3215411876 + O 4.3274403240 7.8789018201 17.9594101169 + H 5.4616906305 7.6782728334 17.8393455794 + H 3.9231742201 6.9756253375 18.1119728164 + O 18.4322023649 14.9350095862 0.5013853603 + H 18.3372891615 13.9566719591 0.2517870451 + H 19.3387111803 15.0208869371 0.9023579305 + O 11.4136228397 9.6508613891 6.9476783802 + H 11.8415981944 9.4666103750 6.0746680238 + H 12.1965763714 9.8083155208 7.4811675396 + O 7.6564018119 3.1282420969 15.8793182902 + H 7.7704785651 2.2158587315 15.4968214940 + H 6.7648201350 3.1418473944 16.3346275409 + O 6.0613975225 16.6774853403 12.2163936972 + H 5.5211468071 15.9089344302 11.9573859683 + H 6.6243284099 16.7632577972 11.4068079446 + O 2.0845654070 3.5577949495 2.6890669641 + H 1.8310800658 3.9332145907 1.7920106505 + H 1.7704700829 2.6167140965 2.8413900183 + O 6.1848429392 15.8856953677 5.6659057770 + H 6.2418595650 15.7063842984 6.5991410981 + H 6.9290367162 16.4923914486 5.4094229584 + O 1.8933973669 0.7873063271 2.2239476143 + H 1.6945163248 0.1574748340 2.9853237575 + H 1.0773583083 1.2421973289 1.8746064323 + O 16.2100393772 11.4063425919 2.3252616773 + H 16.0853454690 11.4200710847 3.2693924047 + H 15.3429458323 11.4412101071 1.8386079070 + O 11.7400349997 13.9124695817 8.0980398654 + H 11.9649270746 13.6277425199 8.9930823744 + H 12.5932099701 14.0426948997 7.5890995684 + O 13.1822248806 9.2875808129 4.5928959473 + H 13.4106923881 10.1528055834 4.1499573703 + H 14.0165480272 8.7760035719 4.7613463564 + O 14.6164468271 16.1830164624 11.7492549062 + H 13.6872411195 16.3514945887 11.4811442903 + H 14.6376282893 15.2254814531 12.0303209493 + O 8.0603603706 17.4545437803 0.5535652165 + H 7.3789391938 18.1425905378 0.2855848153 + H 7.5640117504 16.8161109944 1.1976395678 + O 9.8451192028 7.2197954359 16.0173971396 + H 9.4437999500 6.6184956303 16.6596348474 + H 9.2629947792 7.9674320789 16.0495454681 + O 5.7551470408 13.0574209722 7.7375209134 + H 5.5984002754 13.9720406850 8.0137417866 + H 6.6295245735 12.8415252773 8.0146545214 + O 16.5377319710 5.3171565514 0.9071548716 + H 16.7648794826 5.1824972951 1.9402680057 + H 16.1719760203 6.2161573476 1.0399000961 + O 6.4936354731 12.7642118846 13.3744832502 + H 7.4553367185 12.9924154987 13.4755385935 + H 5.8999830473 13.3684545519 13.9173709150 + O 15.4907015312 7.7486125074 5.0725869067 + H 15.7895497729 7.1145253879 5.8116126127 + H 14.9665970742 7.1208753473 4.4887999820 + O 5.0674827313 10.4919796565 2.0485181247 + H 5.2749231263 9.7524866928 2.7243402041 + H 4.5648773161 10.0493900110 1.3204618978 + O 4.9981778494 17.1207116727 3.4936465490 + H 4.9616525148 16.6206660110 4.3397623276 + H 4.4484398929 17.9120095590 3.7576966808 + O 1.0600007560 16.8527846509 3.2121194845 + H 0.8222892606 16.1250432527 3.8125314926 + H 1.8009435467 16.4731229949 2.6828160929 + O 17.1322224756 10.1653088313 15.9736453447 + H 17.4679422173 10.2276499241 15.0900913631 + H 16.4760595351 9.4159908893 16.0166030318 + O 18.1277364912 7.7119073672 2.8265388674 + H 17.9960060927 8.3692666506 3.5688636547 + H 18.8332090721 7.0189554341 3.0728362217 + O 13.6389403546 13.2251328136 18.5558475438 + H 13.8726013438 13.3501637683 19.4774918209 + H 13.5269428562 12.2500611997 18.4912807103 + O 5.4266987093 16.0660483830 8.4736978278 + H 5.2434437776 15.8040514781 9.3611188599 + H 4.9700372234 16.8910197404 8.3347534469 + O 11.0213116915 5.8902352492 13.8500998861 + H 10.5115545072 6.4861049452 14.4500389317 + H 10.8640042794 6.2538908977 12.9291297771 + O 8.8720248305 0.2722963290 6.1360070495 + H 8.1268589997 0.0251832907 5.4981033933 + H 9.6905009292 0.4379088417 5.5862217761 + O 5.5969171732 10.1247505497 13.1412232147 + H 5.5816491139 10.2051135745 14.1242652108 + H 5.9748154673 10.9598389543 12.8071756424 + O 11.9332742151 18.2531479994 2.8871984888 + H 11.4133217323 17.3922378189 3.0545586823 + H 12.6688729877 18.0154635456 2.2796654752 + O 11.2544398269 15.2816521384 18.7556713957 + H 11.7581068918 14.4704880740 18.4824254821 + H 10.3898200382 15.2210956463 18.2569184262 + O 7.4634352841 15.0503006066 2.1177368749 + H 8.4489703742 14.8488731484 2.2550760976 + H 7.1093037706 15.0156729321 3.0596248026 + O 16.0255973401 7.6022914976 9.4152524554 + H 15.1782298598 7.5446811110 9.9102273983 + H 16.7554386338 7.8634160159 10.0492537026 + O 7.3491917755 12.1924356077 2.0815920613 + H 6.7650096384 12.8452774494 2.5386953389 + H 6.8335788368 11.3544090250 2.1331291885 + O 1.0180297813 12.1744463228 8.3907592112 + H 1.5316553773 12.8673908699 8.9428719442 + H 1.2861681071 11.2941429634 8.7759913680 + O 3.5484316465 1.9997986160 11.5570036771 + H 4.2894493566 1.4639832849 11.9710601486 + H 2.7600431346 1.3934233574 11.4997097576 + O 3.0907562388 9.7736540035 15.8198495960 + H 2.6271606477 10.5644930523 16.1271431823 + H 2.9072408531 9.0823597559 16.4685896427 + O 12.7886338260 11.9325196984 3.5363883409 + H 12.1406857044 12.2617191367 4.2512407416 + H 13.2695506830 12.7327555856 3.1860138606 + O 16.9990524374 5.0701971163 3.4921723411 + H 17.1439083908 4.1272504673 3.6518361393 + H 16.0384492346 5.1410550854 3.7737151061 + O 5.2266114490 2.6337746059 17.4840503970 + H 5.4046851442 3.3479112018 18.1543530024 + H 4.2240130015 2.7063987904 17.3469145598 + O 4.7963445897 4.4783791460 3.1496283860 + H 4.6383885906 5.0834992205 3.8560995772 + H 3.9794924786 3.9186435395 3.1618371066 + O 11.7066261184 6.0124170919 1.9479874188 + H 11.9498216247 5.2910894502 1.3023941369 + H 10.8963948564 5.7255168641 2.4025959483 + O 12.5343882511 8.0055697109 15.7050016880 + H 11.6303343649 7.9180949484 15.9053767498 + H 12.9692881815 7.3338796284 16.2596240110 + O 2.0645970564 12.1399581707 17.1083334306 + H 1.5602117028 12.9887220217 17.2251144901 + H 2.9691136469 12.4618240844 17.2372894396 + O 6.2177844427 9.2797442204 4.3514036130 + H 5.8927751020 10.0546259776 4.8441494488 + H 5.8709758054 8.5029651917 4.9584622322 + O 12.5693636792 1.7697454672 16.7252648992 + H 12.6014764184 2.1252697364 15.8154062114 + H 11.7183259170 1.3431594220 16.8627961789 + O 15.8247274012 18.7385039730 1.0575709370 + H 15.7237901407 17.8328285538 0.6103152743 + H 15.4816782431 19.2895303673 0.3655230234 + O 7.6625065334 12.1275398727 5.5244468650 + H 8.6737028923 12.3264116281 5.4866953727 + H 7.5701828954 11.1337607062 5.4181960028 + O 9.3611493909 4.8555070430 17.6365532211 + H 9.8513694510 4.3402960445 18.3444915435 + H 8.8695713770 4.1373363426 17.1229177438 + O 11.2911854599 2.7626343757 3.9603097085 + H 11.5325600360 1.8639548298 4.3006515812 + H 12.0442845488 3.3283585535 4.2984580277 + O 18.6679038991 16.3371424848 6.8664548815 + H 17.7407196102 16.4071416179 6.6603893491 + H 18.9443307671 15.5255018496 6.3921259118 + O 14.6571511734 1.6016477474 18.3575773776 + H 15.3874575034 1.6924677750 17.7489511988 + H 13.8874186535 1.3143269622 17.8474293665 + O 16.3904317369 17.5110669004 5.7118044204 + H 15.4502655495 17.6388024236 5.9138407647 + H 16.5706076886 17.8982586447 4.8499493205 + O 7.9702101069 17.2142971728 10.5618129837 + H 8.1173615616 17.8493253051 9.8645813260 + H 8.6951148749 16.5287354111 10.3821603914 + O 17.9209358947 9.3185342823 10.8478498156 + H 18.8825359598 9.3493139983 10.9278050295 + H 17.6373561030 9.9962937851 10.1373027342 + O 13.9857158122 4.4162552922 0.4834989848 + H 14.9079544787 4.7368440125 0.5576751941 + H 14.0646151191 3.4358956743 0.3063912722 + O 3.1562502947 9.5031255127 4.9991891736 + H 3.2856688000 10.2960466774 5.5490067802 + H 2.5811608793 9.8330483323 4.2690729414 + O 8.3853440257 3.0548513235 7.1699495031 + H 7.6169588610 2.8559536539 7.7951935411 + H 8.0144118595 3.0032822508 6.2401213417 + O 11.1931865109 3.2440205868 0.5474842512 + H 11.7744485496 3.0616758679 1.3756775833 + H 11.7388313227 3.0309709147 -0.2843867578 + O 3.0059932196 7.9007726399 7.0978344975 + H 2.0630039991 8.0963726424 7.3060436459 + H 3.1016575192 8.5240619434 6.3877086200 + O 7.3237686272 18.5319103967 4.0996766317 + H 7.8163854892 18.9392474626 3.3293021794 + H 6.4557968329 18.2133599263 3.8184925755 + O 14.1530767056 10.7075656645 0.3217634954 + H 14.6576627789 10.0751605438 -0.2693921194 + H 13.3607244882 10.2259261487 0.7341334368 + O 1.1722189023 7.5932254902 12.4217746494 + H 1.2449902638 6.6387346491 12.6701316172 + H 2.0230509150 7.9286792050 12.1002652041 + O 11.7609319935 11.5926657882 16.2183825114 + H 12.0485271639 10.6618646662 16.0558252087 + H 10.8187829618 11.5650403328 16.5791103871 + O 8.2632635401 5.5803745222 7.4866338187 + H 8.4435624679 4.5255295005 7.2293765124 + H 9.1419192224 5.9854273189 7.2974331715 + O 7.7355077129 0.3202016601 14.5625738280 + H 8.2913534705 0.7078876104 13.8529017212 + H 7.9651892858 -0.6367274177 14.5869780883 + O 12.9223306479 4.4156868033 5.5360528583 + H 12.4720444067 4.9678391379 6.2404728106 + H 13.3173347325 3.5685233859 5.8768314713 + O 4.0485428386 6.4168032021 4.9433725366 + H 4.8411916771 6.4964382230 5.5088857700 + H 3.2894042265 6.5714953242 5.5649578079 + O 17.8567409080 2.3162046370 4.2551183591 + H 18.2039159470 2.2451069431 5.1946385194 + H 17.9431771704 1.3640486544 3.8471792641 + O 17.0634956063 6.1799199943 7.1707255901 + H 16.8837345936 5.2770793679 7.5268494583 + H 16.5763107789 6.7387582243 7.7878003202 + O 16.7334531862 14.4425374120 2.5336566271 + H 16.9746279691 13.5105325112 2.4434989348 + H 17.2120636426 14.8433993017 1.8180695562 + O 13.5467371660 7.9978220359 13.1074671788 + H 14.0425134691 8.6658147204 13.5411678626 + H 13.0043885891 7.5709271487 13.7536013055 + O 2.0380025289 14.9095884710 1.4830628407 + H 2.5961403224 15.4170504823 0.8470109391 + H 2.6540357910 14.2247004125 1.8607345611 + O 16.4080259087 2.4996945509 16.4890741290 + H 17.0355792137 3.0262455081 17.0287003672 + H 16.1292362330 3.1763340689 15.7896146054 + O 17.2385424981 10.6878503626 13.2071633722 + H 17.8111383652 10.1103950852 12.6921391926 + H 17.3734467230 11.6083920264 13.0230357060 + O 9.9358707495 0.6092651903 12.1597457929 + H 9.8665102212 1.5592688617 12.3541912076 + H 9.5566278953 0.4358705900 11.2519275271 + O 2.4992022322 6.8082590267 2.4369335704 + H 3.0355246386 6.9293079901 3.2483445721 + H 2.2381898496 7.7285323062 2.1446177453 + O 8.4268246663 9.5117058867 6.5020101898 + H 8.1280246064 8.8355986698 5.8368101239 + H 9.3494882390 9.2762149530 6.7598220506 + O 2.9396846970 15.3214246810 7.0665399947 + H 3.5750447133 14.9937369056 7.7448714386 + H 3.1722749813 16.2791588242 6.9332360984 + O 15.7135015725 8.1440957008 0.7787468679 + H 14.7611553437 8.3237736874 0.9663233609 + H 16.2095440760 8.8313927154 1.2714240816 + O 3.1467319771 3.2772049708 5.4308827958 + H 2.6393039433 3.1697967396 6.2996683909 + H 2.9146018815 4.1711271668 5.1152242016 + O 6.9192346313 13.0049560135 18.4701181880 + H 7.4618941447 13.8047274729 18.3367052420 + H 7.1059407011 12.6530131012 19.3382144873 + O 2.6430508171 0.5688832192 18.3231943263 + H 2.7728139522 0.3685240429 19.2893619361 + H 2.5152392602 1.5272478187 18.1913864272 + O 15.8072712200 5.0486506435 15.2354309249 + H 16.4067816378 5.8101916619 15.5041680707 + H 14.8551086613 5.4017349165 15.2997149857 + O 0.3728649914 9.9658348213 17.6579665504 + H -0.3900406453 9.9579346949 17.0557723277 + H 0.8647959807 10.8064737344 17.5471413298 + O 11.1790893181 6.1490345998 7.3514308590 + H 11.9022661239 6.2380288723 7.9580075415 + H 11.2612768618 6.9200464206 6.7565420012 + O 11.1251681898 15.8391026699 14.7290092783 + H 11.5201113625 14.9834932902 14.6210692820 + H 11.4504047821 16.2624721625 15.5510796257 + O 0.9999598709 14.6970494874 5.0667652315 + H 0.6676867622 13.8061305580 4.9475915795 + H 1.8192242958 14.5799654786 5.6652265794 + O 9.1458524176 12.0826191883 16.5949220541 + H 9.0623657776 12.6683655593 15.7994970473 + H 8.4159531555 12.3412566764 17.1915793228 + O 18.1179326547 9.9506768743 1.3441399465 + H 18.1695077622 10.5870444235 0.5701639891 + H 17.4066253704 10.3782354186 1.9309210129 + O 4.6752497178 12.8928188043 17.0827852443 + H 5.4277308833 13.0865649504 17.6545666695 + H 4.7550848761 13.5120433282 16.2880915406 + O 4.4558832750 13.9913373312 14.5993300268 + H 3.8587532523 13.8887785295 13.8095172505 + H 4.6456342742 14.9719281942 14.7187146852 + O 10.3414502415 0.2230809586 0.2996274388 + H 9.6141566825 -0.3491108206 0.6605986794 + H 10.0669278930 1.1733193994 0.3942931759 + O 1.3399770203 9.9011803916 2.7724511702 + H 0.5512898154 9.8902596453 2.2159707256 + H 2.1100091802 9.9876481850 2.1281497796 + O 10.7252463157 12.2951361763 5.5263608833 + H 10.9451704305 12.9891350292 6.2190214624 + H 10.9502389482 11.5014143228 6.0397367470 + O 0.4848572591 2.7104531481 6.8102272204 + H 0.5907994897 2.2361846764 7.7114260646 + H -0.2133781349 3.3862746933 7.0100146269 + O 12.9441221359 5.2813761414 17.0070457245 + H 13.4255687368 5.0285777539 17.8164294163 + H 12.1306859845 5.7806918837 17.2456709050 + O 16.5309837872 -0.0338342322 14.3674270925 + H 16.2671039272 0.4422488870 13.5229580653 + H 16.5152675356 0.6747599847 15.0875534238 + O 17.6181029894 6.8910856794 16.5947197974 + H 18.2999132110 7.4966206080 16.1228915655 + H 17.4994082793 7.2802052023 17.5227683661 + O 1.9784408469 18.3779292256 11.2508599951 + H 2.6825493627 17.9617898754 11.8010453432 + H 1.5869252451 17.6649773392 10.6719674116 + O 0.4670356313 8.5763784071 15.0537316319 + H 1.3394598116 8.9830096358 15.4101394758 + H 0.7359748452 8.3212835608 14.1073411476 + O 18.8260098968 7.6703203662 5.7996777377 + H 18.1326275396 7.1760533785 6.2511846925 + H 19.4534094429 7.0484407318 5.3195431016 + O 11.1874348308 2.8552032198 7.8098855175 + H 11.3611164582 3.6140467038 7.2264940349 + H 10.2048095483 2.7100068866 7.6366189056 + O 11.7607049248 17.7010637635 12.4750853032 + H 11.2527361985 18.5200714806 12.4468599569 + H 11.6934634887 17.2816227967 13.3520674657 + O 8.1931572855 2.8329323982 11.2423794180 + H 7.9086915177 3.2221714683 12.0471862134 + H 8.8088040168 3.4606109183 10.9224964511 + O 18.7526772370 10.3352581734 6.3102798153 + H 19.2094656270 10.3638808520 7.2017150903 + H 18.7231632721 9.3786715136 6.1874177558 + O 17.2715910109 12.1385036078 8.5694387503 + H 18.2484021672 12.1599377443 8.6577677308 + H 17.0831541577 11.8490111578 7.6637677763 + O 14.5405781513 1.8566114456 6.1429716880 + H 14.8274307585 1.5006789195 5.2667500976 + H 14.3736411410 1.0624890053 6.6600178117 + O 17.1359639595 12.1616775951 17.9496421968 + H 16.2489503936 12.4793416360 18.1017372312 + H 17.1221384360 11.6671183891 17.1413592590 + O 12.7393815354 8.5710793901 1.5823361717 + H 12.9780890540 8.7158599517 2.5343990893 + H 11.9878288704 7.9411677045 1.6705644103 + O 18.9011960356 4.2270120269 9.0732511562 + H 19.2496807064 3.4173333627 9.5384889334 + H 18.6348354773 4.7852496782 9.8334315741 + O 4.5858657797 16.6624248267 16.6415372782 + H 4.5541575296 16.2833770461 17.5012273242 + H 3.6978092507 17.0773497465 16.5263944535 + O 6.7525470762 1.1825791927 1.0139447928 + H 6.8588245364 2.1133636816 0.7917497585 + H 5.9883058701 0.9390488275 0.4398445407 + O 7.5440627458 6.2781907383 1.4745886108 + H 6.7566987171 6.3776268305 2.0865319129 + H 8.1443480941 5.5893687624 1.8970268084 + O 5.9632830946 0.5740778512 11.7622231998 + H 6.0319587591 -0.3720853550 11.9847656734 + H 6.8322879970 0.8665429810 11.3512301066 + O 14.0359079606 14.2424803991 2.1169027600 + H 13.3489622039 14.9753814166 2.2268535239 + H 14.9098629330 14.6019012318 2.2824507437 + O 9.4168344730 4.8365038268 10.1553709218 + H 8.8785592040 5.0465072026 9.3543929694 + H 10.3610732801 4.8132657288 9.9060069750 + O 6.3467909093 6.8614158302 6.1444211841 + H 7.0434481101 6.2306476312 6.3666414258 + H 6.1378606544 7.0763557112 7.0981849929 + O 3.7614158487 0.1525280546 5.3144071888 + H 3.4013856962 1.0611217836 5.1117831066 + H 2.9243490902 -0.3564271892 5.3457322871 + O 3.5278845365 17.1539411627 13.3265414658 + H 3.5268498833 17.8020575271 14.0078567450 + H 4.4325667398 17.1821629065 12.9286639690 + O 12.1954607091 2.6289978536 10.3044013984 + H 11.6537588085 2.4501427920 9.5746972541 + H 11.6170356417 3.0028614642 11.0211687178 + O 18.9177308032 15.8107606551 13.1419117558 + H 19.1637339295 16.5196082883 13.7567280144 + H 18.3209300821 16.1614022376 12.4842475727 + O 6.6237768230 2.3865717075 9.1654243016 + H 6.9822981848 2.7758193759 9.9819377343 + H 5.6685209993 2.6354287343 9.2418285788 + O 13.7982822646 15.0689934166 16.7320426825 + H 13.6638955265 14.4115630258 17.4341594632 + H 13.7443159951 14.5530298074 15.8753166031 + O 10.8430725230 16.1557215759 4.2907554058 + H 9.9754950248 16.2102503430 4.7558988917 + H 10.6926109673 15.5201939312 3.5149261876 + O 10.2831580437 15.7215187297 9.6011028036 + H 10.6171968654 15.2949053590 8.7854035821 + H 10.8684594471 15.4300241255 10.3488869855 + O 0.7845799477 16.6989999910 9.3625550222 + H 0.3770616406 16.8814356331 8.4772588275 + H 0.0092878564 16.5630079917 9.9763917447 + O 16.1971840324 14.5115761262 5.3809119481 + H 16.3981777885 14.2717232172 4.4517529460 + H 16.4904068969 15.4583436017 5.4385658707 + O 0.4086715253 4.4342739921 12.0810710620 + H 1.2042073278 4.4789907565 11.5180456250 + H 0.2332110799 3.4971265915 12.2499074318 + O 6.8256682943 7.3206977058 17.9628945357 + H 6.9220261455 7.0540634894 18.9547620376 + H 7.1211058662 8.2984929944 17.9607713779 + O 6.2675547676 3.8580695774 0.5132799026 + H 6.8495313863 4.6598670217 0.5488086945 + H 5.6017628722 4.0223056917 1.2518042345 + O 15.6787733030 3.7734705628 7.8620448618 + H 15.4178803862 2.9720343082 7.3259391283 + H 15.4692350310 3.6295681968 8.7569312682 + O 11.6398067606 13.4054202167 11.2996916567 + H 11.6292743084 13.6715945732 12.2812222306 + H 12.3823462092 12.7897557247 11.2137126779 + O 17.9220039012 13.2990140757 12.5884561087 + H 17.1918022464 13.7836089984 12.1016544015 + H 18.4029274091 14.0543912736 13.0465333333 + O 13.6677663556 13.5812411346 6.1162041500 + H 13.5901487947 12.9107788748 5.3986433566 + H 14.5622518467 13.8925794036 5.8706509106 + O 6.0469685026 13.6124051595 4.2611003451 + H 6.0141503292 14.4334574261 4.8068224224 + H 6.6729584423 12.9779174235 4.7087347995 + O 2.4379421835 9.9924681881 10.4691888964 + H 2.5643892049 10.9299259426 10.5991870387 + H 2.9800139289 9.5019480383 11.1438444008 + O 2.4965792444 5.3975814041 10.9217094450 + H 2.9869510139 4.9515958685 11.6355159222 + H 2.8320950845 5.1295936935 10.0550613324 + O 1.7278473644 15.0868417978 17.4483972531 + H 2.6506084198 14.8168045990 17.2748802368 + H 1.6996413425 16.0397941806 17.3184813248 + O 17.8155368206 18.6180204679 3.2305024837 + H 18.6086552493 18.1378161488 3.2362615463 + H 17.4826742056 18.7073680132 2.2983842170 + O 12.9475038430 1.3619238598 1.7043967324 + H 13.6546469251 1.1083463649 1.0425912172 + H 12.1037964914 0.9712879628 1.3243389189 + O 13.1762011360 16.8242360691 0.9606839481 + H 12.4239444458 16.4593133327 0.4360999094 + H 13.9167138502 17.0762548945 0.3683148663 + O 17.4021928344 17.2490009018 11.1043997497 + H 16.5259740204 16.9937549735 11.5198002090 + H 17.3267443022 18.2457453318 10.9959174627 + O 4.4453617662 18.4521281111 7.9221742091 + H 4.1979234718 18.8332802912 7.0774375910 + H 4.1343455134 19.0172150864 8.6627978624 + O 11.9533913877 17.2784091261 6.7843919054 + H 12.0696709095 16.7360686665 5.9626778000 + H 11.0125240755 17.1529604573 6.9760183901 + O 8.5149186644 0.4492244565 8.9525772395 + H 7.7312123635 1.0329008175 8.9954212397 + H 8.6048254487 0.3717605345 7.9520964573 + O 13.8576670582 5.9910364559 8.1703806252 + H 14.4615941550 5.2685034989 7.9969749976 + H 14.1133165612 6.2617295518 9.0950139933 + O 18.9655258600 7.5632035599 0.2932807588 + H 18.7510402360 7.9659463218 1.1920843791 + H 19.3678335958 8.2468246567 -0.3471063588 + O 13.5965018784 0.1686581453 11.0921258442 + H 13.0542310578 1.0095359090 10.9200233978 + H 13.1894950173 -0.2859420583 11.8415607715 + O 1.6581723909 17.7355155089 16.7098788708 + H 1.2118783894 18.0459681073 15.8818639213 + H 1.8721669737 18.4638981337 17.2723785883 + O 3.9182843780 8.3712189360 12.0828066211 + H 4.3998051574 7.8292105488 11.4182322132 + H 4.5416290980 8.9452557343 12.5046060982 + O 3.9574861588 13.1677886296 2.1908931850 + H 4.3579362847 13.4986205154 3.0016123321 + H 4.3129277881 12.2581340545 2.1043298016 + O 15.8634208967 2.7010262959 12.9186797728 + H 15.6802742435 2.6615495586 11.9244914784 + H 15.6535745442 3.6801972341 13.0849128284 + O 0.2521967408 18.5070681160 14.2365712427 + H -0.7262648074 18.8003171850 14.2960022830 + H 0.7922977065 19.1203276449 13.6577094576 + O 2.3151491542 3.2787266053 17.7811414101 + H 2.0852992965 4.0167861434 18.3887892041 + H 1.6811748257 3.4188508725 17.0536371970 + O 14.9372500910 0.2370662603 3.7301925356 + H 14.0823522370 0.6978729697 3.5565573754 + H 15.3036768181 -0.0464341803 2.8717014031 + O 3.7032328133 2.4207184960 9.1616456508 + H 3.6430630804 2.5432240269 10.2247420406 + H 3.6223679906 3.2870082765 8.6720657416 + O 11.2756328336 0.2838683264 5.0396604159 + H 11.5473214862 -0.2142245585 4.1546903367 + H 11.7067715331 -0.1215891814 5.8155146158 + O 6.3872009879 2.6576279315 5.2609195683 + H 5.5261898438 3.1585312658 5.1446640734 + H 6.3534764881 1.9371056395 4.6101442352 + O 14.4966442710 10.5844612000 13.5506350194 + H 14.3380136530 10.9218342982 12.6430157417 + H 15.5025069126 10.6225483976 13.5277156900 + O 1.1151789988 18.3568753719 6.0234881875 + H 0.7343105938 19.2136918686 6.2642729083 + H 0.4977247357 17.6155912089 6.2013046309 + O 18.4868004569 1.8039692192 12.3296716561 + H 17.6238517544 2.1475485497 12.6558293711 + H 18.3586044521 1.6236307791 11.3845109794 + O 14.6543051111 3.3080393890 10.4868626996 + H 14.7053858603 4.2013237779 10.8948725276 + H 13.7917459310 2.9275089278 10.5560872016 + O 3.8983076931 12.0569103519 6.0033986550 + H 4.5658972615 12.4355289089 6.6438209196 + H 4.1146415459 12.5609148475 5.1634264996 + O 9.0982676691 16.7833398431 6.9615543868 + H 9.0389140389 17.7442490468 6.7645901485 + H 8.9125023012 16.7141265699 7.9189868009 + O 16.3302107615 14.3709978720 10.2839946101 + H 16.8680983493 13.8158497933 9.6630027162 + H 16.4254590255 15.3094779333 9.9820422945 + O 16.2034437531 0.8973892257 10.7753387471 + H 15.2693090577 0.6660658662 10.7232830018 + H 16.3365825401 1.6741596796 10.1708732898 + O 2.3013334005 14.2289032157 9.9000454126 + H 2.3484345343 14.4942423884 10.8219412532 + H 2.1814166426 15.0199926100 9.3128624732 + O 12.7558940254 3.5862929522 14.7840605753 + H 13.4161655153 4.0967182553 14.2385411654 + H 12.6005936120 4.1781384301 15.5476560117 + O 7.7694247369 4.4189561363 13.3993217897 + H 8.1406264616 5.2880533133 13.7366530009 + H 7.5109131227 3.9393783627 14.1965557981 + O 1.0470591483 1.7041407632 9.3699062457 + H 2.0464978469 1.8361638707 9.0037934330 + H 1.1414210948 0.9165522485 9.9743761876 + O 2.5207773783 4.8734835464 8.2804740598 + H 1.6098020127 4.8615809018 8.4609874009 + H 2.7396913664 5.7654058062 7.9228616257 + O 12.0397828532 13.4563796344 14.2391560481 + H 11.9989647490 12.7043839761 14.8446985029 + H 12.9697789732 13.6513494285 13.9716684460 + O 8.2499330805 9.3827261196 16.5057595294 + H 7.3327828881 9.5819326584 16.2255756443 + H 8.6803358264 10.2856769295 16.5328379755 + O 16.2603422309 10.4950940825 5.0300398701 + H 17.0965142397 10.8535059513 5.4933044914 + H 16.1915544342 9.5133080481 5.2537341097 + O 8.8290097617 14.1987296061 14.2715692030 + H 8.0763686020 14.8444996010 14.2453637323 + H 9.6149551060 14.7884277857 14.2960326217 + O 5.1761019212 14.5378324650 10.9439369072 + H 5.8498503311 13.8234446701 11.0001298753 + H 4.3269461705 14.1742370746 10.6041167058 + O 4.4550182466 0.3385069592 14.9812514785 + H 4.7705338065 0.6755314089 15.8693995826 + H 5.2892735968 0.3163786412 14.4513319690 + O 15.6169394410 16.2483762724 18.7551548948 + H 16.6352010930 16.1497402683 18.5950487307 + H 15.2027685624 15.8854469834 17.9081817554 + O 14.6600092731 5.4084743738 12.3664888158 + H 15.6010445221 5.6598645430 12.1794845889 + H 14.1393096215 6.2245689418 12.4766016886 + O 10.5614531877 3.1629108460 13.1079311448 + H 11.2132797584 3.2897370297 13.8406344168 + H 10.1464954957 4.0366436517 12.9276703287 + 632 + i = 42, time = 42.000, E = -3625.9478015552 + O 11.7074242397 10.9152173038 9.7651091842 + C 12.9810415696 10.3178781351 10.0557082254 + H 13.3031353553 10.4639418567 11.0752433362 + C 10.7653183956 10.1352938589 10.4441821365 + H 10.8667837001 10.3337209772 11.5320952725 + H 10.6707758300 8.3454469473 9.1162627011 + C 11.1742514195 8.6155751491 10.0759213257 + O 10.8938985789 7.7178994575 11.0997568550 + H 9.8714918626 7.5734748134 11.0658573087 + C 7.2421706112 10.3544732987 9.5695593089 + N 7.6643887687 11.6866783531 9.3081357040 + C 8.9589623965 11.6151071468 9.6062747711 + H 9.5926853720 12.4907946121 9.6169465199 + N 9.4153185555 10.3999227770 10.0077647895 + N 5.8834755718 8.3614238910 9.5096871359 + C 6.9386761015 7.6912764119 9.9370279555 + H 6.7276600982 6.6483227961 10.1524136072 + N 8.1889526627 8.1942768904 10.1197084456 + C 8.3209218130 9.4840346200 9.9253135521 + C 5.9829207956 9.7852748747 9.2503883431 + N 4.8927130222 10.4798125869 8.9248985040 + H 4.0690489966 9.9462490841 8.6123245422 + H 5.0389390826 11.4374261599 8.6502085190 + H 13.0026553206 8.6559763510 8.8116259978 + C 12.6894518170 8.8140530393 9.8218269484 + O 13.4699886709 8.0521664558 10.5629383926 + H 13.2374686969 8.0119194303 11.5304666409 + C 14.0011019182 10.9522507122 9.1914174789 + H 14.9573755748 10.4343658773 9.5129702710 + H 13.9374193548 12.0464517121 9.2107597280 + O 13.7960786444 10.6655995285 7.7431143621 + H 13.6471022783 11.4810501188 7.2255637845 + O 15.6240233590 16.5767334677 15.2290660649 + H 14.7068140806 16.3555357925 15.4626958567 + H 15.6711215102 17.5276518689 14.8889299139 + O 2.3799237069 14.7154023428 12.5518220651 + H 2.8184663095 15.4851079148 13.0031076677 + H 1.4635967796 14.9877524785 12.6197377151 + O 9.3445076502 4.6589125471 3.1515322093 + H 9.7306162706 3.8203679051 3.3763255842 + H 8.6352173293 4.7815455546 3.8453776234 + O 15.4576440187 13.8281819887 14.6015592837 + H 15.8460406141 13.5862848609 15.4658408269 + H 15.5534158324 14.8356622549 14.5820800020 + O 0.7694109283 12.0365076813 4.6025512259 + H 0.4767412022 11.4255359080 5.3015414807 + H 0.8114084962 11.4644352027 3.7934726109 + O 0.8056857508 5.4926353704 4.4099707003 + H -0.1076214147 5.1292172980 4.5875095476 + H 1.2473012598 4.7423426075 3.9103910141 + O 6.7524229198 16.4728604723 14.9736778594 + H 6.4668282329 16.6108190955 14.0485353403 + H 5.9632500815 16.7557658772 15.4798011058 + O 17.9538627463 4.3283183495 17.8479577271 + H 17.4363145618 4.7311054305 18.5830626928 + H 18.2098704206 5.0836274253 17.2680376293 + O 1.7893991746 5.3791667513 0.1944288508 + H 1.0188786590 6.0621881272 0.1893695883 + H 2.2635598262 5.6595754637 0.9564673564 + O 17.2999615448 6.3414986498 12.1193248057 + H 17.1864274688 6.8613232953 12.9647337657 + H 18.1069147029 5.7376733620 12.3008176269 + O 11.1829719752 7.1773541937 4.7836927006 + H 11.5315113403 6.3773812631 4.3459911771 + H 11.8445082395 7.8473885803 4.4277133928 + O 3.0135558031 9.7054689859 0.4619669746 + H 3.4933920072 9.0605884334 -0.1427304212 + H 2.7458972583 10.5409333085 0.0048006713 + O 18.8105609617 1.9616188825 1.0354928337 + H 18.1251589374 2.3986619360 1.6179614320 + H 18.9860272894 2.6382741201 0.3018989047 + O 14.0543841388 18.6773704484 8.0061802150 + H 14.2977976580 18.5172664836 8.9200854991 + H 13.2461240040 18.0846322518 7.8309839254 + O 8.7405635501 15.3245054879 17.8344243077 + H 8.5201798841 15.5846373629 16.9167518716 + H 8.2850217676 16.0588304513 18.3730655993 + O 14.5504126667 13.3772306725 12.1551595639 + H 15.2542123243 13.4136461582 11.4318724241 + H 15.0130788540 13.1274215830 13.0166214338 + O 14.2709793250 5.5534671791 3.5910106273 + H 13.8226326122 5.0636858455 4.3203703950 + H 13.8109659137 5.3554222956 2.7740991207 + O 4.7609641968 15.5931847880 0.3290805748 + H 4.6829423806 14.6578790598 0.7002223901 + H 5.0499767796 16.0852155834 1.1431649067 + O 5.6968883629 10.4195256563 16.1140540395 + H 4.8231629032 10.0430080488 16.0396909720 + H 5.5114989935 11.3905620727 16.3199883761 + O 9.9638334139 14.2905119681 2.2057286571 + H 10.2639093367 14.3628961359 1.2026787504 + H 9.5905595734 13.3821274194 2.3215762980 + O 4.3278622831 7.8758684817 17.9635554504 + H 5.4647405644 7.6985020415 17.8529829927 + H 3.9025579003 6.9927287044 18.1263176480 + O 18.4291121078 14.9315690241 0.5042501961 + H 18.3348216637 13.9349657400 0.2735842309 + H 19.3415119048 15.0299610725 0.9337034007 + O 11.4109763370 9.6501074565 6.9448377894 + H 11.8457761827 9.4736168451 6.0968316481 + H 12.1902534414 9.8065840453 7.5056157109 + O 7.6532340415 3.1282755878 15.8753914492 + H 7.7792054937 2.1936464293 15.4975522980 + H 6.7446760093 3.1595833808 16.3315125410 + O 6.0544312941 16.6819569544 12.2128234004 + H 5.4822008765 15.9001532880 11.9305477532 + H 6.6018775684 16.7657859906 11.4408363831 + O 2.0858294871 3.5528230458 2.6870345146 + H 1.8477753460 3.9548991574 1.7748023031 + H 1.7790427729 2.6043609152 2.8551360196 + O 6.1836452816 15.8879061301 5.6668398553 + H 6.2276668855 15.6936149833 6.6176419107 + H 6.9464029894 16.5061774000 5.4200486075 + O 1.8861704231 0.7909942806 2.2286677235 + H 1.6764216139 0.1191308255 2.9900343629 + H 1.0634339756 1.2277882218 1.8586223337 + O 16.2084600512 11.4090165632 2.3246854801 + H 16.0583375066 11.4263399182 3.2963514429 + H 15.3538719306 11.4434023395 1.8059117829 + O 11.7414789591 13.9081858608 8.0964022730 + H 11.9869363042 13.6416365923 8.9788722942 + H 12.6140330968 14.0499712478 7.5679313522 + O 13.1840426688 9.2974419260 4.5939283540 + H 13.4160691940 10.1704801055 4.1487556801 + H 14.0235042990 8.7721412638 4.7720660652 + O 14.6234170830 16.1834366560 11.7504454261 + H 13.7078479142 16.3439953852 11.4727690462 + H 14.6490866620 15.2237177627 12.0376707407 + O 8.0666825737 17.4534628412 0.5524968020 + H 7.3660781880 18.1306396608 0.2627048439 + H 7.5699297131 16.8036005457 1.2043151237 + O 9.8495602879 7.2193256544 16.0170624203 + H 9.4399876021 6.6043569357 16.6716297292 + H 9.2823838376 7.9791342448 16.0503217552 + O 5.7517158493 13.0585806353 7.7369823523 + H 5.5878923886 13.9503826629 8.0373059284 + H 6.6284193697 12.8473018990 8.0096658080 + O 16.5428575694 5.3176015754 0.9055396050 + H 16.7328891916 5.2079780503 1.9068191061 + H 16.1942525740 6.2406020411 1.0349656394 + O 6.4962904891 12.7675724278 13.3696651395 + H 7.4460205420 12.9890237869 13.4831264970 + H 5.8909828110 13.3791111212 13.8996706171 + O 15.4912428094 7.7576902660 5.0695526837 + H 15.7942725843 7.0992026579 5.8033400665 + H 14.9393650249 7.1159389773 4.4963918264 + O 5.0702077755 10.4890242902 2.0508774577 + H 5.2771389113 9.7434444774 2.7153789443 + H 4.5533645154 10.0378022817 1.3028212242 + O 4.9973624534 17.1181492735 3.4861831502 + H 4.9549197954 16.6227205342 4.3526651408 + H 4.4379068705 17.9069437489 3.7570270220 + O 1.0562929162 16.8512572953 3.2173370765 + H 0.8057670331 16.1240192028 3.8156675279 + H 1.8073073229 16.4593087693 2.6849597836 + O 17.1311563452 10.1577203362 15.9731285469 + H 17.4809368217 10.2283603496 15.0834148201 + H 16.4766182208 9.4108188884 16.0059862170 + O 18.1266980257 7.7096760000 2.8269925482 + H 18.0106407584 8.3657666028 3.5476963684 + H 18.8439760071 7.0068323276 3.0918507841 + O 13.6317174179 13.2221617672 18.5585765365 + H 13.8878140873 13.3095384757 19.4942838965 + H 13.5397148507 12.2437995074 18.4806338760 + O 5.4241189398 16.0726293137 8.4729050570 + H 5.2516682567 15.8229996882 9.4050279904 + H 4.9604716617 16.8968767498 8.3710272183 + O 11.0286407029 5.8903479631 13.8549285596 + H 10.5158591757 6.5111117746 14.4539599831 + H 10.8685526053 6.2464134219 12.9311012229 + O 8.8729499704 0.2692027112 6.1344916130 + H 8.1288953620 -0.0061743375 5.4886802577 + H 9.6547522751 0.4468601687 5.5910535879 + O 5.6031600535 10.1265558173 13.1427706196 + H 5.5947319548 10.2095740371 14.1310106163 + H 5.9669525328 10.9716218429 12.7888152718 + O 11.9270762319 18.2567269329 2.8886034540 + H 11.3904903708 17.4194850288 3.0679161367 + H 12.6845426291 17.9886921413 2.2843180736 + O 11.2466058009 15.2765636416 18.7634984854 + H 11.7651951432 14.4665894084 18.4882501270 + H 10.3562718886 15.2102903976 18.2574999676 + O 7.4637618110 15.0494318880 2.1204527369 + H 8.4630214741 14.8444763458 2.2489217136 + H 7.1046491127 14.9914109591 3.0619499142 + O 16.0226012670 7.6053855874 9.4158328110 + H 15.1584998059 7.5284429534 9.9301045594 + H 16.7532651449 7.8888308955 10.0385508109 + O 7.3518253253 12.1958675988 2.0769521016 + H 6.7611496229 12.8470783538 2.5132671529 + H 6.8315552392 11.3381036085 2.1777544779 + O 1.0206607213 12.1732484232 8.4009798199 + H 1.5282556300 12.8349865501 8.9632042953 + H 1.2425518727 11.2891389509 8.7722465067 + O 3.5453777492 1.9943206870 11.5507703849 + H 4.2984589844 1.4639215984 11.9707937640 + H 2.7599947350 1.4029111294 11.4869092303 + O 3.0898358347 9.7717081840 15.8183916908 + H 2.6223237565 10.5770469001 16.1241751956 + H 2.8667024927 9.0896472805 16.4845890646 + O 12.7828004126 11.9270588628 3.5385275392 + H 12.1385827421 12.2339129084 4.2200894756 + H 13.2842186556 12.7593089668 3.1789610011 + O 16.9926424107 5.0640681152 3.5003680844 + H 17.1483901572 4.1011698905 3.6635149099 + H 16.0332790946 5.1217953930 3.7438572252 + O 5.2349548753 2.6384069027 17.4795401480 + H 5.4156802672 3.3405381794 18.1617919578 + H 4.2175575043 2.6786094140 17.3736266635 + O 4.7867591409 4.4733597803 3.1462515819 + H 4.6422800402 5.0959865500 3.8701052183 + H 3.9645367065 3.9119395748 3.1850562092 + O 11.7066687510 6.0187592980 1.9428633474 + H 11.9412893049 5.2848036565 1.2838023173 + H 10.8928828837 5.7241623309 2.3949195456 + O 12.5448801474 8.0084808300 15.7032431488 + H 11.6194480130 7.9091603604 15.9273042981 + H 12.9629646873 7.3487164549 16.2427074212 + O 2.0678281275 12.1301053684 17.1127113879 + H 1.5765171688 12.9781441500 17.2485446836 + H 2.9814782816 12.4648440885 17.2570325814 + O 6.2151400062 9.2871323733 4.3566579951 + H 5.8595246641 10.0406494352 4.8230412660 + H 5.8345196204 8.5040334789 4.9395557318 + O 12.5726792170 1.7685382317 16.7247023539 + H 12.5787130971 2.1433625340 15.7873397881 + H 11.7173838262 1.3562177114 16.8648589146 + O 15.8300058515 18.7345661977 1.0580279296 + H 15.6846145437 17.8280128777 0.6346957414 + H 15.4704152501 19.2887254471 0.3668436596 + O 7.6594287211 12.1275283412 5.5294089282 + H 8.6460673393 12.3109361509 5.4648072853 + H 7.5625900551 11.1233805987 5.4206419428 + O 9.3649316849 4.8579965724 17.6342490941 + H 9.8468594406 4.3342319630 18.3530873264 + H 8.8664377475 4.1240952040 17.1232804732 + O 11.2870482810 2.7658725332 3.9629768118 + H 11.5483698251 1.8516883133 4.2810196456 + H 12.0590545273 3.3332859861 4.2867164589 + O 18.6655978978 16.3434245197 6.8616709518 + H 17.7190524018 16.3946316385 6.6662329589 + H 18.9693560485 15.5200477072 6.3996767244 + O 14.6586894530 1.6090604463 18.3588992342 + H 15.3824527233 1.6998116830 17.7491757230 + H 13.8798781863 1.3273147067 17.8496542745 + O 16.3850428484 17.5039858775 5.7181866617 + H 15.4427771604 17.6371254167 5.9010573790 + H 16.5778064992 17.8841553009 4.8211965206 + O 7.9652985253 17.2146457351 10.5609695943 + H 8.1441318972 17.8653645778 9.8515794675 + H 8.6918808315 16.5244004057 10.3853696579 + O 17.9297993014 9.3125470976 10.8464403299 + H 18.8827290288 9.3378716074 10.9405469515 + H 17.6624340070 9.9967510134 10.1149908881 + O 13.9840481493 4.4190566122 0.4804096294 + H 14.9112272063 4.7422501351 0.5871789295 + H 14.0791100337 3.4630931652 0.3140414178 + O 3.1574506348 9.5085569606 4.9985865956 + H 3.3141927026 10.3152159886 5.5614816697 + H 2.5849480857 9.8381183031 4.2617435707 + O 8.3773545394 3.0603387351 7.1754804993 + H 7.6217055903 2.8603982369 7.8081243417 + H 8.0124390017 2.9895922150 6.2410204971 + O 11.1966417112 3.2385832362 0.5517454340 + H 11.7691483542 3.0731875991 1.3887769507 + H 11.7432694299 3.0402160042 -0.2767130387 + O 3.0085494862 7.9021310621 7.0920879676 + H 2.0685044190 8.0979449715 7.2531785075 + H 3.1261131501 8.5102238695 6.3913508573 + O 7.3208805121 18.5378337935 4.0934191740 + H 7.8213352569 18.9369086698 3.3315359362 + H 6.4651100291 18.2530563849 3.8293569412 + O 14.1511951312 10.7065772988 0.3140536017 + H 14.6576466668 10.0780587815 -0.2637153213 + H 13.3486045013 10.2173921473 0.7383981954 + O 1.1655018296 7.5878522805 12.4274829662 + H 1.2298173276 6.6398378782 12.6708501353 + H 2.0491802643 7.9418723915 12.1167501966 + O 11.7620833762 11.5953105701 16.2181478888 + H 12.0353606394 10.6645897066 16.0587710442 + H 10.8223645397 11.5709996840 16.6073130405 + O 8.2696848629 5.5830448446 7.4839043820 + H 8.4312484300 4.5689151677 7.2248783823 + H 9.1450177471 5.9823478571 7.2991027942 + O 7.7386210102 0.3186183087 14.5574695886 + H 8.2786096426 0.7121583963 13.8387871466 + H 7.9766969636 -0.6437627152 14.5813528580 + O 12.9197165276 4.4097851147 5.5394320045 + H 12.4642152451 4.9480558631 6.2325127999 + H 13.3165437184 3.5546714327 5.8893861019 + O 4.0450716349 6.4180354443 4.9434684097 + H 4.8171301053 6.4761090250 5.5231842729 + H 3.2880974494 6.5792798831 5.5547822443 + O 17.8511228154 2.3120573493 4.2578733156 + H 18.2055069364 2.2564564526 5.1965505798 + H 17.9801879375 1.3610644020 3.8142112540 + O 17.0576168225 6.1814617230 7.1710729965 + H 16.8745599244 5.2592495498 7.5230851104 + H 16.5451403957 6.7580279951 7.7923247267 + O 16.7241960183 14.4435728317 2.5357983504 + H 16.9917233520 13.5074507400 2.4438316155 + H 17.2039315085 14.8474213303 1.8195600654 + O 13.5499903804 7.9991680992 13.1050724963 + H 14.0469617643 8.6865844279 13.5575261327 + H 12.9798672977 7.5690293891 13.7406673141 + O 2.0377156350 14.9062745259 1.4760458053 + H 2.6127351426 15.3970036099 0.8419718924 + H 2.6544997780 14.2179602328 1.8848407304 + O 16.4088243036 2.4977286070 16.4966499528 + H 17.0776107252 3.0015576452 17.0045954549 + H 16.1708132915 3.1628293072 15.7786295970 + O 17.2317501830 10.6879262884 13.2106963203 + H 17.8140674352 10.1045627721 12.6953612703 + H 17.3551401196 11.6231304065 13.0152759295 + O 9.9280084582 0.6033517124 12.1604446537 + H 9.8644965130 1.5743877314 12.3849452726 + H 9.5516765861 0.4553441801 11.2438879531 + O 2.5024374631 6.8077234732 2.4347582673 + H 3.0205567967 6.9434316736 3.2677080249 + H 2.1936790317 7.7165261742 2.1555982663 + O 8.4219494804 9.5114608580 6.5008545616 + H 8.1014296565 8.8397159467 5.8393682559 + H 9.3622162222 9.2536345929 6.7655227405 + O 2.9389434676 15.3196850639 7.0689537567 + H 3.5679162668 14.9856821506 7.7561481448 + H 3.1586910276 16.2777031690 6.9323990612 + O 15.7136333409 8.1420839470 0.7761764509 + H 14.7389952543 8.3342581115 0.9674967810 + H 16.2197092087 8.8341516325 1.2730808567 + O 3.1404827161 3.2821060210 5.4324255148 + H 2.6128071592 3.1556603964 6.2920357729 + H 2.9151281369 4.1743001907 5.1176520707 + O 6.9245845894 13.0066011411 18.4727470934 + H 7.4617899604 13.8293630768 18.3394677305 + H 7.1106478330 12.6737297248 19.3352742173 + O 2.6470651251 0.5641061666 18.3216587131 + H 2.7782675530 0.3911109037 19.2903776796 + H 2.5186340271 1.5266561057 18.1653133770 + O 15.7957275498 5.0521525855 15.2406170934 + H 16.4111123465 5.8077284696 15.4995884238 + H 14.8569026840 5.4061030637 15.2978463228 + O 0.3797187573 9.9616756704 17.6536229589 + H -0.4111261351 9.9553218688 17.0645922538 + H 0.8862031287 10.8091011069 17.5245369061 + O 11.1863715837 6.1471228365 7.3442586371 + H 11.9002497625 6.2349690731 7.9783696971 + H 11.2551305291 6.9383560699 6.7420305348 + O 11.1250700080 15.8348381516 14.7280312496 + H 11.5131287982 14.9810991690 14.5981690566 + H 11.4607113834 16.2250974349 15.5522020470 + O 0.9950887323 14.6963379353 5.0774552086 + H 0.6782247955 13.7752287461 4.9293819315 + H 1.8081484687 14.6062526082 5.6617845794 + O 9.1503940258 12.0808054871 16.5973697105 + H 9.0704368065 12.6795480425 15.7896379040 + H 8.3927183464 12.3441703790 17.2086858234 + O 18.1089074220 9.9472990224 1.3486890882 + H 18.1797859051 10.5790467771 0.5506726548 + H 17.4039993481 10.4003076944 1.9157953601 + O 4.6763403820 12.8850776755 17.0787374572 + H 5.4243779038 13.0935247966 17.6584712378 + H 4.7819716267 13.5012476676 16.3054330251 + O 4.4536581341 13.9858820672 14.6001933120 + H 3.8301975135 13.8651092147 13.8066164384 + H 4.6392435332 14.9804631126 14.6915199479 + O 10.3435109413 0.2244040672 0.2947196433 + H 9.6135411903 -0.3332659526 0.6633483557 + H 10.0769245471 1.1666250255 0.3764851716 + O 1.3308361038 9.9082715692 2.7701255030 + H 0.5238661072 9.8548212072 2.2243086508 + H 2.0953427281 10.0335671718 2.0963153743 + O 10.7265202433 12.2985611712 5.5275233268 + H 10.9652465228 12.9989755304 6.2313059010 + H 10.9602116898 11.4813234699 6.0707777177 + O 0.4840250249 2.7071618043 6.8128886063 + H 0.6089090327 2.2376334359 7.7088811140 + H -0.2069167322 3.3785695738 6.9863867141 + O 12.9511030478 5.2851620821 17.0035788301 + H 13.4134632913 5.0186950928 17.8177721301 + H 12.1291827181 5.7402159062 17.2437153296 + O 16.5313831886 -0.0310175885 14.3697674502 + H 16.2455816357 0.4466312372 13.5120891545 + H 16.5129486187 0.6963236048 15.0755546211 + O 17.6155971888 6.8932001185 16.5937981803 + H 18.2883775616 7.5019843059 16.0909739319 + H 17.5394227700 7.3022803934 17.5197356032 + O 1.9820833636 18.3750230036 11.2491099572 + H 2.6798839842 17.9616624930 11.8155925800 + H 1.5776099125 17.6455217514 10.6579947323 + O 0.4602861320 8.5683260410 15.0491320309 + H 1.3343549206 9.0033709573 15.4205937375 + H 0.7242959330 8.3227407108 14.0939699354 + O 18.8250821111 7.6713719954 5.7990646072 + H 18.1302494743 7.1690220364 6.2664596073 + H 19.4673863435 7.0658575285 5.3005887046 + O 11.1849714135 2.8524707462 7.8110951129 + H 11.3802209326 3.6057746271 7.2282615634 + H 10.1905449918 2.7050711425 7.5917331731 + O 11.7598243703 17.7016638198 12.4757219467 + H 11.2410485714 18.5119056063 12.4563014066 + H 11.6884573264 17.2511014408 13.3641475022 + O 8.1927910764 2.8303426223 11.2356299511 + H 7.9036745576 3.2206624763 12.0615325903 + H 8.8093359813 3.4892612660 10.9263245448 + O 18.7555327538 10.3316343743 6.3075699953 + H 19.1899045382 10.3911964142 7.2007612723 + H 18.7091150040 9.3845931125 6.1871269385 + O 17.2692424699 12.1433751461 8.5702520308 + H 18.2747577437 12.1777592969 8.6519764829 + H 17.0738013178 11.8611530233 7.6673489025 + O 14.5381473711 1.8605937033 6.1407589452 + H 14.8728771716 1.4817143876 5.2549455302 + H 14.3798382079 1.0503869920 6.6746925056 + O 17.1304713328 12.1645461333 17.9537585175 + H 16.2426071497 12.4915285469 18.1004869303 + H 17.1496430203 11.6782517058 17.1159115102 + O 12.7376779383 8.5752508319 1.5786358492 + H 12.9859046030 8.7218452891 2.5538604885 + H 11.9739960061 7.9354782523 1.6749272098 + O 18.9009059894 4.2229646673 9.0702396031 + H 19.2433603720 3.3965770605 9.5497536638 + H 18.6104338492 4.7788590445 9.8298998254 + O 4.5850079644 16.6672604378 16.6361940136 + H 4.5436219535 16.2785736137 17.5242541369 + H 3.6980135813 17.1013217394 16.5226613928 + O 6.7491112144 1.1744624589 1.0152632656 + H 6.8768161632 2.1326812238 0.7877332102 + H 6.0071615380 0.9498260399 0.4192215652 + O 7.5386169643 6.2802877251 1.4693182567 + H 6.7653598847 6.3728129071 2.0807577658 + H 8.1523414068 5.6100921906 1.8896512257 + O 5.9671540558 0.5742398593 11.7604963276 + H 6.0600161048 -0.3685260295 12.0053585107 + H 6.8387132118 0.8605599720 11.3383005563 + O 14.0394041936 14.2462219545 2.1094781587 + H 13.3576102050 14.9637263534 2.2361762162 + H 14.9446089091 14.6011695405 2.2979299598 + O 9.4154908589 4.8381621717 10.1630859793 + H 8.8824516175 5.0527645771 9.3466227155 + H 10.3632689612 4.8182099832 9.9249629915 + O 6.3477973177 6.8550693785 6.1520116345 + H 7.0395810067 6.2136824329 6.4093528735 + H 6.1316387778 7.0819606341 7.1054218374 + O 3.7711521905 0.1518285662 5.3079748852 + H 3.4070900855 1.0437075716 5.0821149595 + H 2.9102773500 -0.3615346498 5.3476538298 + O 3.5257707642 17.1536772487 13.3226517200 + H 3.5307483552 17.8245275316 14.0315367946 + H 4.4391004249 17.2057859955 12.9398881122 + O 12.1921369968 2.6242756131 10.3021134916 + H 11.6609166419 2.4407826831 9.5185030981 + H 11.5890679838 3.0038009752 11.0112553784 + O 18.9149231055 15.8134210519 13.1327552267 + H 19.1630104481 16.5506065463 13.7699501525 + H 18.3099348975 16.1509946551 12.4747000988 + O 6.6241921298 2.3820735956 9.1637479865 + H 7.0175993812 2.7781441663 9.9814269676 + H 5.6531767918 2.6225076607 9.2433169508 + O 13.8057235371 15.0666884594 16.7314947820 + H 13.6808204135 14.4399669030 17.4236919292 + H 13.7395426714 14.5517202373 15.8730111370 + O 10.8451614852 16.1604671794 4.2972738404 + H 9.9670558052 16.1743537329 4.7504019752 + H 10.6713187385 15.5151751865 3.5029687332 + O 10.2857169566 15.7218696121 9.6086326576 + H 10.6176501839 15.2739037448 8.7713167912 + H 10.8988127723 15.4418512902 10.3345341151 + O 0.7830768677 16.7024811080 9.3646876779 + H 0.3853399186 16.9028562352 8.4470201063 + H 0.0034586312 16.5613951628 9.9681275725 + O 16.1939540840 14.5083507426 5.3795622985 + H 16.3861179894 14.2443935379 4.4315062634 + H 16.4779722126 15.4512032078 5.4225241097 + O 0.4039717055 4.4384409876 12.0813870656 + H 1.2198928730 4.4982107747 11.5231254450 + H 0.2120575410 3.4722897919 12.2546628832 + O 6.8306910205 7.3238001668 17.9619313760 + H 6.9083205858 7.0760119505 18.9592824359 + H 7.1449993055 8.3074350917 17.9808370403 + O 6.2625608626 3.8573021979 0.5132885702 + H 6.8589132911 4.6760477784 0.5181279277 + H 5.5866123649 4.0186909459 1.2497842680 + O 15.6803716748 3.7766500675 7.8563641982 + H 15.4015846399 2.9618070911 7.3349711532 + H 15.4519064703 3.6384634890 8.7650177207 + O 11.6368605470 13.3999614418 11.3020489655 + H 11.6424212854 13.6554329223 12.2616504984 + H 12.3889540852 12.8110837058 11.2037495278 + O 17.9244149653 13.2928019280 12.5892354880 + H 17.2314071303 13.7839800561 12.0769772027 + H 18.4157245576 14.0380171292 13.0513910849 + O 13.6658125907 13.5859164991 6.1156002939 + H 13.5898244824 12.8875885778 5.4065105227 + H 14.5888968825 13.8717777858 5.8871014142 + O 6.0491632946 13.6153940088 4.2595325811 + H 5.9859341951 14.4395600394 4.8214531686 + H 6.6549212589 13.0068506820 4.7005568002 + O 2.4393333709 9.9972089966 10.4648564025 + H 2.5928508340 10.9229342098 10.6032819518 + H 2.9667845807 9.4464686933 11.1479148949 + O 2.5049260961 5.3964993617 10.9192605154 + H 3.0103580494 4.9675623390 11.6269338236 + H 2.8251670288 5.1150891614 10.0174880350 + O 1.7292196268 15.0872762090 17.4426344050 + H 2.6435407179 14.8095152868 17.2833794628 + H 1.7036994268 16.0732676523 17.3488889349 + O 17.8132355885 18.6247984763 3.2303127248 + H 18.6138942136 18.1380580276 3.2341234779 + H 17.4970459625 18.7047114373 2.3034788258 + O 12.9464923049 1.3618627682 1.7042588206 + H 13.6445113177 1.1252020214 1.0348641328 + H 12.0910755711 0.9724080414 1.3295618125 + O 13.1764306836 16.8241119320 0.9576733801 + H 12.4193160638 16.4346543507 0.4224412678 + H 13.9349714871 17.0991948153 0.3703213482 + O 17.3990270131 17.2523734143 11.0908856978 + H 16.5150127582 16.9844572209 11.5250299586 + H 17.2959199396 18.2413973549 10.9701200522 + O 4.4421017788 18.4421720171 7.9248093595 + H 4.2143021581 18.8364802297 7.0580281090 + H 4.1491776504 19.0035347465 8.6597961410 + O 11.9496731456 17.2784864150 6.7942441722 + H 12.0556697359 16.7439158268 5.9632585933 + H 10.9927375476 17.1541640390 6.9944461186 + O 8.5167913602 0.4467332632 8.9608585953 + H 7.7172561584 1.0348433069 8.9997667799 + H 8.5660818862 0.3750646152 7.9439880579 + O 13.8576742537 5.9852574498 8.1744008315 + H 14.5022737181 5.2701490675 7.9897009099 + H 14.1150578010 6.2398025392 9.1082117248 + O 18.9683338711 7.5617492966 0.2919941062 + H 18.7481955528 7.9409955129 1.2124256709 + H 19.3550152875 8.2354945999 -0.3917689018 + O 13.5953469560 0.1666824610 11.0823949514 + H 13.0720600774 1.0144910973 10.9439252758 + H 13.1770237156 -0.2953537423 11.8414290825 + O 1.6654289476 17.7370684639 16.7176900410 + H 1.2175608376 18.0403400998 15.8721706181 + H 1.8608040877 18.4576129712 17.2793335735 + O 3.9233425259 8.3734245884 12.0873673176 + H 4.4308623062 7.8666899750 11.4353382697 + H 4.5468297790 8.9422666939 12.5077332998 + O 3.9592663946 13.1679186907 2.1865842830 + H 4.3460532923 13.4865715584 3.0346640490 + H 4.3293167801 12.2357814225 2.1138804628 + O 15.8658815126 2.7011758545 12.9232578544 + H 15.6768240387 2.6837641580 11.9515750404 + H 15.6928113046 3.6809843533 13.1196656179 + O 0.2498189042 18.5099431901 14.2372902359 + H -0.7410415683 18.8132663209 14.3040151001 + H 0.7818391654 19.1138803518 13.6413469003 + O 2.3188689161 3.2797890132 17.7796293119 + H 2.0833651248 3.9907078227 18.3886559443 + H 1.6739437658 3.4261454819 17.0699724044 + O 14.9398036644 0.2351159003 3.7351656724 + H 14.0973971353 0.6787278199 3.5454311423 + H 15.3087568569 -0.0671913740 2.8633983829 + O 3.6979966442 2.4256120932 9.1673124822 + H 3.6152041801 2.5304408765 10.1924402935 + H 3.6201185412 3.2824782367 8.6652677314 + O 11.2736066128 0.2762808188 5.0321055732 + H 11.5325979694 -0.2110910013 4.1917117618 + H 11.7070301948 -0.1345989844 5.8140307775 + O 6.3952299056 2.6603681287 5.2646073435 + H 5.5349719923 3.1706856542 5.1408065206 + H 6.3431029382 1.9385531842 4.6248268217 + O 14.4958954351 10.5870698582 13.5522197778 + H 14.3533850861 10.9301585496 12.6541229276 + H 15.5190218815 10.6085850961 13.5246518382 + O 1.1223671605 18.3678132442 6.0287783139 + H 0.7295595427 19.1952277631 6.2898799964 + H 0.5017391639 17.6150458197 6.2303343464 + O 18.4880500664 1.8100568255 12.3326358706 + H 17.6013630382 2.1529321446 12.6483120369 + H 18.3528761552 1.6586058659 11.3829052323 + O 14.6598897109 3.3137775664 10.4820757875 + H 14.6929474559 4.2202355675 10.8944404381 + H 13.7996034800 2.8884816795 10.5668149569 + O 3.9027244964 12.0573815281 6.0050721818 + H 4.5592701964 12.4425732633 6.6622569146 + H 4.1295195161 12.5444115567 5.1639100739 + O 9.1043520460 16.7805947075 6.9609367083 + H 9.0359651650 17.7515242722 6.7702414678 + H 8.9170941349 16.7193676699 7.9080782017 + O 16.3278990242 14.3743504530 10.2799372614 + H 16.9040177339 13.8285034140 9.6610453151 + H 16.4223220321 15.3067332995 9.9616625300 + O 16.2047251512 0.8942421499 10.7756552896 + H 15.2479696960 0.6748230890 10.7293379994 + H 16.3239592344 1.6544768441 10.1657299577 + O 2.3016089390 14.2321261627 9.8946809769 + H 2.3481585493 14.4829796137 10.8029484322 + H 2.2013947571 15.0470957988 9.3135557091 + O 12.7537945196 3.5843493107 14.7842466545 + H 13.4339354348 4.0926530026 14.2508607010 + H 12.6127280856 4.1757124191 15.5678392583 + O 7.7749371199 4.4110212050 13.3944622569 + H 8.1260969370 5.2951713212 13.6966950930 + H 7.4949546898 3.9142924395 14.1987758836 + O 1.0482056901 1.6958606341 9.3599794274 + H 2.0678230134 1.8199859080 8.9936082555 + H 1.1288910334 0.9479989199 9.9829142216 + O 2.5210834331 4.8741337913 8.2822377935 + H 1.5949702295 4.8615838732 8.4502197667 + H 2.7505202928 5.7617630032 7.9029961679 + O 12.0426221718 13.4568023681 14.2411151909 + H 11.9739110589 12.6785493244 14.8262056449 + H 12.9704857665 13.6239388260 13.9793678599 + O 8.2543879321 9.3793807340 16.5104602277 + H 7.3350450095 9.5939628048 16.2154162279 + H 8.7065743343 10.2649837681 16.5462167627 + O 16.2626445020 10.4912606683 5.0301763716 + H 17.1054442078 10.8514089091 5.5097451464 + H 16.1864899775 9.5268045899 5.2569774202 + O 8.8248984743 14.1948272989 14.2712077492 + H 8.0882617356 14.8676431366 14.2589895894 + H 9.6325932444 14.7634221832 14.2819695149 + O 5.1778625167 14.5423457596 10.9458386432 + H 5.8455308621 13.8305065106 11.0020416975 + H 4.3053214286 14.1888344581 10.5998816513 + O 4.4553629231 0.3399017224 14.9889789362 + H 4.7517064861 0.6754955246 15.8785383968 + H 5.2820972190 0.3504919030 14.4445407698 + O 15.6203246937 16.2539397940 18.7494694006 + H 16.6225296350 16.1777690733 18.5727438360 + H 15.2211990890 15.8803966697 17.9290628997 + O 14.6640261547 5.4100967669 12.3625484753 + H 15.6101685437 5.6471999869 12.1843456573 + H 14.1359983457 6.2496759211 12.4393065187 + O 10.5677418452 3.1666704848 13.1038564952 + H 11.2072924429 3.3046254207 13.8411246116 + H 10.1347608084 4.0451030537 12.9175748497 + 632 + i = 43, time = 43.000, E = -3625.9489788680 + O 11.7093824312 10.9149994095 9.7593120639 + C 12.9888526093 10.3137414255 10.0506668715 + H 13.2850108626 10.4735465675 11.0706052831 + C 10.7579002132 10.1364890151 10.4396307245 + H 10.8910166951 10.3248324780 11.5343280005 + H 10.6670094937 8.3269637387 9.1206170606 + C 11.1735450188 8.6200127799 10.0779713483 + O 10.8905641842 7.7217787183 11.0959474458 + H 9.8686040474 7.5785187369 11.0576977291 + C 7.2335427637 10.3533598709 9.5688330460 + N 7.6605817284 11.6902399471 9.3063990822 + C 8.9590424327 11.6125468888 9.6065794359 + H 9.5801699128 12.4841765356 9.5902465574 + N 9.4175825096 10.3979367068 10.0095691968 + N 5.8803218594 8.3728850883 9.5119910531 + C 6.9378861586 7.6806751457 9.9373022957 + H 6.7337815776 6.6557368351 10.1671560837 + N 8.1919165376 8.1947436041 10.1238069286 + C 8.3254028201 9.4868980969 9.9321143407 + C 5.9693636716 9.7814464068 9.2453809429 + N 4.8932117466 10.4675903759 8.9260084246 + H 4.0479639659 9.9353612271 8.6231721282 + H 5.0510656994 11.4514581674 8.6578861584 + H 12.9912276553 8.6498017331 8.7891796719 + C 12.6916820861 8.8199025485 9.8159484855 + O 13.4669414928 8.0530127479 10.5612019637 + H 13.2467288830 7.9810906652 11.5497571817 + C 14.0072648894 10.9453235104 9.1936014915 + H 14.9608913440 10.4271261615 9.5047535507 + H 13.9369576894 12.0402587044 9.2355584883 + O 13.7936702870 10.6686384219 7.7492093257 + H 13.6679362098 11.4938749193 7.2568192866 + O 15.6235606019 16.5740551604 15.2291254215 + H 14.7144358810 16.3527821313 15.4724901329 + H 15.6636156983 17.5356101436 14.8913159165 + O 2.3819750349 14.7097286630 12.5594589287 + H 2.8110370859 15.4809951682 13.0270763248 + H 1.4444848788 14.9892792541 12.6331199464 + O 9.3379685339 4.6597285537 3.1458129929 + H 9.7319358810 3.7879313900 3.3746759668 + H 8.6722953248 4.7989785912 3.8662948193 + O 15.4523143496 13.8278960388 14.6033106452 + H 15.8395691654 13.5976059500 15.4608215767 + H 15.5417546390 14.8549143477 14.5785972302 + O 0.7693440430 12.0362227450 4.6015981210 + H 0.4485406913 11.4144737186 5.3207572422 + H 0.7906536788 11.4689201505 3.7999342163 + O 0.8058062779 5.4906633607 4.4134435791 + H -0.0989740339 5.1223965244 4.5818667015 + H 1.2731884723 4.7410360430 3.8914831068 + O 6.7564942751 16.4717501316 14.9691180178 + H 6.4645647185 16.6201475910 14.0331588930 + H 5.9486322526 16.7678623010 15.4905279125 + O 17.9568642204 4.3304661979 17.8527873412 + H 17.4264871116 4.7621094143 18.5807519431 + H 18.2316663775 5.0806339872 17.2881468407 + O 1.7927148717 5.3733966450 0.1937543753 + H 1.0335263838 6.0892628343 0.2081687347 + H 2.2816207834 5.6766861122 0.9725476620 + O 17.2941822169 6.3428286791 12.1218818463 + H 17.1889509931 6.8439927414 12.9598255511 + H 18.1165710283 5.7151124948 12.3295788435 + O 11.1854271897 7.1822177505 4.7867696096 + H 11.5260915757 6.3924908417 4.3336103762 + H 11.8338175374 7.8572440225 4.4252812941 + O 3.0163044797 9.7075808789 0.4663167042 + H 3.4932563391 9.0465733736 -0.1288653743 + H 2.7599552109 10.5339328053 0.0275141072 + O 18.8094087923 1.9610371075 1.0417609496 + H 18.1339093448 2.4068152887 1.6092812297 + H 19.0026919331 2.6440662274 0.3234783989 + O 14.0652198785 18.6754005715 8.0093878067 + H 14.2838211395 18.4952175594 8.9291406438 + H 13.2303112757 18.0818189329 7.8297121465 + O 8.7383383823 15.3285056308 17.8299912116 + H 8.5202620086 15.5734686867 16.9125237672 + H 8.2865417196 16.1028538718 18.3763886030 + O 14.5554550001 13.3846432718 12.1484432550 + H 15.2695628323 13.4034191602 11.4472138644 + H 15.0054451760 13.1067489203 13.0391178507 + O 14.2820745956 5.5424360648 3.5927104787 + H 13.8046916523 5.0349168489 4.3366244192 + H 13.8100424497 5.3472735277 2.7932770675 + O 4.7554902726 15.5950433402 0.3242982347 + H 4.6847287168 14.6575377414 0.6996507795 + H 5.0255239790 16.0859473060 1.1452557928 + O 5.7006128515 10.4233487939 16.1171783700 + H 4.8280993270 10.0130876843 16.0582003791 + H 5.5185938379 11.4002691266 16.3175322835 + O 9.9522285793 14.2944237692 2.2058142998 + H 10.2905187739 14.3548191114 1.2267799457 + H 9.6287944358 13.3768136415 2.3208921067 + O 4.3290599886 7.8725009744 17.9675585044 + H 5.4430034322 7.7166042768 17.8708090580 + H 3.8870315816 7.0172984412 18.1392150948 + O 18.4259348087 14.9271298657 0.5070537684 + H 18.3368508339 13.9329486587 0.2972137469 + H 19.3387807664 15.0348760396 0.9600839644 + O 11.4077956618 9.6492170270 6.9417788047 + H 11.8530897793 9.4780893797 6.1126262183 + H 12.1884867945 9.8097507372 7.5329760961 + O 7.6496224438 3.1278212117 15.8713323657 + H 7.7837183410 2.1811843267 15.5071397971 + H 6.7324583681 3.1711264888 16.3237394914 + O 6.0460404567 16.6859682188 12.2103754726 + H 5.4482256861 15.8937577187 11.9057704535 + H 6.5992682052 16.7746021132 11.4578317282 + O 2.0867990407 3.5482050282 2.6848077181 + H 1.8647499666 3.9636945033 1.7732718935 + H 1.7919201890 2.6013989856 2.8593940997 + O 6.1827977365 15.8906000027 5.6672098426 + H 6.2149885103 15.6841452397 6.6414863786 + H 6.9544122533 16.5104855825 5.4383125029 + O 1.8790888239 0.7940872438 2.2344585336 + H 1.6579506732 0.0947419088 2.9755051969 + H 1.0479282764 1.2061446540 1.8437068644 + O 16.2065651795 11.4122608917 2.3238356127 + H 16.0276863753 11.4277519830 3.3243498240 + H 15.3702233461 11.4430294878 1.7787152878 + O 11.7436465799 13.9041909258 8.0934567889 + H 12.0114957702 13.6517739869 8.9740872553 + H 12.6208836205 14.0536857755 7.5542400877 + O 13.1859795825 9.3072932657 4.5946053950 + H 13.4191550816 10.1822825663 4.1529701281 + H 14.0267717481 8.7757634921 4.7852084105 + O 14.6307861376 16.1836442571 11.7519686369 + H 13.7270179127 16.3379667006 11.4646680837 + H 14.6577195303 15.2278529340 12.0416514796 + O 8.0716715645 17.4519227991 0.5518780872 + H 7.3645084389 18.1103230115 0.2459740034 + H 7.5857035088 16.8006463106 1.2022703951 + O 9.8546973614 7.2179924461 16.0168726064 + H 9.4395811728 6.5875081810 16.6827140673 + H 9.2890390309 8.0083106622 16.0517141811 + O 5.7470476711 13.0598570803 7.7359097846 + H 5.5762665976 13.9390164917 8.0642559930 + H 6.6477318079 12.8450550789 8.0115527019 + O 16.5474280274 5.3185192191 0.9046420393 + H 16.7054709111 5.2275107430 1.8696949715 + H 16.2197575284 6.2688798984 1.0208780834 + O 6.4988742926 12.7709384861 13.3647221485 + H 7.4326896187 12.9880089972 13.4926058037 + H 5.8892795531 13.3838897679 13.8782726682 + O 15.4913123291 7.7653198720 5.0668768790 + H 15.7956807065 7.0958258609 5.7849278256 + H 14.9215556520 7.1178300436 4.5072341098 + O 5.0731115178 10.4852237538 2.0533153094 + H 5.2768310095 9.7453014760 2.7012897148 + H 4.5435937111 10.0320723452 1.2930653433 + O 4.9961539904 17.1159666980 3.4792186420 + H 4.9519306216 16.6252312262 4.3594728996 + H 4.4305050443 17.8972027916 3.7522885253 + O 1.0531139303 16.8501941649 3.2221425642 + H 0.7908848201 16.1185693051 3.8224803090 + H 1.8039751530 16.4456799930 2.6901239353 + O 17.1293456868 10.1498469079 15.9736074951 + H 17.4959282132 10.2281947969 15.0624607440 + H 16.4847120468 9.4125018149 15.9930474313 + O 18.1264054372 7.7066552955 2.8274575419 + H 18.0297932458 8.3552222071 3.5263904045 + H 18.8385799765 7.0109343637 3.1114846758 + O 13.6244213701 13.2189701047 18.5612317569 + H 13.9039037021 13.2765496149 19.5169159151 + H 13.5527035054 12.2378788374 18.4680099063 + O 5.4219643766 16.0777612441 8.4724653111 + H 5.2645134374 15.8398661846 9.4485106884 + H 4.9441668541 16.9222847264 8.4010974652 + O 11.0355494767 5.8911381310 13.8590938923 + H 10.5229359870 6.5313576040 14.4560138635 + H 10.8762027605 6.2370269228 12.9433406590 + O 8.8724941811 0.2656393560 6.1331876837 + H 8.1397666373 -0.0325827158 5.4851475264 + H 9.6319592139 0.4562197447 5.5899771296 + O 5.6092954979 10.1281224390 13.1444345535 + H 5.6103901494 10.2172600675 14.1339124611 + H 5.9579691645 10.9830153371 12.7764506339 + O 11.9205664763 18.2594038008 2.8895994387 + H 11.3756462253 17.4547644203 3.0792351090 + H 12.6925212744 17.9613490139 2.2922444072 + O 11.2384329764 15.2706898464 18.7709751787 + H 11.7703497733 14.4693519917 18.4962768815 + H 10.3303127655 15.2038010055 18.2618824998 + O 7.4644291305 15.0489100578 2.1240835211 + H 8.4662766895 14.8433437714 2.2393442736 + H 7.1022132671 14.9660321069 3.0517518106 + O 16.0195600350 7.6084494242 9.4166747652 + H 15.1499462959 7.5184613716 9.9476490296 + H 16.7434829017 7.9113166031 10.0258095420 + O 7.3541379753 12.1986322239 2.0721449017 + H 6.7592319745 12.8506229991 2.4885153753 + H 6.8336981301 11.3299609149 2.2196420845 + O 1.0233377421 12.1718860824 8.4115046635 + H 1.5216843150 12.7999367628 8.9813969332 + H 1.2014832144 11.2887848196 8.7695902129 + O 3.5422857264 1.9885376360 11.5452851337 + H 4.3022197597 1.4682087252 11.9620727539 + H 2.7640926540 1.4108748569 11.4764113331 + O 3.0886778934 9.7696026246 15.8168000042 + H 2.6169464591 10.5920025245 16.1216120949 + H 2.8304739838 9.0968068265 16.5027384145 + O 12.7777143320 11.9223337262 3.5403738084 + H 12.1329031532 12.2069875737 4.1874756074 + H 13.2894419886 12.7741175435 3.1766443571 + O 16.9861213169 5.0573746041 3.5088263581 + H 17.1558918355 4.0739469857 3.6751281295 + H 16.0274298332 5.1068270553 3.7123625634 + O 5.2422621582 2.6430695612 17.4747166561 + H 5.4285708008 3.3296224302 18.1687252647 + H 4.2277713369 2.6524112145 17.4014141593 + O 4.7770515507 4.4674998806 3.1423727125 + H 4.6436687329 5.1159247589 3.8880963192 + H 3.9525269022 3.9089329375 3.2042654180 + O 11.7069059087 6.0245584320 1.9373004428 + H 11.9283123700 5.2877731193 1.2739203686 + H 10.8864709238 5.7200410018 2.3860566945 + O 12.5558218770 8.0121240754 15.7010137207 + H 11.5947699706 7.8973529559 15.9511509939 + H 12.9642446409 7.3536507919 16.2331595092 + O 2.0707357752 12.1205819546 17.1172771461 + H 1.5898365311 12.9649001918 17.2698651886 + H 3.0010589167 12.4653882243 17.2763587832 + O 6.2122501138 9.2929638051 4.3625454714 + H 5.8202340655 10.0352178545 4.8058782963 + H 5.8080615327 8.5215619169 4.9058530744 + O 12.5761083429 1.7675200229 16.7237225543 + H 12.5582776210 2.1601230323 15.7676135571 + H 11.7100627159 1.3650812241 16.8664987024 + O 15.8354680812 18.7294060178 1.0588851428 + H 15.6500361622 17.8292391904 0.6644316858 + H 15.4544878417 19.3021103588 0.3592452469 + O 7.6567804906 12.1267538431 5.5341188109 + H 8.6103938314 12.2900613171 5.4435664012 + H 7.5624368303 11.1269489750 5.4277287413 + O 9.3687229602 4.8592406946 17.6320544525 + H 9.8370069595 4.3360160415 18.3540625436 + H 8.8695152513 4.1218714034 17.1285050126 + O 11.2835545640 2.7694754469 3.9656175757 + H 11.5586740092 1.8422868883 4.2618336828 + H 12.0604297966 3.3330913495 4.2720250451 + O 18.6634656269 16.3496053482 6.8569991024 + H 17.6917708126 16.3875424627 6.6707555374 + H 18.9985145695 15.5143231034 6.4048200372 + O 14.6596738306 1.6161872856 18.3615517415 + H 15.3885108753 1.7135705027 17.7343619038 + H 13.8692980136 1.3425624832 17.8442356633 + O 16.3799386648 17.4967240446 5.7244243929 + H 15.4332839339 17.6379594702 5.8871191404 + H 16.5825390930 17.8700937497 4.7964017992 + O 7.9611620016 17.2140338644 10.5599227712 + H 8.1693757517 17.8883460713 9.8359547210 + H 8.6807482285 16.5280376788 10.3913033469 + O 17.9376539866 9.3072445509 10.8440822577 + H 18.8931574086 9.3258475252 10.9505403967 + H 17.6958796557 9.9840962132 10.1096846022 + O 13.9820432639 4.4221315310 0.4773332165 + H 14.9192653938 4.7474562270 0.6176916556 + H 14.0953142591 3.4872866611 0.3208815604 + O 3.1586331460 9.5144536531 4.9981843835 + H 3.3432850401 10.3358694097 5.5684854586 + H 2.5873507087 9.8399983754 4.2577467866 + O 8.3694038431 3.0658714313 7.1803955660 + H 7.6273817573 2.8639477012 7.8182051902 + H 8.0087858905 2.9710694011 6.2522049554 + O 11.2005291694 3.2330010031 0.5559883258 + H 11.7575822070 3.0828616855 1.3851458431 + H 11.7440245555 3.0512161331 -0.2537397382 + O 3.0106336231 7.9024179999 7.0876535083 + H 2.0716476467 8.0958567343 7.2036912175 + H 3.1575580439 8.5118206551 6.3697194295 + O 7.3197424056 18.5443801601 4.0874449951 + H 7.8176049049 18.9291945163 3.3384814094 + H 6.4545428544 18.2846095270 3.8297294703 + O 14.1486994594 10.7051200077 0.3066785076 + H 14.6517877115 10.0826794825 -0.2513831500 + H 13.3508070614 10.2107963328 0.7340350503 + O 1.1586419379 7.5828353530 12.4332331378 + H 1.2188481656 6.6444234372 12.6672134049 + H 2.0709960376 7.9454640881 12.1394154994 + O 11.7628431603 11.5977204170 16.2179438724 + H 12.0209071001 10.6701427616 16.0624069714 + H 10.8362094840 11.5782661174 16.6299024324 + O 8.2763421836 5.5851813053 7.4809545593 + H 8.4149353151 4.6209328588 7.2266022926 + H 9.1501772569 5.9811924488 7.3023645774 + O 7.7417342962 0.3170793913 14.5523724664 + H 8.2662821100 0.7114881264 13.8236090679 + H 7.9860771989 -0.6443461612 14.5761586515 + O 12.9173344996 4.4034743874 5.5427052281 + H 12.4580817291 4.9267644463 6.2255006260 + H 13.3129560528 3.5484249970 5.9042772570 + O 4.0406054236 6.4190204403 4.9431449216 + H 4.8044227569 6.4573015138 5.5428476290 + H 3.2889724385 6.5882179610 5.5430018984 + O 17.8457876943 2.3069014403 4.2605910605 + H 18.2056448098 2.2657535886 5.1871966052 + H 18.0129209375 1.3741762660 3.7940908378 + O 17.0512582641 6.1827635405 7.1714593143 + H 16.8655492413 5.2467540400 7.5146071192 + H 16.5155907830 6.7769266486 7.8012836582 + O 16.7141249524 14.4439986739 2.5389982239 + H 17.0063067243 13.5025375200 2.4441052864 + H 17.2084159304 14.8618241568 1.8069397282 + O 13.5534208448 7.9997868651 13.1017932160 + H 14.0541081499 8.7182260947 13.5772324202 + H 12.9472615506 7.5656836478 13.7389059236 + O 2.0380165211 14.9029144788 1.4692234640 + H 2.6268378793 15.3727977132 0.8378017652 + H 2.6485687162 14.2147126780 1.9037708973 + O 16.4094492550 2.4955799586 16.5033705708 + H 17.1233910421 2.9818496742 16.9839945609 + H 16.2121291828 3.1446433276 15.7769120162 + O 17.2244388906 10.6873326669 13.2151614247 + H 17.8161296878 10.1011825008 12.6918208178 + H 17.3459562912 11.6490924328 13.0029027964 + O 9.9199103482 0.5974158810 12.1608972538 + H 9.8650734579 1.5857464718 12.4113688004 + H 9.5501834752 0.4791455509 11.2459002549 + O 2.5056579917 6.8079105749 2.4325701310 + H 3.0037823763 6.9568080777 3.2824505993 + H 2.1519016944 7.6963807273 2.1711350300 + O 8.4174422330 9.5107464082 6.4995578769 + H 8.0794493385 8.8484673254 5.8485866997 + H 9.3637917572 9.2346630318 6.7657324245 + O 2.9384479305 15.3180557564 7.0714854859 + H 3.5590972772 14.9830983889 7.7605867696 + H 3.1445003187 16.2685829412 6.9352859492 + O 15.7129339493 8.1403922817 0.7736941866 + H 14.7283511973 8.3404869698 0.9684130986 + H 16.2296972073 8.8312082118 1.2712838018 + O 3.1338992048 3.2866159097 5.4348267004 + H 2.5911966287 3.1465570712 6.2694679278 + H 2.9136879586 4.1777567587 5.1221225226 + O 6.9299616180 13.0089030411 18.4736262097 + H 7.4595522214 13.8522382576 18.3458636815 + H 7.1199025204 12.6874283126 19.3574656337 + O 2.6512228285 0.5591032876 18.3204710851 + H 2.7793602092 0.4191069450 19.2859839295 + H 2.5210308957 1.5272868303 18.1437819196 + O 15.7838220356 5.0561738328 15.2456388619 + H 16.4079052365 5.7985608155 15.4966065698 + H 14.8727904446 5.4077269315 15.2973582705 + O 0.3868884490 9.9575371942 17.6495335390 + H -0.4306244209 9.9553191868 17.0719550805 + H 0.9031903443 10.8065968518 17.5010944046 + O 11.1931069757 6.1454084125 7.3363573534 + H 11.9079311473 6.2326052246 8.0045755698 + H 11.2496772080 6.9510421397 6.7281431604 + O 11.1240985442 15.8321909683 14.7269954551 + H 11.5179941423 14.9590677908 14.5763272409 + H 11.4716377641 16.1844236393 15.5548608348 + O 0.9904190535 14.6959711991 5.0888199737 + H 0.6914327895 13.7389600028 4.9086219704 + H 1.7900255304 14.6333129295 5.6534135366 + O 9.1543194490 12.0795195117 16.5997602353 + H 9.0776506721 12.6862888322 15.7871543920 + H 8.3751225049 12.3454259589 17.2215644292 + O 18.0994856710 9.9449375028 1.3526081016 + H 18.1894466488 10.5597134249 0.5415818028 + H 17.4057361262 10.4224310999 1.8955167166 + O 4.6771318573 12.8776436088 17.0740838757 + H 5.4292903967 13.1000756382 17.6718524325 + H 4.8043186624 13.4852958386 16.3244381144 + O 4.4512596311 13.9812909251 14.6005232755 + H 3.8062638444 13.8449990453 13.8149735309 + H 4.6276293300 14.9760628767 14.6622691267 + O 10.3457044860 0.2259661181 0.2898381534 + H 9.6150746431 -0.3139436631 0.6639990199 + H 10.0856041574 1.1563520043 0.3597816431 + O 1.3232791465 9.9155794993 2.7676976147 + H 0.4880270980 9.8191030438 2.2261226054 + H 2.0660186490 10.0763785328 2.0737238921 + O 10.7282022113 12.3022768878 5.5297446129 + H 10.9813446217 13.0010292150 6.2334679701 + H 10.9657474436 11.4638214038 6.0970186861 + O 0.4833396858 2.7034137684 6.8160934151 + H 0.6214620030 2.2446945657 7.6953111991 + H -0.1976403473 3.3701784528 6.9660157222 + O 12.9579561818 5.2891195870 16.9994157449 + H 13.4037037006 5.0060176250 17.8293416900 + H 12.1254240690 5.6980597333 17.2448990377 + O 16.5315924461 -0.0270132193 14.3718938838 + H 16.2277592020 0.4452355195 13.5158216664 + H 16.5092938419 0.7122078208 15.0558597351 + O 17.6135425188 6.8963923482 16.5930134923 + H 18.2689786945 7.4990499650 16.0663654320 + H 17.5817659443 7.3181799847 17.5061009751 + O 1.9855171231 18.3717922626 11.2470892247 + H 2.6723108628 17.9606856846 11.8294913508 + H 1.5745194423 17.6354776434 10.6484798785 + O 0.4548009723 8.5604796515 15.0442999982 + H 1.3097893683 9.0145211627 15.4213512724 + H 0.7107576829 8.3249102095 14.0900408161 + O 18.8250128098 7.6727336034 5.7980884448 + H 18.1286503731 7.1526290081 6.2825066620 + H 19.4701052949 7.0875240615 5.2890388494 + O 11.1812948715 2.8496233833 7.8120530187 + H 11.4006234575 3.5979228104 7.2313880681 + H 10.1903811139 2.7009128582 7.5506059703 + O 11.7598691188 17.7011328281 12.4768301867 + H 11.2172238386 18.5119038074 12.4677546499 + H 11.6807339754 17.2254311201 13.3686720494 + O 8.1917794405 2.8264781550 11.2287991761 + H 7.8947232912 3.2253752090 12.0863068877 + H 8.8200801742 3.5296802810 10.9207208845 + O 18.7585972346 10.3289283150 6.3061651753 + H 19.1656639670 10.4220801092 7.1903589341 + H 18.6958787382 9.3704619492 6.1788921049 + O 17.2672970786 12.1484267595 8.5716615411 + H 18.2957701294 12.1964532596 8.6410181014 + H 17.0646932544 11.8733986056 7.6676052505 + O 14.5361042092 1.8645187935 6.1378020250 + H 14.9172058990 1.4674284280 5.2544193504 + H 14.3837935764 1.0372337078 6.6932664343 + O 17.1254849283 12.1676862957 17.9582208614 + H 16.2282335822 12.5055410979 18.0986299674 + H 17.1738942094 11.6852315994 17.0864222413 + O 12.7360605094 8.5794136959 1.5757889744 + H 12.9902492400 8.7272956466 2.5619350157 + H 11.9670762697 7.9301424860 1.6756643734 + O 18.9009179506 4.2185323350 9.0678235720 + H 19.2338486566 3.3831161328 9.5534769249 + H 18.5865959664 4.7718910413 9.8236089181 + O 4.5838231188 16.6723621102 16.6303940662 + H 4.5353590532 16.2716130451 17.5537324328 + H 3.7012434389 17.1251366763 16.5192248218 + O 6.7456436186 1.1661994565 1.0163165303 + H 6.8939900211 2.1499070583 0.7854986471 + H 6.0255981267 0.9620145884 0.3991494514 + O 7.5329440160 6.2820723207 1.4644213732 + H 6.7802811992 6.3659823680 2.0731066638 + H 8.1580300568 5.6358025349 1.8806307088 + O 5.9715847251 0.5747345272 11.7585721802 + H 6.0904025200 -0.3643523808 12.0241971979 + H 6.8325561923 0.8499455544 11.3322727533 + O 14.0422668912 14.2497287103 2.1024780805 + H 13.3770940752 14.9486319893 2.2415917330 + H 14.9802112714 14.6008137312 2.3130069853 + O 9.4141256313 4.8400644777 10.1708310422 + H 8.8926470958 5.0598112803 9.3402425835 + H 10.3623698312 4.8246602520 9.9400031904 + O 6.3481599293 6.8490035561 6.1605619870 + H 7.0462236823 6.1904016525 6.4512107335 + H 6.1239560365 7.0912586197 7.1031678148 + O 3.7803348519 0.1511238535 5.3013404098 + H 3.4177816904 1.0260362100 5.0535762333 + H 2.8979783414 -0.3649916165 5.3522845843 + O 3.5239640838 17.1533740081 13.3184750637 + H 3.5349823137 17.8501855797 14.0600200263 + H 4.4443127613 17.2292775234 12.9518494225 + O 12.1884998368 2.6198250100 10.3011154861 + H 11.6634347376 2.4327698169 9.4508346813 + H 11.5668461407 2.9977529172 10.9954102880 + O 18.9129143996 15.8155561796 13.1245730070 + H 19.1567442862 16.5802529371 13.7747962858 + H 18.2931727921 16.1521451691 12.4578538797 + O 6.6239462963 2.3780536252 9.1618897749 + H 7.0594778162 2.7797504522 9.9852095871 + H 5.6424022151 2.6022982010 9.2401885568 + O 13.8133024151 15.0652683772 16.7290725947 + H 13.6950120953 14.4497903328 17.4291620568 + H 13.7367978392 14.5535367154 15.8830121378 + O 10.8467004021 16.1643078971 4.3027782795 + H 9.9634960681 16.1393140906 4.7441145158 + H 10.6528229510 15.5184314822 3.5068561155 + O 10.2883314141 15.7219825975 9.6161635336 + H 10.6184073961 15.2546973965 8.7671938266 + H 10.9253821535 15.4542401043 10.3135171588 + O 0.7811771284 16.7060711593 9.3667935810 + H 0.3973510913 16.9185099952 8.4275645716 + H 0.0001075893 16.5612441426 9.9536142231 + O 16.1909268318 14.5047727588 5.3777552212 + H 16.3738690723 14.2232494303 4.4186383605 + H 16.4613106232 15.4440496710 5.4047769400 + O 0.3990597394 4.4424306444 12.0820243939 + H 1.2341999399 4.5205538424 11.5276951996 + H 0.1909633341 3.4500835271 12.2592195840 + O 6.8358989809 7.3280244861 17.9618615492 + H 6.8976178594 7.0977943239 18.9502144557 + H 7.1698893288 8.3010433559 17.9967882897 + O 6.2574175132 3.8573706105 0.5136973017 + H 6.8605656092 4.6843071424 0.4888020373 + H 5.5807299205 4.0152536898 1.2431773237 + O 15.6823928833 3.7798907136 7.8494533901 + H 15.3858117538 2.9577488152 7.3459013120 + H 15.4284497275 3.6407582328 8.7902865825 + O 11.6334154485 13.3950250726 11.3045920468 + H 11.6560868398 13.6351296289 12.2364745687 + H 12.4010326588 12.8298017737 11.1955060429 + O 17.9268165801 13.2870805302 12.5899562874 + H 17.2765937744 13.7819384898 12.0531386330 + H 18.4233049735 14.0158451614 13.0541710691 + O 13.6640597378 13.5898413681 6.1143266805 + H 13.5849017768 12.8690956583 5.4205386481 + H 14.6179592305 13.8575213464 5.9073728391 + O 6.0502434069 13.6193912368 4.2572683854 + H 5.9604174833 14.4413096971 4.8356507021 + H 6.6481005512 13.0266212060 4.7024090448 + O 2.4404472107 10.0009408469 10.4604558465 + H 2.6261585893 10.9255514355 10.6133389962 + H 2.9524932807 9.3989386558 11.1450736465 + O 2.5132852910 5.3955384577 10.9167953662 + H 3.0397065494 4.9821597651 11.6165458320 + H 2.8178923963 5.1005143841 9.9830121822 + O 1.7305244924 15.0873643919 17.4369366102 + H 2.6392295284 14.8054676980 17.2905474972 + H 1.7066246374 16.1069841626 17.3755811820 + O 17.8096644973 18.6325666226 3.2301889052 + H 18.6396294324 18.1236332139 3.2291106386 + H 17.5118045801 18.7001229456 2.3090357261 + O 12.9452890400 1.3616932007 1.7035796094 + H 13.6287381658 1.1451798297 1.0318930962 + H 12.0881935001 0.9742351705 1.3404198400 + O 13.1766364859 16.8241956630 0.9545342412 + H 12.4221044827 16.4143549970 0.4092262775 + H 13.9429296806 17.1148900777 0.3766444882 + O 17.3951020154 17.2558139114 11.0778538597 + H 16.5129681956 16.9792155621 11.5222113975 + H 17.2637277635 18.2304443498 10.9448848385 + O 4.4389227562 18.4316832054 7.9276264565 + H 4.2292520440 18.8441748403 7.0364434856 + H 4.1630566903 18.9940508096 8.6545092368 + O 11.9460073754 17.2782942010 6.8038676219 + H 12.0412794331 16.7544789876 5.9691259595 + H 10.9716298277 17.1535782309 7.0144034736 + O 8.5184582979 0.4440866857 8.9682270237 + H 7.7042606435 1.0348277401 9.0082909983 + H 8.5315695871 0.3791047512 7.9472057818 + O 13.8577562508 5.9798498214 8.1792214576 + H 14.5433120313 5.2675762795 7.9789226727 + H 14.1115627679 6.2159380208 9.1107925828 + O 18.9718241031 7.5604282282 0.2898761993 + H 18.7456624367 7.9168130605 1.2218218768 + H 19.3338928203 8.2177918147 -0.4158274586 + O 13.5941407370 0.1654430996 11.0724034521 + H 13.0910575734 1.0100995317 10.9687094028 + H 13.1618842648 -0.3077808425 11.8421324462 + O 1.6722059140 17.7371489504 16.7238417542 + H 1.2251267873 18.0343281310 15.8702756106 + H 1.8547887790 18.4744153880 17.3017747785 + O 3.9272559166 8.3747506211 12.0912487493 + H 4.4629880966 7.9039793929 11.4490710160 + H 4.5688231621 8.9568050922 12.5224759066 + O 3.9612877221 13.1677504097 2.1824218584 + H 4.3366902823 13.4733990371 3.0664621355 + H 4.3423437586 12.2169353392 2.1242929590 + O 15.8685714093 2.7023672225 12.9278932780 + H 15.6697027862 2.7035865368 11.9797016518 + H 15.7345459157 3.6683787088 13.1559536053 + O 0.2472731300 18.5130245080 14.2379755289 + H -0.7402738057 18.8232070767 14.3069655596 + H 0.7590774184 19.1014575573 13.6300605942 + O 2.3226161065 3.2800908804 17.7773646016 + H 2.0802895982 3.9773619921 18.3984020637 + H 1.6661177491 3.4318118481 17.0834789853 + O 14.9426035553 0.2331862670 3.7403228485 + H 14.1095952248 0.6577883716 3.5280990840 + H 15.3099809658 -0.0835074627 2.8566741238 + O 3.6928208937 2.4308291024 9.1723262408 + H 3.5901482333 2.5156024416 10.1548824776 + H 3.6152458997 3.2739218293 8.6644223868 + O 11.2712898027 0.2691681337 5.0247616789 + H 11.5234652037 -0.2075875991 4.2300616331 + H 11.7076943876 -0.1497622047 5.8099631358 + O 6.4028409284 2.6636238735 5.2683780652 + H 5.5535848514 3.1762082927 5.1373732864 + H 6.3323819548 1.9369981100 4.6370155805 + O 14.4959810358 10.5897869220 13.5539067337 + H 14.3642924924 10.9397534057 12.6639370153 + H 15.5272887498 10.5922423380 13.5238066951 + O 1.1303035507 18.3783620129 6.0336002717 + H 0.7187123275 19.1838007985 6.3188008911 + H 0.5045284294 17.6163475461 6.2600937380 + O 18.4894945823 1.8164450423 12.3358172531 + H 17.5795475260 2.1572747580 12.6393997106 + H 18.3458301829 1.6921512915 11.3815872458 + O 14.6670518272 3.3199838124 10.4770064834 + H 14.6720802308 4.2335486269 10.8955747136 + H 13.7940478850 2.8526390376 10.5766762944 + O 3.9074551764 12.0582839672 6.0065315402 + H 4.5495457780 12.4459847914 6.6744341363 + H 4.1426917851 12.5229676697 5.1730663646 + O 9.1107570747 16.7775974581 6.9602678629 + H 9.0320927283 17.7633778099 6.7723611696 + H 8.9209469164 16.7222783658 7.9009259570 + O 16.3261985027 14.3776663091 10.2753394905 + H 16.9325806582 13.8439650353 9.6625272985 + H 16.4172240113 15.2986856628 9.9450590039 + O 16.2065765578 0.8913120215 10.7756604948 + H 15.2206944894 0.6809781850 10.7386461939 + H 16.3090019482 1.6311883389 10.1619553130 + O 2.3022493912 14.2351102515 9.8872212125 + H 2.3455021838 14.4800878065 10.8061193819 + H 2.2177965652 15.0676645856 9.3232924845 + O 12.7520944674 3.5828788006 14.7842685484 + H 13.4435940464 4.0804816761 14.2660786375 + H 12.6259663567 4.1735357366 15.5885853583 + O 7.7805161699 4.4037573783 13.3896185051 + H 8.1072655327 5.2910436719 13.6552804547 + H 7.4822878628 3.8923634013 14.2060507485 + O 1.0508133630 1.6878797535 9.3495130012 + H 2.0704219641 1.8029464401 8.9969695106 + H 1.1171254275 0.9761472645 9.9907408917 + O 2.5232039083 4.8752017572 8.2837092284 + H 1.5554612597 4.8603970007 8.4422332492 + H 2.7590586976 5.7527694246 7.8849854142 + O 12.0455162673 13.4579650356 14.2423655450 + H 11.9508104174 12.6450200886 14.8152252700 + H 12.9716539461 13.5907476554 13.9889057205 + O 8.2588917594 9.3761441654 16.5153824465 + H 7.3372727065 9.6086560595 16.2047901156 + H 8.7289327051 10.2412551520 16.5584400314 + O 16.2659428452 10.4879681256 5.0307120402 + H 17.0981726951 10.8378096076 5.5175666339 + H 16.1821511211 9.5457854405 5.2582001355 + O 8.8203950162 14.1912825623 14.2709299739 + H 8.1054048128 14.8862612353 14.2749550389 + H 9.6486129901 14.7383461209 14.2688890113 + O 5.1791079774 14.5469995451 10.9473677268 + H 5.8391239577 13.8354097773 11.0047327191 + H 4.2913435262 14.2031970054 10.5985754578 + O 4.4560084332 0.3413192801 14.9967164098 + H 4.7301547527 0.6718751439 15.8801967122 + H 5.2728174839 0.3865269361 14.4423838516 + O 15.6249340017 16.2594935481 18.7434673405 + H 16.5950405293 16.2060969485 18.5541001507 + H 15.2391519059 15.8768139479 17.9496195016 + O 14.6676827642 5.4116974439 12.3582486040 + H 15.6201995965 5.6403118277 12.1914140428 + H 14.1400929015 6.2716978753 12.4023055467 + O 10.5736884244 3.1705724316 13.0991758236 + H 11.2029697743 3.3238071130 13.8398188493 + H 10.1278600663 4.0453071552 12.9151404248 + 632 + i = 44, time = 44.000, E = -3625.9572074733 + O 11.7111736084 10.9154795968 9.7534780530 + C 12.9950140816 10.3095875174 10.0448069480 + H 13.2675560482 10.4840906583 11.0767980730 + C 10.7511512892 10.1362254299 10.4353140064 + H 10.9118628009 10.3132694247 11.5344121401 + H 10.6651366152 8.3113599811 9.1300728528 + C 11.1723684236 8.6257134229 10.0793996429 + O 10.8863454173 7.7252344187 11.0925879538 + H 9.8789604598 7.5856775912 11.0461835860 + C 7.2249218262 10.3525819953 9.5670527703 + N 7.6572388624 11.6924713167 9.3052431756 + C 8.9581937106 11.6109847218 9.6067544263 + H 9.5736501523 12.4800069023 9.5636903572 + N 9.4194945756 10.3954059718 10.0112333748 + N 5.8766271060 8.3854167868 9.5138973063 + C 6.9374803491 7.6720836401 9.9372041470 + H 6.7430842708 6.6554890648 10.1831042160 + N 8.1953511859 8.1938671340 10.1285323212 + C 8.3284809832 9.4919784553 9.9384129709 + C 5.9576948583 9.7752565673 9.2421036759 + N 4.8928754661 10.4554560502 8.9264677149 + H 4.0331561483 9.9298491633 8.6377487757 + H 5.0602492761 11.4634195151 8.6639832959 + H 12.9766455055 8.6396519393 8.7604666911 + C 12.6932142060 8.8268558704 9.8095714425 + O 13.4655476067 8.0520239004 10.5606819783 + H 13.2568948530 7.9559051777 11.5647533622 + C 14.0140276330 10.9381662610 9.1943175907 + H 14.9618703166 10.4300306817 9.4925145580 + H 13.9431908866 12.0336357535 9.2674279594 + O 13.7915363250 10.6712220781 7.7558885037 + H 13.6894894909 11.5115234944 7.2893429477 + O 15.6233446905 16.5718017964 15.2287230973 + H 14.7186127464 16.3545134216 15.4863998725 + H 15.6563617657 17.5312025153 14.8960863017 + O 2.3845332266 14.7043393867 12.5674197538 + H 2.8024213883 15.4753467044 13.0459767022 + H 1.4188728678 14.9912295444 12.6485208029 + O 9.3309139422 4.6608247482 3.1403358460 + H 9.7381634304 3.7531564643 3.3731113138 + H 8.7150779193 4.8159883890 3.8826020627 + O 15.4468679401 13.8284847875 14.6050268121 + H 15.8348208600 13.6074392375 15.4574121031 + H 15.5331086929 14.8623713144 14.5753262625 + O 0.7689408023 12.0359220477 4.6008189363 + H 0.4231763557 11.4064106003 5.3346135537 + H 0.7723119298 11.4726658434 3.8054636306 + O 0.8059992551 5.4880680340 4.4168430035 + H -0.0862055447 5.1180764343 4.5740464424 + H 1.2935545033 4.7489354895 3.8749961356 + O 6.7600829308 16.4706226345 14.9644182237 + H 6.4662291521 16.6283007420 14.0179083931 + H 5.9398480790 16.7765357912 15.5027490175 + O 17.9599334835 4.3324515863 17.8576542669 + H 17.4182818374 4.7923736213 18.5778210286 + H 18.2515051808 5.0793419453 17.3081206049 + O 1.7952517532 5.3681150235 0.1929918824 + H 1.0540530126 6.1082340228 0.2249716479 + H 2.3062946372 5.6981565535 0.9955468002 + O 17.2891494207 6.3433221963 12.1249701372 + H 17.1924774651 6.8260649167 12.9514072168 + H 18.1112047773 5.7019856707 12.3508186808 + O 11.1883819392 7.1874779953 4.7893594264 + H 11.5192123266 6.4038409150 4.3217582276 + H 11.8167350467 7.8654325145 4.4286393014 + O 3.0193367065 9.7095801093 0.4711644929 + H 3.4927128318 9.0334389562 -0.1195371226 + H 2.7750727772 10.5260765952 0.0438237693 + O 18.8081246372 1.9613199959 1.0476539361 + H 18.1470894579 2.4125361765 1.5975773513 + H 19.0160458725 2.6416662253 0.3531133592 + O 14.0750359624 18.6726937701 8.0118036907 + H 14.2703565034 18.4737127483 8.9445019313 + H 13.2293120423 18.0901338255 7.8297791311 + O 8.7352805057 15.3330167535 17.8261921724 + H 8.5208213321 15.5618434840 16.9045828764 + H 8.2979255411 16.1389043907 18.3745799244 + O 14.5610871020 13.3916715894 12.1423406183 + H 15.2797609804 13.3949225842 11.4667713131 + H 14.9928702714 13.0933839333 13.0477448967 + O 14.2936266847 5.5313843648 3.5957068687 + H 13.7886415383 5.0111822032 4.3482155463 + H 13.8012141771 5.3373369180 2.7993670707 + O 4.7501334425 15.5964483945 0.3203369696 + H 4.6883311817 14.6666285282 0.6936965249 + H 4.9994895426 16.0850812824 1.1414264386 + O 5.7049358902 10.4279654509 16.1202368988 + H 4.8226933488 9.9806877203 16.0776264190 + H 5.5253834281 11.3985331225 16.3146853194 + O 9.9410970267 14.2983335435 2.2050570129 + H 10.3150036524 14.3491473010 1.2662019222 + H 9.6684207529 13.3703534629 2.3206714830 + O 4.3310131493 7.8693200917 17.9714328270 + H 5.3986369576 7.7311028427 17.8917472881 + H 3.8749249113 7.0424366621 18.1514855240 + O 18.4229167589 14.9218579310 0.5099917250 + H 18.3430792898 13.9482476293 0.3215337867 + H 19.3275946673 15.0350567237 0.9792890000 + O 11.4042883568 9.6483568266 6.9391595607 + H 11.8667071013 9.4790298017 6.1165494048 + H 12.1848433379 9.8167123122 7.5577225893 + O 7.6455448007 3.1267941398 15.8672053435 + H 7.7832345258 2.1804740008 15.5260748276 + H 6.7300561143 3.1757032934 16.3105382338 + O 6.0356523791 16.6890835941 12.2091997710 + H 5.4251689640 15.8962769458 11.8855706741 + H 6.6196770111 16.7896785155 11.4531320274 + O 2.0875430738 3.5441336825 2.6824300808 + H 1.8814016559 3.9587376226 1.7873700033 + H 1.8079750416 2.6061798267 2.8535376669 + O 6.1823654289 15.8936460896 5.6676593237 + H 6.2033343414 15.6804020344 6.6607798608 + H 6.9521272472 16.5044340469 5.4638967203 + O 1.8720843169 0.7965076387 2.2412744030 + H 1.6402134606 0.0858192614 2.9413451047 + H 1.0323526459 1.1776203178 1.8306770637 + O 16.2043391662 11.4160845597 2.3234652890 + H 15.9958087442 11.4237291606 3.3410989543 + H 15.3903163539 11.4402600459 1.7572960254 + O 11.7466975999 13.9005585889 8.0891448785 + H 12.0381485925 13.6581969968 8.9786706006 + H 12.6113812754 14.0533533818 7.5489792665 + O 13.1881364299 9.3169436135 4.5949486801 + H 13.4200252919 10.1880999515 4.1625214938 + H 14.0247048812 8.7882086331 4.7999517964 + O 14.6387560527 16.1836699560 11.7538849290 + H 13.7404649749 16.3341964484 11.4555456596 + H 14.6636897514 15.2367140381 12.0425166476 + O 8.0753628554 17.4498853728 0.5516190598 + H 7.3737316916 18.0823799810 0.2357075091 + H 7.6101913144 16.8068146156 1.1922828490 + O 9.8600015835 7.2160997206 16.0171028546 + H 9.4449777306 6.5734218162 16.6880901744 + H 9.2886171532 8.0451659113 16.0542188419 + O 5.7419012840 13.0610126738 7.7345138949 + H 5.5633800495 13.9387606347 8.0951380052 + H 6.6761110645 12.8374002874 8.0169962747 + O 16.5510872349 5.3204154470 0.9036384319 + H 16.6863753171 5.2379016648 1.8435488274 + H 16.2492726012 6.2962780180 0.9964162755 + O 6.5010080380 12.7741376126 13.3594943987 + H 7.4219538170 12.9909609862 13.5045309242 + H 5.8937095845 13.3836847959 13.8544291994 + O 15.4907946250 7.7714023948 5.0644448815 + H 15.7946313868 7.1043318195 5.7579692405 + H 14.9143051011 7.1279356463 4.5213898556 + O 5.0759752806 10.4806742047 2.0553802727 + H 5.2748990045 9.7543968973 2.6854434734 + H 4.5377378477 10.0344427868 1.2947517794 + O 4.9945501343 17.1140406286 3.4729480831 + H 4.9534567923 16.6293330010 4.3572376732 + H 4.4258314338 17.8838003187 3.7432618092 + O 1.0504903387 16.8493953480 3.2265606433 + H 0.7784865750 16.1110680378 3.8314195191 + H 1.7899564942 16.4331460933 2.6987035717 + O 17.1273514972 10.1419928544 15.9743552839 + H 17.5083989341 10.2264112821 15.0383493077 + H 16.4960912297 9.4164855341 15.9783071230 + O 18.1269784059 7.7024229790 2.8274955609 + H 18.0511627360 8.3458683215 3.5126838014 + H 18.8174790262 7.0294960434 3.1306536580 + O 13.6172578948 13.2155340882 18.5643722482 + H 13.9178948826 13.2516399748 19.5364445030 + H 13.5654130628 12.2329148844 18.4531148790 + O 5.4198157212 16.0818184452 8.4731836305 + H 5.2844486814 15.8566052020 9.4782271021 + H 4.9260467471 16.9588388682 8.4244788226 + O 11.0418946706 5.8926896607 13.8629947541 + H 10.5345161383 6.5439084454 14.4544301167 + H 10.8863443755 6.2271697049 12.9615604776 + O 8.8703244486 0.2614868842 6.1323017776 + H 8.1585262702 -0.0532914580 5.4874297469 + H 9.6277028761 0.4674407578 5.5796780011 + O 5.6153349288 10.1295913280 13.1461412418 + H 5.6282929257 10.2281634726 14.1326662216 + H 5.9470437451 10.9913740094 12.7714570414 + O 11.9143758335 18.2614562722 2.8898982137 + H 11.3653823537 17.4912874586 3.0889949366 + H 12.6880459918 17.9348190892 2.3057906735 + O 11.2297358106 15.2640370714 18.7779771421 + H 11.7727146575 14.4785886982 18.5061259295 + H 10.3160157310 15.2015602609 18.2717710954 + O 7.4654949486 15.0487477390 2.1283154182 + H 8.4587661517 14.8449437783 2.2269180107 + H 7.1008726778 14.9397523831 3.0332062012 + O 16.0161086906 7.6114392777 9.4178015612 + H 15.1557878337 7.5155143114 9.9600131862 + H 16.7286012010 7.9311792385 10.0130773103 + O 7.3560535021 12.2003512708 2.0672341337 + H 6.7579462431 12.8579555387 2.4657978415 + H 6.8426453859 11.3340706614 2.2566002223 + O 1.0256952626 12.1703857564 8.4218220507 + H 1.5162307903 12.7684925150 9.0016414246 + H 1.1648284923 11.2867694423 8.7707403189 + O 3.5394744297 1.9827281074 11.5405168637 + H 4.2998106283 1.4760544329 11.9450640434 + H 2.7682611027 1.4131310346 11.4687424387 + O 3.0869820932 9.7673967212 15.8155170007 + H 2.6143184250 10.6049296464 16.1172051722 + H 2.8003421859 9.1076238763 16.5181958170 + O 12.7741347459 11.9184097591 3.5411695427 + H 12.1150001671 12.1857966718 4.1630335386 + H 13.2821741047 12.7726712739 3.1810792275 + O 16.9798726147 5.0496057981 3.5175529975 + H 17.1643121440 4.0541963050 3.6853613850 + H 16.0171520405 5.0958094901 3.6812492175 + O 5.2486305965 2.6476201896 17.4695494855 + H 5.4432211604 3.3159814520 18.1756852232 + H 4.2529430865 2.6288399169 17.4291938243 + O 4.7671929275 4.4613266823 3.1386237913 + H 4.6438544048 5.1345465114 3.9001888218 + H 3.9437591865 3.9098825945 3.2192794557 + O 11.7071483377 6.0296605925 1.9313380175 + H 11.9117087167 5.3007305324 1.2730719234 + H 10.8794454611 5.7144761510 2.3752302931 + O 12.5659339709 8.0166093964 15.6984390044 + H 11.5734172715 7.8847553444 15.9721937934 + H 12.9759638609 7.3447539376 16.2339975476 + O 2.0738477859 12.1114137002 17.1220656482 + H 1.5982152104 12.9511957379 17.2890548530 + H 3.0210964618 12.4604725620 17.2934230226 + O 6.2092475938 9.2973285681 4.3687137583 + H 5.7739429682 10.0409997640 4.7937815842 + H 5.7903006522 8.5506647284 4.8612183440 + O 12.5794083818 1.7667921771 16.7218964578 + H 12.5415822110 2.1729408261 15.7628125836 + H 11.6989143313 1.3706038767 16.8679206411 + O 15.8409068908 18.7236673688 1.0597774051 + H 15.6204213661 17.8339771835 0.6974099505 + H 15.4379335710 19.3228213440 0.3503870171 + O 7.6538020671 12.1250988319 5.5386082648 + H 8.5806308908 12.2676884688 5.4225848160 + H 7.5682317578 11.1426175247 5.4393481094 + O 9.3724386716 4.8592494801 17.6299156071 + H 9.8230675717 4.3451366310 18.3487767862 + H 8.8784095286 4.1308179198 17.1378122048 + O 11.2807058403 2.7731995568 3.9682077479 + H 11.5625545653 1.8389021160 4.2424315472 + H 12.0493095603 3.3282693974 4.2551260208 + O 18.6611519721 16.3555015132 6.8522332840 + H 17.6686639957 16.3847943231 6.6749647034 + H 19.0284005912 15.5125789661 6.4091034551 + O 14.6602575707 1.6230045887 18.3650581793 + H 15.3996481466 1.7330417560 17.7097166607 + H 13.8593482689 1.3611893293 17.8336259923 + O 16.3752261897 17.4895570608 5.7299607062 + H 15.4224337320 17.6410371571 5.8721136635 + H 16.5832668922 17.8528124189 4.7846531846 + O 7.9578517394 17.2130969674 10.5581693404 + H 8.1904778109 17.9108167305 9.8260913011 + H 8.6639807906 16.5373911778 10.3996417041 + O 17.9446288673 9.3026064202 10.8409156036 + H 18.9120193280 9.3127354793 10.9578488974 + H 17.7359904434 9.9602641692 10.1197612365 + O 13.9800234602 4.4261487992 0.4744640874 + H 14.9266931892 4.7517836408 0.6477547751 + H 14.1135169828 3.4983280401 0.3251111174 + O 3.1599497716 9.5211025112 4.9982368798 + H 3.3707045611 10.3529022063 5.5658944296 + H 2.5882527528 9.8393663880 4.2571745785 + O 8.3617158696 3.0714210830 7.1847060415 + H 7.6322606303 2.8659134327 7.8262635701 + H 8.0028362546 2.9483402532 6.2725723405 + O 11.2043633367 3.2274402181 0.5603017131 + H 11.7429144459 3.0896575406 1.3692050581 + H 11.7450220960 3.0622584208 -0.2215726416 + O 3.0125670085 7.9019689067 7.0840385115 + H 2.0684834415 8.0910826993 7.1582139786 + H 3.1945624056 8.5226369997 6.3306453774 + O 7.3201475237 18.5513794730 4.0821116518 + H 7.8087623750 18.9191981723 3.3446150688 + H 6.4241717904 18.3081111160 3.8198755623 + O 14.1453985169 10.7034431029 0.2999370777 + H 14.6439515810 10.0847679533 -0.2369116895 + H 13.3671929613 10.2067854942 0.7212362780 + O 1.1521476725 7.5787484482 12.4387208539 + H 1.2125270711 6.6466569548 12.6607553769 + H 2.0813523526 7.9364554403 12.1701786411 + O 11.7631955416 11.6000377225 16.2177844358 + H 12.0066222590 10.6752744126 16.0661099899 + H 10.8588579196 11.5872941939 16.6466458604 + O 8.2830040182 5.5875440448 7.4780887156 + H 8.3971264372 4.6680433866 7.2308621634 + H 9.1598712820 5.9831658717 7.3065134962 + O 7.7448072470 0.3155989232 14.5473632150 + H 8.2546738617 0.7058950080 13.8072473140 + H 7.9931119851 -0.6384355095 14.5714237138 + O 12.9154051604 4.3964426998 5.5456893205 + H 12.4510363120 4.9082139640 6.2231559767 + H 13.3065905526 3.5504314236 5.9199432659 + O 4.0355202595 6.4197213052 4.9423334009 + H 4.8024414596 6.4401425476 5.5664420124 + H 3.2880405143 6.5987362508 5.5323157410 + O 17.8407720271 2.3008919865 4.2630047230 + H 18.2056590328 2.2719868421 5.1697234293 + H 18.0403115063 1.4027592734 3.7880860583 + O 17.0440962560 6.1840249285 7.1722397216 + H 16.8570173226 5.2429751270 7.5010058373 + H 16.4928580582 6.7890829560 7.8093167604 + O 16.7037149053 14.4438526738 2.5426977731 + H 17.0164709363 13.5003063427 2.4447385001 + H 17.2200839686 14.8817236509 1.7880789706 + O 13.5570488639 7.9999778706 13.0984526455 + H 14.0560998596 8.7504331295 13.5931400555 + H 12.9139093297 7.5659528770 13.7415651644 + O 2.0389326706 14.8993829799 1.4628419685 + H 2.6389640552 15.3456470882 0.8333442122 + H 2.6349646275 14.2163352885 1.9161784745 + O 16.4102474241 2.4932027216 16.5095276809 + H 17.1693947934 2.9649758421 16.9661005631 + H 16.2505115971 3.1249164341 15.7810064785 + O 17.2168738403 10.6866180766 13.2202697393 + H 17.8144416684 10.1028308399 12.6837739596 + H 17.3445682008 11.6750090705 12.9886155950 + O 9.9116181708 0.5919900969 12.1614220690 + H 9.8688893317 1.5861250462 12.4313109513 + H 9.5510622686 0.5064674951 11.2551957880 + O 2.5089768284 6.8086663767 2.4305618244 + H 2.9844356586 6.9686329315 3.2902192031 + H 2.1124438808 7.6716656959 2.1900385407 + O 8.4135647914 9.5096398049 6.4983327464 + H 8.0613893660 8.8594654495 5.8623552165 + H 9.3507900193 9.2205810721 6.7593270090 + O 2.9380609418 15.3163092172 7.0740594117 + H 3.5495964801 14.9860786578 7.7590530890 + H 3.1312458517 16.2557813289 6.9417315493 + O 15.7112796179 8.1391403287 0.7713880151 + H 14.7329212163 8.3415192074 0.9685660479 + H 16.2381430059 8.8214479251 1.2652210457 + O 3.1271787636 3.2906414429 5.4378502350 + H 2.5727627761 3.1422189670 6.2354972194 + H 2.9099497990 4.1825757366 5.1283689981 + O 6.9355774720 13.0119217439 18.4731908057 + H 7.4530517909 13.8695431652 18.3559149252 + H 7.1317710571 12.6964060370 19.3971676362 + O 2.6554441746 0.5542162271 18.3193800181 + H 2.7767151364 0.4508783876 19.2799917716 + H 2.5226331016 1.5260291727 18.1271107478 + O 15.7722398586 5.0603820606 15.2504260152 + H 16.3979507278 5.7842282977 15.4956945314 + H 14.8924832673 5.4105387703 15.2987519134 + O 0.3941647739 9.9535824757 17.6454751244 + H -0.4440009815 9.9579744239 17.0804782040 + H 0.9141033671 10.7967837147 17.4777477813 + O 11.1996243114 6.1441404695 7.3280447891 + H 11.9176504356 6.2308020993 8.0283026514 + H 11.2458633611 6.9540844746 6.7185670007 + O 11.1225134026 15.8304252970 14.7256532219 + H 11.5299909243 14.9271659635 14.5564972708 + H 11.4841110947 16.1424939601 15.5620701294 + O 0.9852511370 14.6953962960 5.1002734947 + H 0.7109518013 13.7076892038 4.8881417827 + H 1.7729563998 14.6591880255 5.6456776701 + O 9.1572885043 12.0789644392 16.6022280809 + H 9.0838706408 12.6870644629 15.7943432652 + H 8.3684743097 12.3434889125 17.2258441507 + O 18.0899203519 9.9435292550 1.3557226233 + H 18.1986412174 10.5289622187 0.5431898908 + H 17.4091375851 10.4456359303 1.8731138608 + O 4.6779399303 12.8702720198 17.0695445560 + H 5.4375046547 13.1039013018 17.6914072047 + H 4.8220860193 13.4702015001 16.3372216393 + O 4.4485410719 13.9774968005 14.6001317211 + H 3.7892154126 13.8290695098 13.8365330840 + H 4.6113861203 14.9597910595 14.6319751197 + O 10.3482085080 0.2275053448 0.2848778120 + H 9.6169902644 -0.2933937360 0.6634942157 + H 10.0915787303 1.1487960454 0.3445934935 + O 1.3168624975 9.9231605058 2.7648206793 + H 0.4517785226 9.7847715925 2.2261821777 + H 2.0219803167 10.1145121473 2.0616635476 + O 10.7304560022 12.3058046417 5.5333526039 + H 10.9928828360 12.9948840211 6.2250310623 + H 10.9647933899 11.4565384097 6.1131896918 + O 0.4831146958 2.6991343068 6.8193315124 + H 0.6282864803 2.2551112269 7.6764151739 + H -0.1903092270 3.3654444178 6.9508488972 + O 12.9650793040 5.2930177342 16.9947717131 + H 13.3955149722 4.9913952289 17.8472323113 + H 12.1146114921 5.6570573086 17.2495697054 + O 16.5315504740 -0.0218330612 14.3736627473 + H 16.2143352324 0.4373120529 13.5336956407 + H 16.5044337077 0.7232112688 15.0312684737 + O 17.6119761971 6.9005751902 16.5922031850 + H 18.2430065042 7.4883126769 16.0486637504 + H 17.6246561354 7.3285082465 17.4851618172 + O 1.9886208162 18.3681050518 11.2446880881 + H 2.6598570872 17.9585918833 11.8423714093 + H 1.5791175656 17.6371757784 10.6455626696 + O 0.4504129030 8.5529511584 15.0393508147 + H 1.2669299453 9.0159812344 15.4120986257 + H 0.6963552807 8.3273888974 14.0947369776 + O 18.8254132952 7.6742973676 5.7970059110 + H 18.1326069768 7.1301561124 6.2958281362 + H 19.4623096172 7.1115726313 5.2846123297 + O 11.1763717648 2.8466080363 7.8126649690 + H 11.4224891297 3.5907627552 7.2361194376 + H 10.2047791195 2.6978279915 7.5151210643 + O 11.7606346261 17.6996577732 12.4786666299 + H 11.1843443486 18.5150847236 12.4810197839 + H 11.6708697805 17.2072127698 13.3614856468 + O 8.1905063220 2.8223749965 11.2222640828 + H 7.8859739237 3.2311026643 12.1090513304 + H 8.8307793285 3.5708512985 10.9107186899 + O 18.7615682469 10.3268597062 6.3055410548 + H 19.1399321153 10.4549200988 7.1765493045 + H 18.6849523868 9.3420624665 6.1649329543 + O 17.2662195729 12.1536823024 8.5736650538 + H 18.3046220733 12.2154834249 8.6245851952 + H 17.0559137634 11.8858942990 7.6645932776 + O 14.5345409648 1.8677652822 6.1341714315 + H 14.9570652086 1.4600144433 5.2693285370 + H 14.3869057591 1.0304342354 6.7104961932 + O 17.1208179307 12.1708097745 17.9624818237 + H 16.2109355442 12.5190393325 18.0941737620 + H 17.1928478153 11.6941272714 17.0635976276 + O 12.7344455644 8.5834595002 1.5740431888 + H 12.9900185066 8.7316808976 2.5553389187 + H 11.9698933445 7.9273780810 1.6725337591 + O 18.9012520947 4.2136579422 9.0660796643 + H 19.2210382845 3.3788480714 9.5485927672 + H 18.5641656355 4.7638074297 9.8140467902 + O 4.5822565618 16.6774242493 16.6250075956 + H 4.5298828560 16.2685608781 17.5758633411 + H 3.7084125552 17.1475809316 16.5165749451 + O 6.7424590019 1.1585068630 1.0170967652 + H 6.9085827252 2.1556551300 0.7875664820 + H 6.0406034729 0.9744245661 0.3773034490 + O 7.5273015291 6.2836529509 1.4595356025 + H 6.7950852065 6.3579992867 2.0684006314 + H 8.1634960347 5.6636442625 1.8715880103 + O 5.9764630609 0.5753344726 11.7566107021 + H 6.1216517873 -0.3580881748 12.0409225161 + H 6.8172466001 0.8368558434 11.3313341607 + O 14.0455288780 14.2527354369 2.0959572132 + H 13.4004525454 14.9373526362 2.2443850271 + H 15.0070032013 14.5967136769 2.3252190168 + O 9.4126291500 4.8422746881 10.1784509896 + H 8.9098319367 5.0666724456 9.3380155931 + H 10.3593615566 4.8323241636 9.9514128466 + O 6.3482767309 6.8427680316 6.1700655615 + H 7.0566597849 6.1674786027 6.4893703423 + H 6.1144513230 7.1047015669 7.0931861775 + O 3.7886241668 0.1499431096 5.2945241597 + H 3.4319065691 1.0125359426 5.0254281433 + H 2.8930173221 -0.3636089998 5.3595628480 + O 3.5225272755 17.1537634492 13.3148204416 + H 3.5390610446 17.8683387150 14.0819973745 + H 4.4477743928 17.2515759400 12.9638047221 + O 12.1840075826 2.6154504699 10.3003608193 + H 11.6711200758 2.4305647302 9.3885567583 + H 11.5504099218 2.9846891815 10.9733810788 + O 18.9115707411 15.8177084353 13.1173848729 + H 19.1430655354 16.6022738509 13.7656530954 + H 18.2754298000 16.1624281731 12.4386515649 + O 6.6231892521 2.3746721100 9.1601336740 + H 7.1027011747 2.7779117114 9.9883612189 + H 5.6392695787 2.5754610051 9.2340069574 + O 13.8209504935 15.0648893374 16.7249398719 + H 13.7062858516 14.4406094901 17.4511287940 + H 13.7356489691 14.5561948053 15.9019449754 + O 10.8475125985 16.1671382495 4.3071643315 + H 9.9647817160 16.1065945132 4.7389441440 + H 10.6398637909 15.5308629722 3.5263737451 + O 10.2909977528 15.7217025362 9.6231160798 + H 10.6173248664 15.2403313122 8.7772668044 + H 10.9498248584 15.4664470735 10.2896972792 + O 0.7789754794 16.7098221663 9.3684288745 + H 0.4140042839 16.9269229942 8.4238512456 + H -0.0034711973 16.5623205346 9.9347510196 + O 16.1881092075 14.5005073631 5.3752162813 + H 16.3608323694 14.2102055136 4.4178121810 + H 16.4416048075 15.4402096113 5.3855563921 + O 0.3940422835 4.4457351772 12.0829408304 + H 1.2434131897 4.5449445645 11.5342153352 + H 0.1728734779 3.4391716415 12.2615556975 + O 6.8412245041 7.3334050981 17.9625841956 + H 6.8902340572 7.1171725910 18.9310133118 + H 7.1950805780 8.2802590694 18.0069882963 + O 6.2524009235 3.8583631867 0.5143205569 + H 6.8517736793 4.6819793407 0.4624646683 + H 5.5834639374 4.0131275793 1.2336447153 + O 15.6845351762 3.7829772011 7.8423595710 + H 15.3711482503 2.9603597897 7.3577072835 + H 15.4031600156 3.6393030032 8.8170972158 + O 11.6295027070 13.3903962086 11.3065726199 + H 11.6695902108 13.6151604546 12.2188513617 + H 12.4187428416 12.8455466300 11.1880006077 + O 17.9293562465 13.2814939121 12.5906999179 + H 17.3225770565 13.7803269045 12.0272970425 + H 18.4269696501 13.9901882156 13.0563713412 + O 13.6628951086 13.5929997027 6.1123133783 + H 13.5760093054 12.8573189034 5.4414905569 + H 14.6427910171 13.8480049125 5.9315061365 + O 6.0499608119 13.6247934517 4.2543097685 + H 5.9385651763 14.4364291248 4.8468815000 + H 6.6556830257 13.0333914934 4.7166424301 + O 2.4414238255 10.0036284421 10.4562026757 + H 2.6641892880 10.9337368186 10.6293980380 + H 2.9357316764 9.3643603056 11.1322692761 + O 2.5217848475 5.3945415628 10.9138225231 + H 3.0752568922 4.9948184084 11.6045901449 + H 2.8077382989 5.0887069605 9.9593614450 + O 1.7315067719 15.0878021208 17.4313950689 + H 2.6407219944 14.8045043593 17.2956730142 + H 1.7092210427 16.1300720908 17.3983613777 + O 17.8059821316 18.6406970498 3.2304338703 + H 18.6700187783 18.1039343918 3.2219432487 + H 17.5243844037 18.6944133176 2.3096724073 + O 12.9437228080 1.3615327274 1.7026264424 + H 13.6109490006 1.1667801269 1.0301491717 + H 12.0946035273 0.9761158803 1.3563817140 + O 13.1767714268 16.8244308521 0.9511223784 + H 12.4347057422 16.4002811599 0.3983826148 + H 13.9385492300 17.1223626978 0.3875918753 + O 17.3902860734 17.2590308078 11.0654580159 + H 16.5211191487 16.9781150582 11.5104187516 + H 17.2307329865 18.2170120785 10.9197760990 + O 4.4358180975 18.4208465648 7.9298365101 + H 4.2446624082 18.8521979213 7.0213365146 + H 4.1743514990 18.9920681910 8.6508574485 + O 11.9419636358 17.2778731751 6.8134436768 + H 12.0268169119 16.7664944054 5.9790100252 + H 10.9557995842 17.1518416388 7.0341112074 + O 8.5196305658 0.4414358747 8.9745338399 + H 7.6953828646 1.0308048581 9.0218804420 + H 8.5029426100 0.3832106300 7.9625283011 + O 13.8583232771 5.9743121890 8.1845444208 + H 14.5772573073 5.2676213931 7.9664292230 + H 14.1035709287 6.1914521681 9.1058696692 + O 18.9759404564 7.5590493739 0.2869913604 + H 18.7437115514 7.8946568168 1.2191660203 + H 19.3058324564 8.1959849815 -0.4185330224 + O 13.5929046809 0.1644211019 11.0626010308 + H 13.1075121490 1.0018246133 10.9925496307 + H 13.1472601916 -0.3206122587 11.8385373652 + O 1.6786084230 17.7362858699 16.7286587253 + H 1.2351026565 18.0276009345 15.8777876391 + H 1.8518393312 18.5058522397 17.3330666880 + O 3.9304345840 8.3758086752 12.0949287742 + H 4.4976481684 7.9372137118 11.4549740327 + H 4.5984812668 8.9831773459 12.5446863983 + O 3.9638789336 13.1670656813 2.1788587879 + H 4.3270204118 13.4572232217 3.0894055630 + H 4.3495734560 12.2069625087 2.1353195786 + O 15.8716595396 2.7043142794 12.9330907258 + H 15.6571873935 2.7213019844 11.9994468369 + H 15.7773331955 3.6466000143 13.1937517282 + O 0.2443973719 18.5161090057 14.2387918569 + H -0.7243300706 18.8293869559 14.3050169006 + H 0.7276319785 19.0859737059 13.6208647857 + O 2.3263944393 3.2796112724 17.7744326268 + H 2.0764459930 3.9767299998 18.4184113850 + H 1.6569774353 3.4358420460 17.0926841707 + O 14.9460515232 0.2310224564 3.7454048061 + H 14.1133612090 0.6382167628 3.5045996672 + H 15.3066733951 -0.0938213522 2.8561839681 + O 3.6878813135 2.4360310568 9.1759296249 + H 3.5674462228 2.5020129972 10.1254226923 + H 3.6072255785 3.2650888562 8.6681090282 + O 11.2685410637 0.2629486350 5.0187336157 + H 11.5237107011 -0.2119770492 4.2551591685 + H 11.7072249397 -0.1655009838 5.8019571530 + O 6.4100867642 2.6673148976 5.2721833377 + H 5.5796369252 3.1769202857 5.1344412136 + H 6.3218614691 1.9317872958 4.6464022667 + O 14.4970737022 10.5925107400 13.5558675822 + H 14.3699263986 10.9514658520 12.6694122686 + H 15.5252655089 10.5739210204 13.5253944891 + O 1.1387303984 18.3881572312 6.0380140275 + H 0.7017845212 19.1822475082 6.3514818853 + H 0.5095468155 17.6218711731 6.2883676925 + O 18.4907590058 1.8231888635 12.3392023771 + H 17.5630641840 2.1589516326 12.6289166498 + H 18.3384024872 1.7235102714 11.3805863753 + O 14.6750257111 3.3264129502 10.4717791527 + H 14.6433440226 4.2388712464 10.8976518535 + H 13.7858066937 2.8265883274 10.5840078452 + O 3.9123977532 12.0593787057 6.0080673846 + H 4.5373973523 12.4459518108 6.6802656418 + H 4.1556044371 12.4999852598 5.1858999250 + O 9.1174828984 16.7747428686 6.9593161586 + H 9.0282165524 17.7748190944 6.7713742451 + H 8.9233015164 16.7221687528 7.9010895518 + O 16.3252668989 14.3806911549 10.2701638257 + H 16.9513481826 13.8625802706 9.6690800664 + H 16.4100703641 15.2888593990 9.9319647899 + O 16.2082742245 0.8881874208 10.7755945905 + H 15.1967571422 0.6853895134 10.7521519437 + H 16.2934606108 1.6101962317 10.1551346954 + O 2.3032889850 14.2379943328 9.8780051268 + H 2.3403107841 14.4841387931 10.8273845575 + H 2.2301614295 15.0801633003 9.3419787441 + O 12.7506722590 3.5819720925 14.7844809351 + H 13.4465640222 4.0614093211 14.2826145036 + H 12.6408853875 4.1690469492 15.6059929149 + O 7.7858632746 4.3964612029 13.3850066847 + H 8.0862397688 5.2811171988 13.6158750920 + H 7.4760771555 3.8791033201 14.2125047655 + O 1.0548263604 1.6804910164 9.3382760644 + H 2.0535783411 1.7852074801 9.0131869584 + H 1.1066219828 0.9953741677 10.0025489471 + O 2.5259963271 4.8765844210 8.2851225633 + H 1.5095191881 4.8583837114 8.4340671868 + H 2.7648666078 5.7391580927 7.8691731429 + O 12.0482006140 13.4593140705 14.2432929677 + H 11.9301494646 12.6115646740 14.8072988588 + H 12.9771348349 13.5530554124 13.9989833139 + O 8.2631603191 9.3728756546 16.5204114011 + H 7.3430518049 9.6251981739 16.1953351379 + H 8.7484811577 10.2182473843 16.5694401099 + O 16.2701600161 10.4856805908 5.0314758396 + H 17.0768829349 10.8143479436 5.5174971354 + H 16.1773979497 9.5614730887 5.2590897352 + O 8.8156707424 14.1881381087 14.2707374204 + H 8.1271292424 14.9003238757 14.2930304708 + H 9.6608493776 14.7123236040 14.2569786490 + O 5.1794907736 14.5518236356 10.9484060937 + H 5.8324137768 13.8363204920 11.0084402308 + H 4.2882393219 14.2182235967 10.6013511475 + O 4.4567688183 0.3426357603 15.0041308367 + H 4.7081699001 0.6664590219 15.8790209689 + H 5.2620663048 0.4240761088 14.4450494231 + O 15.6303407511 16.2653318733 18.7378009087 + H 16.5641665705 16.2343670039 18.5381426721 + H 15.2510702275 15.8706009358 17.9613943051 + O 14.6708017666 5.4135776691 12.3535786903 + H 15.6305635658 5.6392029991 12.2004223822 + H 14.1545373592 6.2854667845 12.3664203095 + O 10.5792522881 3.1746870365 13.0938778926 + H 11.2010122885 3.3468069923 13.8372991805 + H 10.1259448752 4.0364442967 12.9202118880 + 632 + i = 45, time = 45.000, E = -3625.9646680130 + O 11.7127661044 10.9166163600 9.7475140541 + C 12.9993750000 10.3054952949 10.0384537693 + H 13.2510178942 10.4944778927 11.0911611756 + C 10.7455326506 10.1344913738 10.4313669429 + H 10.9279304653 10.2994253905 11.5309283813 + H 10.6653263708 8.2996543761 9.1440263588 + C 11.1707401152 8.6326201918 10.0800590883 + O 10.8815198761 7.7282797845 11.0897804912 + H 9.8977356527 7.5940272067 11.0316889251 + C 7.2165851172 10.3521292108 9.5643228329 + N 7.6543897410 11.6932828583 9.3046562026 + C 8.9563300338 11.6103393310 9.6067424424 + H 9.5743974393 12.4793854526 9.5376970962 + N 9.4208509587 10.3925506105 10.0127141168 + N 5.8725796024 8.3983640198 9.5155542162 + C 6.9375415356 7.6662049861 9.9366745898 + H 6.7541776780 6.6459554747 10.2001467618 + N 8.1990796209 8.1917209147 10.1338070075 + C 8.3298207650 9.4989231796 9.9441455592 + C 5.9484583159 9.7667258453 9.2407099247 + N 4.8913225913 10.4441783886 8.9259843662 + H 4.0258688327 9.9303986834 8.6563901211 + H 5.0649391659 11.4662006656 8.6701348174 + H 12.9584328428 8.6267657194 8.7316654143 + C 12.6941486888 8.8344772006 9.8025842115 + O 13.4657331234 8.0492333905 10.5613894935 + H 13.2676394610 7.9385893065 11.5719562786 + C 14.0212523430 10.9309951996 9.1936594008 + H 14.9628347763 10.4412493811 9.4776415613 + H 13.9562118382 12.0259300106 9.3049981921 + O 13.7896759665 10.6733932756 7.7631512154 + H 13.7112394444 11.5345170767 7.3213155633 + O 15.6233963558 16.5699172241 15.2278580726 + H 14.7187401314 16.3602248416 15.5048787101 + H 15.6496847916 17.5153251331 14.9029512719 + O 2.3868887096 14.6993986341 12.5757395522 + H 2.7933398136 15.4686300577 13.0596040088 + H 1.3965285795 14.9912438311 12.6649927476 + O 9.3239364189 4.6613950432 3.1349825478 + H 9.7442031834 3.7281594733 3.3688268346 + H 8.7589869904 4.8335199695 3.8989181008 + O 15.4412610563 13.8300981629 14.6065348969 + H 15.8329724538 13.6150091037 15.4584011184 + H 15.5272170816 14.8562791611 14.5723071595 + O 0.7680356438 12.0354582908 4.6007055988 + H 0.4032555815 11.4056749633 5.3379613703 + H 0.7563694334 11.4742918036 3.8075277712 + O 0.8067176048 5.4848580065 4.4199830058 + H -0.0737678322 5.1140152046 4.5647126186 + H 1.3056785412 4.7681858771 3.8633896389 + O 6.7628105315 16.4696601189 14.9596024858 + H 6.4724351401 16.6344181458 14.0069035550 + H 5.9419920382 16.7794828846 15.5122887713 + O 17.9629019892 4.3343676381 17.8628171633 + H 17.4138006449 4.8183097114 18.5719891103 + H 18.2707960940 5.0812278354 17.3256333381 + O 1.7975077130 5.3637586670 0.1929528849 + H 1.0797104629 6.1175906361 0.2384561844 + H 2.3304926434 5.7182419227 1.0139119817 + O 17.2850668495 6.3425560661 12.1282288806 + H 17.1952550506 6.8130855255 12.9474488192 + H 18.0897715735 5.6991820949 12.3624576570 + O 11.1916239498 7.1930240972 4.7915658992 + H 11.5111853998 6.4111949156 4.3101774502 + H 11.7959490789 7.8743621934 4.4363702248 + O 3.0228873597 9.7109074725 0.4766787591 + H 3.4902890679 9.0242906156 -0.1131834240 + H 2.7894752593 10.5236703910 0.0496488903 + O 18.8069606381 1.9620487313 1.0531579235 + H 18.1588302293 2.4187575820 1.5882270420 + H 19.0277782595 2.6347601858 0.3857154447 + O 14.0837755119 18.6691771320 8.0137737422 + H 14.2569197257 18.4543679292 8.9615001004 + H 13.2435920258 18.1096865744 7.8305181773 + O 8.7313344106 15.3382971053 17.8231855369 + H 8.5217710336 15.5500362005 16.8932650388 + H 8.3204617466 16.1631729979 18.3651159999 + O 14.5671057186 13.3981959976 12.1372457035 + H 15.2882711939 13.3881691876 11.4868992298 + H 14.9745311203 13.0889350185 13.0398249282 + O 14.3052349358 5.5199061654 3.6000971575 + H 13.7790297547 4.9964709151 4.3508114307 + H 13.7868757277 5.3270009113 2.7957166126 + O 4.7448633006 15.5974867314 0.3170276116 + H 4.6934335173 14.6818748571 0.6831448053 + H 4.9728832091 16.0845864451 1.1338931542 + O 5.7094370870 10.4328593908 16.1231125075 + H 4.8155277224 9.9515984255 16.0983558024 + H 5.5303620742 11.3876352519 16.3121049702 + O 9.9304978882 14.3022824216 2.2039136778 + H 10.3393526730 14.3470685483 1.3127570061 + H 9.7081294192 13.3607665207 2.3218675933 + O 4.3334962630 7.8668821633 17.9752097866 + H 5.3383148482 7.7407504965 17.9144486027 + H 3.8632705511 7.0603510613 18.1644513174 + O 18.4201503682 14.9162720597 0.5132722361 + H 18.3522796356 13.9717207425 0.3441873915 + H 19.3079786994 15.0309263497 0.9907903316 + O 11.4007608424 9.6475894087 6.9371682960 + H 11.8865214208 9.4769115128 6.1099735890 + H 12.1742321901 9.8264593626 7.5750727328 + O 7.6410893909 3.1253362222 15.8630626348 + H 7.7781023150 2.1892751031 15.5528329530 + H 6.7362865215 3.1734816905 16.2927461940 + O 6.0234908956 16.6912672290 12.2086284339 + H 5.4160232301 15.9105226308 11.8711020565 + H 6.6557155378 16.8093191871 11.4363252203 + O 2.0882531309 3.5407959712 2.6801903725 + H 1.8962781950 3.9422931084 1.8113127874 + H 1.8252072021 2.6134622177 2.8383938584 + O 6.1821600883 15.8967827072 5.6687333907 + H 6.1921065669 15.6838177871 6.6689565956 + H 6.9427604100 16.4906444187 5.4950146268 + O 1.8650964099 0.7984572186 2.2487898980 + H 1.6232079508 0.0887270731 2.8925025220 + H 1.0181276920 1.1431116100 1.8199144114 + O 16.2018338190 11.4204635360 2.3240662533 + H 15.9647758890 11.4142393218 3.3391906287 + H 15.4117938838 11.4354522646 1.7410477514 + O 11.7505886820 13.8971880160 8.0839273785 + H 12.0648494444 13.6624516393 8.9871523507 + H 12.5882927560 14.0495595616 7.5502160152 + O 13.1904335244 9.3262379735 4.5950537695 + H 13.4194042666 10.1907375131 4.1759150902 + H 14.0180763722 8.8089993677 4.8160103641 + O 14.6473347364 16.1837251158 11.7561434486 + H 13.7469979983 16.3329080456 11.4449946759 + H 14.6673342035 15.2468827765 12.0413431182 + O 8.0782375197 17.4473128246 0.5515666325 + H 7.3890248362 18.0512239881 0.2301561316 + H 7.6399058070 16.8184584995 1.1782482385 + O 9.8650091339 7.2142056212 16.0178721892 + H 9.4568743572 6.5652635381 16.6856410969 + H 9.2874627444 8.0783270460 16.0582679540 + O 5.7370403474 13.0621235064 7.7331584348 + H 5.5504593947 13.9446395047 8.1283561499 + H 6.7003095452 12.8276036659 8.0225844680 + O 16.5536175190 5.3237043346 0.9017894987 + H 16.6775852799 5.2377010689 1.8400943146 + H 16.2834096459 6.3179822860 0.9616016571 + O 6.5025474585 12.7769239651 13.3537295163 + H 7.4190705070 12.9990115593 13.5194436290 + H 5.9010727815 13.3813280053 13.8307260586 + O 15.4896378053 7.7762807765 5.0620650045 + H 15.7936157401 7.1212057909 5.7275603611 + H 14.9159784548 7.1450285481 4.5365721209 + O 5.0786916132 10.4757382315 2.0567156356 + H 5.2729605113 9.7642385861 2.6731451194 + H 4.5356643882 10.0449088072 1.3079574316 + O 4.9926419787 17.1122526791 3.4673450032 + H 4.9600025598 16.6347070087 4.3458235649 + H 4.4220635545 17.8691323656 3.7303646356 + O 1.0482400209 16.8486566243 3.2308163073 + H 0.7694830904 16.1048656083 3.8403830320 + H 1.7670216136 16.4215708521 2.7091793212 + O 17.1257948668 10.1345655125 15.9747250742 + H 17.5143670180 10.2226044913 15.0206203998 + H 16.5048455387 9.4163393675 15.9622483342 + O 18.1282056044 7.6969455883 2.8267184231 + H 18.0727006003 8.3446897533 3.5120797930 + H 18.7859869813 7.0556902681 3.1499006326 + O 13.6103293918 13.2118016543 18.5684024673 + H 13.9273231593 13.2353665074 19.5463765462 + H 13.5774749060 12.2296877946 18.4358754755 + O 5.4172758639 16.0854616852 8.4754392171 + H 5.3120744715 15.8737601976 9.4876994416 + H 4.9122281877 16.9957203278 8.4407297119 + O 11.0477237923 5.8948950594 13.8671093731 + H 10.5507190846 6.5480304478 14.4493505973 + H 10.8978633901 6.2191770835 12.9785662754 + O 8.8668171522 0.2568396315 6.1318179263 + H 8.1816788610 -0.0689066475 5.4931639520 + H 9.6393051775 0.4796680341 5.5626169604 + O 5.6213112242 10.1310358970 13.1478248529 + H 5.6479179550 10.2418519416 14.1282249733 + H 5.9339431942 10.9955270169 12.7738400626 + O 11.9089760344 18.2633169608 2.8893410875 + H 11.3541765449 17.5207911257 3.0985134475 + H 12.6700346922 17.9098407188 2.3250336108 + O 11.2204049157 15.2567694254 18.7846057425 + H 11.7728336827 14.4917601176 18.5165822392 + H 10.3139435035 15.2029011387 18.2869685539 + O 7.4669340447 15.0490095263 2.1326551608 + H 8.4428551984 14.8482187936 2.2125186109 + H 7.0982888420 14.9122015520 3.0132849212 + O 16.0120660291 7.6143233895 9.4190769959 + H 15.1748587379 7.5195368016 9.9665940650 + H 16.7123592948 7.9494564169 10.0028015017 + O 7.3575841627 12.2009914708 2.0622777367 + H 6.7569648553 12.8699572766 2.4456291505 + H 6.8587758692 11.3505555788 2.2872052548 + O 1.0274805836 12.1686983198 8.4316071290 + H 1.5155794496 12.7456484982 9.0278786916 + H 1.1332803869 11.2788610493 8.7773216158 + O 3.5370171250 1.9772189527 11.5363526367 + H 4.2933604767 1.4849211957 11.9216354362 + H 2.7691492530 1.4064106890 11.4641407327 + O 3.0845399633 9.7651581145 15.8148536320 + H 2.6168127885 10.6126722905 16.1093349243 + H 2.7772585538 9.1243963556 16.5274668717 + O 12.7723248490 11.9152140400 3.5406642041 + H 12.0811296802 12.1722659692 4.1505070052 + H 13.2620159992 12.7546808679 3.1924942239 + O 16.9741025821 5.0404755669 3.5265682520 + H 17.1719023165 4.0463731588 3.6936642037 + H 16.0003166153 5.0879810049 3.6515646552 + O 5.2545201004 2.6519345269 17.4639948296 + H 5.4598778679 3.3008615104 18.1837235772 + H 4.2854904815 2.6082989543 17.4557818840 + O 4.7572773673 4.4552584016 3.1354153238 + H 4.6433006164 5.1458845535 3.8999598133 + H 3.9372269643 3.9139827597 3.2302792964 + O 11.7071397634 6.0341536754 1.9251802131 + H 11.8934474573 5.3208046082 1.2780569215 + H 10.8738663609 5.7089487524 2.3619350795 + O 12.5746728720 8.0215831031 15.6959868021 + H 11.5665830491 7.8727888273 15.9871064917 + H 12.9952211618 7.3265880711 16.2413053489 + O 2.0775659287 12.1025962078 17.1271159423 + H 1.6007372285 12.9386414838 17.3062424929 + H 3.0363902657 12.4482862335 17.3066417468 + O 6.2062868474 9.3011946879 4.3748233989 + H 5.7230600327 10.0540824348 4.7839843593 + H 5.7756567990 8.5797065203 4.8135116293 + O 12.5822147449 1.7662830194 16.7191154905 + H 12.5297505459 2.1808160691 15.7747323624 + H 11.6887745315 1.3746672908 16.8688952799 + O 15.8461531296 18.7180878558 1.0603925230 + H 15.5950083029 17.8382850980 0.7309921829 + H 15.4249838219 19.3434573566 0.3476331819 + O 7.6498026427 12.1227859599 5.5430281868 + H 8.5703712993 12.2477979219 5.4005124516 + H 7.5772563123 11.1628183668 5.4549011845 + O 9.3760437175 4.8583739502 17.6277280293 + H 9.8078691391 4.3590745065 18.3413469795 + H 8.8906290091 4.1478944732 17.1484237236 + O 11.2781861457 2.7767760155 3.9706074204 + H 11.5598481046 1.8423555446 4.2228536437 + H 12.0307508770 3.3221283197 4.2380414715 + O 18.6584371046 16.3609908333 6.8472336235 + H 17.6569115739 16.3854212673 6.6791800083 + H 19.0556934131 15.5179408106 6.4134925053 + O 14.6607539361 1.6295337462 18.3687948719 + H 15.4077488424 1.7572858484 17.6828072362 + H 13.8533554534 1.3841201997 17.8204319114 + O 16.3708077013 17.4825778887 5.7345643762 + H 15.4123005769 17.6457620046 5.8560879797 + H 16.5797797265 17.8311629804 4.7898259175 + O 7.9551909240 17.2124604810 10.5554375099 + H 8.2053317105 17.9280909643 9.8270864897 + H 8.6463503476 16.5476150429 10.4095458627 + O 17.9512432986 9.2982571296 10.8374762885 + H 18.9344527666 9.2977786143 10.9625333254 + H 17.7791677582 9.9327459730 10.1371047620 + O 13.9782109389 4.4313668673 0.4719157033 + H 14.9300930600 4.7551364707 0.6759703799 + H 14.1338287253 3.4922360763 0.3259087810 + O 3.1615522595 9.5286811456 4.9989036241 + H 3.3946699612 10.3634499267 5.5516843859 + H 2.5875315645 9.8366445998 4.2599087033 + O 8.3545158199 3.0770218546 7.1886183124 + H 7.6342467157 2.8655614333 7.8341065405 + H 7.9930010913 2.9215944040 6.2975087262 + O 11.2073513935 3.2221317602 0.5647334027 + H 11.7310914751 3.0921329642 1.3507340809 + H 11.7526559908 3.0711313608 -0.1906095839 + O 3.0146461437 7.9013906403 7.0804634509 + H 2.0584193882 8.0844833378 7.1160518958 + H 3.2328572768 8.5325477374 6.2870095503 + O 7.3209911004 18.5584757481 4.0776296500 + H 7.8000138040 18.9110221213 3.3422645444 + H 6.3863064571 18.3267455390 3.8037570006 + O 14.1413093684 10.7019576813 0.2939271258 + H 14.6389945694 10.0795891714 -0.2254434393 + H 13.3930280247 10.2037628209 0.7027246952 + O 1.1462554845 7.5758791429 12.4438591524 + H 1.2105650584 6.6426122960 12.6525048102 + H 2.0777089876 7.9145100448 12.2089274728 + O 11.7633679613 11.6024387040 16.2175737884 + H 11.9938962015 10.6764011966 16.0692042485 + H 10.8852034269 11.5984606391 16.6592910632 + O 8.2896166164 5.5912415707 7.4756357090 + H 8.3804729186 4.6933092643 7.2326404138 + H 9.1734261567 5.9877978616 7.3113858374 + O 7.7477890114 0.3143287273 14.5424734991 + H 8.2439785393 0.6958174774 13.7895384504 + H 7.9982116505 -0.6288566844 14.5673516119 + O 12.9139708514 4.3885665060 5.5482849648 + H 12.4413612834 4.8954213896 6.2274885293 + H 13.2987194858 3.5586719453 5.9357862180 + O 4.0303835487 6.4201131972 4.9412228214 + H 4.8059525020 6.4246408410 5.5891257194 + H 3.2827454006 6.6111027893 5.5245934978 + O 17.8359527894 2.2944327017 4.2648380097 + H 18.2080842702 2.2746818552 5.1504344798 + H 18.0624635860 1.4420554051 3.7943461341 + O 17.0359470130 6.1854624998 7.1735831074 + H 16.8490782163 5.2487914949 7.4825967232 + H 16.4803118527 6.7905547155 7.8130168171 + O 16.6934868963 14.4433635950 2.5462737477 + H 17.0209325974 13.5034479660 2.4459412700 + H 17.2326080326 14.9010763736 1.7719801841 + O 13.5607701655 7.9999130442 13.0956924995 + H 14.0478878895 8.7762001012 13.6001458489 + H 12.8866121737 7.5739625972 13.7428562325 + O 2.0402897957 14.8956635488 1.4570337707 + H 2.6504584998 15.3172407532 0.8265873816 + H 2.6148667778 14.2215667588 1.9225847420 + O 16.4116798260 2.4905193938 16.5155858267 + H 17.2105975000 2.9479213589 16.9495281152 + H 16.2834025004 3.1077547223 15.7857605750 + O 17.2092692451 10.6862717077 13.2257507030 + H 17.8068515882 10.1110749745 12.6732415233 + H 17.3494270912 11.6915381132 12.9752511675 + O 9.9031674539 0.5873243820 12.1624543996 + H 9.8761990828 1.5729857622 12.4441536705 + H 9.5520859685 0.5361699272 11.2658267867 + O 2.5124970842 6.8097428657 2.4287904416 + H 2.9633042358 6.9782441307 3.2912568558 + H 2.0736248199 7.6470856002 2.2105556955 + O 8.4103217502 9.5083978133 6.4973783953 + H 8.0451184472 8.8688454862 5.8769697281 + H 9.3249735693 9.2112170240 6.7469241258 + O 2.9375320925 15.3141756599 7.0765027449 + H 3.5420824755 14.9931628371 7.7547456913 + H 3.1203924103 16.2452808403 6.9509574563 + O 15.7087845310 8.1382610069 0.7691837529 + H 14.7511216699 8.3374800420 0.9683805432 + H 16.2452523563 8.8057927860 1.2555500117 + O 3.1206753545 3.2942331909 5.4409968100 + H 2.5527689265 3.1409739469 6.1979746655 + H 2.9040958850 4.1891736989 5.1361125509 + O 6.9416337410 13.0154330845 18.4723104135 + H 7.4420804398 13.8804619941 18.3690310338 + H 7.1430895796 12.7046496306 19.4408731640 + O 2.6596801066 0.5496834332 18.3180927669 + H 2.7710355809 0.4845839552 19.2770922208 + H 2.5234668964 1.5211294470 18.1148228369 + O 15.7616556487 5.0642672912 15.2549097459 + H 16.3842304832 5.7681193150 15.4978736749 + H 14.9023222843 5.4196731212 15.3025112266 + O 0.4013348829 9.9498014992 17.6412813042 + H -0.4485210237 9.9630730163 17.0915843984 + H 0.9191480491 10.7802442456 17.4550486060 + O 11.2062165460 6.1433464959 7.3197484865 + H 11.9231595931 6.2294051178 8.0421614853 + H 11.2446013531 6.9468736537 6.7144270726 + O 11.1206735399 15.8287212684 14.7238352857 + H 11.5434448029 14.8969091188 14.5401680443 + H 11.4983113033 16.1002667454 15.5748530842 + O 0.9789852901 14.6942366669 5.1112270068 + H 0.7384474988 13.6879058741 4.8703889955 + H 1.7654544576 14.6827312252 5.6441408057 + O 9.1592105048 12.0791355777 16.6049105824 + H 9.0889026849 12.6823228864 15.8106297533 + H 8.3746581841 12.3379925782 17.2201521941 + O 18.0804466475 9.9427422561 1.3581375475 + H 18.2082725662 10.4898688579 0.5512531574 + H 17.4108009805 10.4717001931 1.8519973369 + O 4.6790817720 12.8627122744 17.0658115006 + H 5.4435687292 13.1027076656 17.7125830636 + H 4.8359893927 13.4611246055 16.3374727571 + O 4.4454649305 13.9741935000 14.5990316507 + H 3.7784778140 13.8167911889 13.8697754971 + H 4.5920062937 14.9371072608 14.6017655498 + O 10.3511777053 0.2288673906 0.2797034861 + H 9.6175019197 -0.2738202943 0.6628484250 + H 10.0940970661 1.1486472334 0.3309553413 + O 1.3108620257 9.9309577863 2.7614311505 + H 0.4218585972 9.7538962084 2.2284470411 + H 1.9677294597 10.1479431375 2.0571019547 + O 10.7332988270 12.3087613010 5.5383062282 + H 11.0005575999 12.9835434260 6.2086397519 + H 10.9567025384 11.4623432072 6.1170383610 + O 0.4834555205 2.6944509238 6.8219736508 + H 0.6303673336 2.2650532078 7.6605453712 + H -0.1875689022 3.3667051643 6.9417543955 + O 12.9726476112 5.2967404100 16.9900661795 + H 13.3872912154 4.9766147195 17.8652867018 + H 12.0963217208 5.6174036524 17.2567009786 + O 16.5312989290 -0.0157472589 14.3751222753 + H 16.2041300356 0.4244684287 13.5603293689 + H 16.4986124234 0.7320575939 15.0063069468 + O 17.6107854143 6.9054671169 16.5911704719 + H 18.2133407077 7.4719843865 16.0356146640 + H 17.6667619228 7.3352454207 17.4625413466 + O 1.9913613423 18.3640287583 11.2418997825 + H 2.6433180495 17.9548514237 11.8546532167 + H 1.5910277032 17.6497975586 10.6489983557 + O 0.4464660533 8.5456357892 15.0344086366 + H 1.2138163235 9.0114533961 15.3962363195 + H 0.6828585023 8.3288181936 14.1028756365 + O 18.8257723353 7.6760907856 5.7961675003 + H 18.1453162097 7.1048412333 6.3039301092 + H 19.4480202341 7.1344520278 5.2845574043 + O 11.1704311682 2.8434232605 7.8129069424 + H 11.4460108898 3.5841933460 7.2429096335 + H 10.2301995292 2.6952884985 7.4858567893 + O 11.7617736021 17.6977379866 12.4812418502 + H 11.1477094853 18.5140681272 12.4954133549 + H 11.6593982977 17.1964576179 13.3429014697 + O 8.1892763220 2.8187982326 11.2162386071 + H 7.8802955593 3.2345418343 12.1209187714 + H 8.8340387444 3.6043209480 10.8998790735 + O 18.7640711183 10.3247791238 6.3049372496 + H 19.1166138206 10.4889058991 7.1679578835 + H 18.6784302492 9.3098567726 6.1484772788 + O 17.2661790959 12.1591272221 8.5760850141 + H 18.2985911161 12.2345083589 8.6031479214 + H 17.0477965792 11.8994324350 7.6604419265 + O 14.5334868538 1.8699708755 6.1300786503 + H 14.9906099470 1.4601565239 5.2998040587 + H 14.3900638636 1.0349303719 6.7226932066 + O 17.1161939795 12.1738005782 17.9662142203 + H 16.1967579113 12.5295778585 18.0854544997 + H 17.2047920994 11.7087413901 17.0546621866 + O 12.7327958805 8.5873694405 1.5733609334 + H 12.9853138609 8.7350967957 2.5347693413 + H 11.9830819964 7.9278658649 1.6654715501 + O 18.9018720719 4.2084368554 9.0649030590 + H 19.2059181060 3.3826746389 9.5360588610 + H 18.5436001205 4.7546035716 9.8013766632 + O 4.5803149314 16.6822623445 16.6205820212 + H 4.5274738806 16.2731796042 17.5819707578 + H 3.7195946641 17.1680277476 16.5150046238 + O 6.7396843461 1.1517566021 1.0175650683 + H 6.9196073546 2.1451365309 0.7954033049 + H 6.0514218842 0.9864176812 0.3529005435 + O 7.5218821213 6.2851783643 1.4542460173 + H 6.8033830984 6.3496785834 2.0716178728 + H 8.1715169880 5.6904720364 1.8643542280 + O 5.9814342680 0.5757678394 11.7548961799 + H 6.1522165813 -0.3490988637 12.0555738048 + H 6.8005520991 0.8249213009 11.3311826231 + O 14.0500270374 14.2548476326 2.0898222650 + H 13.4198392103 14.9378154472 2.2463086630 + H 15.0199240960 14.5865796961 2.3328347656 + O 9.4109625417 4.8448249012 10.1859020164 + H 8.9329269504 5.0729554035 9.3407859400 + H 10.3555900012 4.8408477816 9.9599320823 + O 6.3485083144 6.8359494009 6.1803256644 + H 7.0653526423 6.1506081316 6.5219992191 + H 6.1024394558 7.1231035207 7.0798342427 + O 3.7959054623 0.1479976737 5.2875456871 + H 3.4481577413 1.0064163180 4.9968679252 + H 2.8978416921 -0.3559606085 5.3693179451 + O 3.5214977933 17.1553019129 13.3121741389 + H 3.5423771867 17.8728068565 14.0908678746 + H 4.4492565551 17.2717028849 12.9750090286 + O 12.1785710692 2.6109510619 10.2990146477 + H 11.6885994860 2.4366347589 9.3419694317 + H 11.5374204066 2.9661432604 10.9475442168 + O 18.9105310008 15.8202853973 13.1108296070 + H 19.1220057436 16.6138429282 13.7409873165 + H 18.2630533152 16.1780690914 12.4232802399 + O 6.6222487987 2.3719779052 9.1586750049 + H 7.1420298048 2.7704682096 9.9870137677 + H 5.6440986707 2.5433261186 9.2264403975 + O 13.8285408066 15.0653062330 16.7201565559 + H 13.7162794206 14.4205364113 17.4804075033 + H 13.7352011650 14.5550641041 15.9220544316 + O 10.8475919916 16.1690855259 4.3106112314 + H 9.9694970974 16.0774917273 4.7374899655 + H 10.6339545970 15.5498941194 3.5566578971 + O 10.2936084595 15.7210069513 9.6291691126 + H 10.6133690680 15.2318878828 8.8013711435 + H 10.9746120496 15.4778482046 10.2675170350 + O 0.7766690292 16.7137574802 9.3694051254 + H 0.4347497990 16.9279283775 8.4361099109 + H -0.0103984599 16.5641363720 9.9140170351 + O 16.1854759977 14.4954231678 5.3719335625 + H 16.3470972535 14.2052629553 4.4291974110 + H 16.4194043039 15.4412635071 5.3652565419 + O 0.3889619161 4.4481444216 12.0840877997 + H 1.2452691589 4.5703500949 11.5442784136 + H 0.1598887064 3.4439222668 12.2606144503 + O 6.8465811037 7.3397892614 17.9638039891 + H 6.8863148749 7.1315156757 18.9080315991 + H 7.2210085132 8.2494764120 18.0102633161 + O 6.2477161315 3.8601352107 0.5148742401 + H 6.8327949278 4.6699645466 0.4401162034 + H 5.5919032470 4.0135061051 1.2247202074 + O 15.6865837950 3.7858684445 7.8359374176 + H 15.3573372234 2.9679576187 7.3682233998 + H 15.3795900654 3.6364329068 8.8340462411 + O 11.6253212788 13.3857381356 11.3073209385 + H 11.6826608312 13.5991922507 12.2201835130 + H 12.4391243517 12.8602780217 11.1807396562 + O 17.9320574408 13.2755906278 12.5914727724 + H 17.3658113335 13.7815155569 11.9966474195 + H 18.4292005294 13.9646156956 13.0605847727 + O 13.6625764762 13.5955348519 6.1096987083 + H 13.5639109105 12.8515322424 5.4675359752 + H 14.6586746967 13.8417313262 5.9586331005 + O 6.0485585664 13.6313898969 4.2509205158 + H 5.9208146494 14.4247507207 4.8539253011 + H 6.6734080116 13.0308108232 4.7399578647 + O 2.4423821840 10.0056773752 10.4522185308 + H 2.7054000750 10.9391356234 10.6502410145 + H 2.9165875972 9.3449944257 11.1089698293 + O 2.5305742456 5.3933455637 10.9101869275 + H 3.1158257596 5.0061899300 11.5895779155 + H 2.7937422495 5.0814579057 9.9504033748 + O 1.7321432626 15.0889900053 17.4260778686 + H 2.6478359504 14.8070956564 17.2986761977 + H 1.7119359901 16.1356645661 17.4166434445 + O 17.8031473271 18.6486595462 3.2312050287 + H 18.6914832361 18.0870846666 3.2134799438 + H 17.5330531061 18.6880950448 2.3020498941 + O 12.9417600678 1.3615881354 1.7017990694 + H 13.5956804125 1.1884801287 1.0251240865 + H 12.1064437606 0.9761511771 1.3756874976 + O 13.1766801984 16.8247403211 0.9475491220 + H 12.4566220429 16.3927283896 0.3902427549 + H 13.9245517862 17.1225650030 0.4006878387 + O 17.3847010224 17.2617911768 11.0535861090 + H 16.5366456710 16.9796927724 11.4910587648 + H 17.1971905398 18.2062403306 10.8939490082 + O 4.4327443860 18.4099200764 7.9310420809 + H 4.2616305645 18.8572336799 7.0183164002 + H 4.1828219671 18.9985124839 8.6499333934 + O 11.9372640454 17.2773326594 6.8232127298 + H 12.0127078479 16.7778268370 5.9901479817 + H 10.9488997344 17.1493067408 7.0523770355 + O 8.5201507759 0.4388415476 8.9799313533 + H 7.6917950944 1.0223048805 9.0412287251 + H 8.4813496589 0.3864994674 7.9869277152 + O 13.8596078295 5.9682300619 8.1899157312 + H 14.5986856102 5.2746234501 7.9537364408 + H 14.0927836823 6.1681698164 9.0998351258 + O 18.9805384246 7.5571850544 0.2835697505 + H 18.7420064393 7.8760079078 1.2057447755 + H 19.2742366630 8.1758276187 -0.4045836063 + O 13.5917305357 0.1630610505 11.0532119107 + H 13.1174441919 0.9965192819 11.0140472611 + H 13.1353221748 -0.3323427595 11.8273371467 + O 1.6849308141 17.7352290174 16.7329357172 + H 1.2463207915 18.0208126996 15.8927235620 + H 1.8494175607 18.5393318740 17.3637054809 + O 3.9335387827 8.3771594762 12.0988122063 + H 4.5344231091 7.9655852892 11.4520864737 + H 4.6255285613 9.0138361915 12.5685908923 + O 3.9672245348 13.1657244707 2.1762021854 + H 4.3153815190 13.4374795856 3.0986089275 + H 4.3495646649 12.2088350229 2.1462416449 + O 15.8752827284 2.7065044531 12.9390806866 + H 15.6381525639 2.7378965261 12.0057631151 + H 15.8198590431 3.6229019779 13.2339746163 + O 0.2411799094 18.5188218789 14.2400145377 + H -0.6983410781 18.8325069521 14.2991161282 + H 0.6932181890 19.0724104496 13.6081007586 + O 2.3300688305 3.2786722170 17.7711559181 + H 2.0736927281 3.9834315932 18.4436263812 + H 1.6469537228 3.4382221693 17.0979262933 + O 14.9501766762 0.2285772876 3.7502940230 + H 14.1077039884 0.6209246570 3.4761625321 + H 15.2999417404 -0.0980447441 2.8634072243 + O 3.6833596904 2.4409027375 9.1774795919 + H 3.5459274763 2.4921791450 10.1159960570 + H 3.5955918667 3.2599695625 8.6743779095 + O 11.2652561868 0.2579236531 5.0147692772 + H 11.5359720231 -0.2299581504 4.2566694652 + H 11.7044638810 -0.1805021218 5.7898266402 + O 6.4172176309 2.6711243467 5.2759051079 + H 5.6077772746 3.1766988530 5.1315884205 + H 6.3123687434 1.9244038155 4.6547152071 + O 14.4991086535 10.5952016456 13.5581202519 + H 14.3702674452 10.9651229894 12.6704304972 + H 15.5138090737 10.5542502947 13.5293677632 + O 1.1472861965 18.3974162233 6.0422519711 + H 0.6820813631 19.1869058383 6.3860647565 + H 0.5188976403 17.6323758322 6.3134230115 + O 18.4915899548 1.8303124605 12.3427034532 + H 17.5544136366 2.1571103711 12.6174561386 + H 18.3315494338 1.7521601282 11.3804689704 + O 14.6832286964 3.3328298925 10.4664870616 + H 14.6081090613 4.2358502245 10.9004937057 + H 13.7829081140 2.8152578248 10.5869612668 + O 3.9173306302 12.0603040326 6.0099807445 + H 4.5251736052 12.4438554797 6.6820356258 + H 4.1704807523 12.4798442450 5.1950445346 + O 9.1244762507 16.7723502556 6.9581115869 + H 9.0251951201 17.7813304109 6.7678982862 + H 8.9242941523 16.7189000797 7.9076050121 + O 16.3251031604 14.3832239473 10.2645477750 + H 16.9604836395 13.8828768468 9.6799502847 + H 16.4008683406 15.2820159601 9.9212619538 + O 16.2092925542 0.8845624645 10.7756644907 + H 15.1829484556 0.6884526204 10.7703496954 + H 16.2784928281 1.5957199904 10.1416773179 + O 2.3047782516 14.2408422720 9.8680716265 + H 2.3323993971 14.4913918469 10.8546091144 + H 2.2379615213 15.0868843582 9.3668391770 + O 12.7492547876 3.5815321231 14.7852569994 + H 13.4470685843 4.0384861512 14.2971579630 + H 12.6577190387 4.1609714367 15.6177018517 + O 7.7907298115 4.3883520687 13.3806956500 + H 8.0655479476 5.2733545085 13.5813600245 + H 7.4782897231 3.8778452042 14.2143416036 + O 1.0598797276 1.6736779451 9.3262500664 + H 2.0223716382 1.7674857590 9.0390757413 + H 1.0972461868 1.0036778033 10.0206255967 + O 2.5284424887 4.8780350141 8.2867065705 + H 1.4722774424 4.8557391634 8.4240033154 + H 2.7683979755 5.7241037374 7.8545843319 + O 12.0505549142 13.4603199539 14.2442107228 + H 11.9122970607 12.5858559133 14.7985420275 + H 12.9886560502 13.5118334882 14.0089628964 + O 8.2670229930 9.3694035238 16.5254461691 + H 7.3542930451 9.6427759352 16.1881971944 + H 8.7670777684 10.1998908397 16.5793594119 + O 16.2748750552 10.4846108906 5.0320953370 + H 17.0496563693 10.7855387468 5.5138066907 + H 16.1707136998 9.5658900877 5.2611446097 + O 8.8109161622 14.1852895560 14.2706250711 + H 8.1512072448 14.9114826613 14.3130771156 + H 9.6683044279 14.6849454992 14.2463932619 + O 5.1789773219 14.5568147091 10.9489326863 + H 5.8258072287 13.8330044498 11.0133193743 + H 4.2958304895 14.2336751178 10.6079981139 + O 4.4574052576 0.3436992962 15.0108991063 + H 4.6880152029 0.6616366114 15.8813940209 + H 5.2512084690 0.4629153229 14.4518472822 + O 15.6357226470 16.2716149701 18.7329072405 + H 16.5453424180 16.2627218203 18.5223478701 + H 15.2537490309 15.8592520486 17.9602503252 + O 14.6734335216 5.4158652533 12.3484936107 + H 15.6401190334 5.6430503758 12.2111360665 + H 14.1793610425 6.2894402317 12.3326298058 + O 10.5846008736 3.1788972571 13.0880592526 + H 11.2015480510 3.3726724039 13.8334177718 + H 10.1268277919 4.0216005265 12.9313578439 + 632 + i = 46, time = 46.000, E = -3625.9670849709 + O 11.7141318582 10.9183647837 9.7413227964 + C 13.0019022365 10.3015945407 10.0321075426 + H 13.2351087007 10.5031816034 11.1084479796 + C 10.7414238122 10.1313013074 10.4278353336 + H 10.9382703018 10.2839391674 11.5235629017 + H 10.6669959195 8.2923440792 9.1604936025 + C 11.1687643097 8.6406547015 10.0799522153 + O 10.8765819946 7.7309903653 11.0876005701 + H 9.9166907309 7.6019276729 11.0146524187 + C 7.2087877608 10.3519856557 9.5607526941 + N 7.6520346850 11.6926288563 9.3046061647 + C 8.9535448293 11.6106695898 9.6064986712 + H 9.5818683168 12.4813404206 9.5127078276 + N 9.4214581164 10.3896094979 10.0139594322 + N 5.8683758744 8.4110455379 9.5171245479 + C 6.9380368991 7.6632954339 9.9357413429 + H 6.7663318720 6.6295105571 10.2172252697 + N 8.2029520691 8.1884699654 10.1395428680 + C 8.3291593367 9.5072996468 9.9492770427 + C 5.9420063233 9.7560375968 9.2412691759 + N 4.8884657198 10.4343257825 8.9244539756 + H 4.0242527189 9.9357953157 8.6783242538 + H 5.0642568915 11.4564538587 8.6769464688 + H 12.9365282676 8.6125995142 8.7084066617 + C 12.6946142794 8.8422434389 9.7949522114 + O 13.4673784891 8.0447782560 10.5631427855 + H 13.2782427926 7.9306214783 11.5702854534 + C 14.0287028365 10.9240658193 9.1917592794 + H 14.9674188800 10.4579205846 9.4619591888 + H 13.9757278975 12.0166047146 9.3465432603 + O 13.7880742509 10.6754033674 7.7709054544 + H 13.7330150489 11.5604803603 7.3523738531 + O 15.6235856339 16.5680865447 15.2266588426 + H 14.7165063232 16.3696300121 15.5276326719 + H 15.6440415511 17.4928513650 14.9103641256 + O 2.3884743696 14.6949413220 12.5843629753 + H 2.7849964018 15.4621589236 13.0683743971 + H 1.3843827864 14.9877589800 12.6816847582 + O 9.3174170475 4.6609484665 3.1295731651 + H 9.7469660526 3.7200749432 3.3603780276 + H 8.8006436456 4.8525362924 3.9195353310 + O 15.4354904396 13.8325984941 14.6078379278 + H 15.8339792838 13.6202767231 15.4638529858 + H 15.5239164164 14.8386744575 14.5694862650 + O 0.7665701993 12.0347980820 4.6014020240 + H 0.3897371264 11.4134828794 5.3296106503 + H 0.7427991683 11.4734496763 3.8051425030 + O 0.8082954160 5.4812263907 4.4228094202 + H -0.0663762440 5.1078551732 4.5545013634 + H 1.3089638178 4.7980698727 3.8572205521 + O 6.7645873351 16.4689313439 14.9546945094 + H 6.4828453392 16.6380439255 14.0020916636 + H 5.9566083096 16.7758600400 15.5169310619 + O 17.9657151268 4.3363362415 17.8683644322 + H 17.4138860541 4.8373326761 18.5626110906 + H 18.2904222383 5.0863349105 17.3395519809 + O 1.7999272565 5.3605875395 0.1941666938 + H 1.1084186384 6.1172861493 0.2474445007 + H 2.3494648152 5.7325545675 1.0204320624 + O 17.2818788853 6.3403886176 12.1313654942 + H 17.1960704591 6.8090896675 12.9536988760 + H 18.0546804351 5.7051231829 12.3639250133 + O 11.1948897045 7.1985956266 4.7935220539 + H 11.5020238146 6.4157852791 4.2991323229 + H 11.7753324917 7.8874877269 4.4460636623 + O 3.0270620034 9.7112876984 0.4828784912 + H 3.4850278562 9.0216965126 -0.1082976111 + H 2.8025716686 10.5291107261 0.0433563702 + O 18.8060656580 1.9627093974 1.0584079523 + H 18.1639961194 2.4279859412 1.5858587208 + H 19.0404879962 2.6289375063 0.4144253687 + O 14.0917048086 18.6649556268 8.0157547346 + H 14.2430540425 18.4390183409 8.9747545714 + H 13.2691229618 18.1375867216 7.8305259877 + O 8.7265472722 15.3444697821 17.8208939791 + H 8.5232612787 15.5380764525 16.8804797462 + H 8.3533952241 16.1744202386 18.3472123986 + O 14.5731114689 13.4041716785 12.1332849739 + H 15.2995884827 13.3831399509 11.5031752189 + H 14.9517289391 13.0931487266 13.0172492450 + O 14.3163843958 5.5077744083 3.6054806272 + H 13.7782252790 4.9921805365 4.3433422305 + H 13.7724136946 5.3185260174 2.7900431453 + O 4.7396170872 15.5983913517 0.3140439042 + H 4.6997034209 14.6971473734 0.6699102263 + H 4.9468683042 16.0869764711 1.1260042795 + O 5.7137946024 10.4373204466 16.1256753729 + H 4.8141197218 9.9311562644 16.1202315345 + H 5.5317958912 11.3734066213 16.3111586404 + O 9.9202467056 14.3061152093 2.2030286579 + H 10.3674787453 14.3497017404 1.3556209815 + H 9.7474568964 13.3489426375 2.3249618234 + O 4.3357129051 7.8655504896 17.9789503425 + H 5.2761874315 7.7441715687 17.9373435604 + H 3.8502512608 7.0667095388 18.1789404191 + O 18.4175750793 14.9111897527 0.5170459849 + H 18.3626133240 13.9887920950 0.3620328638 + H 19.2829453274 15.0238703166 0.9957937658 + O 11.3975301838 9.6468736840 6.9355277398 + H 11.9093234935 9.4733541219 6.0996198418 + H 12.1543808137 9.8383706353 7.5824269854 + O 7.6364711763 3.1238095204 15.8589456838 + H 7.7698272793 2.2012105874 15.5842184561 + H 6.7466951336 3.1655043915 16.2728795134 + O 6.0102847424 16.6927918865 12.2078409364 + H 5.4205132835 15.9356251079 11.8621049504 + H 6.6962115000 16.8310682851 11.4206174140 + O 2.0891767047 3.5382628782 2.6786522984 + H 1.9072314607 3.9194462348 1.8341470714 + H 1.8416183432 2.6168354258 2.8155530294 + O 6.1817649599 15.8996507317 5.6707487206 + H 6.1806467270 15.6943756537 6.6641153828 + H 6.9334223582 16.4749567422 5.5287923172 + O 1.8581221267 0.8004392569 2.2564155198 + H 1.6055399980 0.0941802893 2.8388440185 + H 1.0066368813 1.1041686912 1.8113290525 + O 16.1992107435 11.4253361713 2.3258287500 + H 15.9358885740 11.3997774128 3.3171523440 + H 15.4312809751 11.4289810368 1.7281183021 + O 11.7550327917 13.8938981525 8.0785715207 + H 12.0887511602 13.6663962614 8.9921424977 + H 12.5589748930 14.0438931861 7.5532988971 + O 13.1926542664 9.3350662745 4.5950402983 + H 13.4183702712 10.1944602661 4.1909876032 + H 14.0093414857 8.8363325962 4.8336141656 + O 14.6562683599 16.1841055873 11.7585787390 + H 13.7493755049 16.3336659444 11.4339683940 + H 14.6690262423 15.2543073800 12.0395037165 + O 8.0810935594 17.4442259809 0.5515154473 + H 7.4026402947 18.0235786682 0.2259211708 + H 7.6696129895 16.8291954691 1.1666870237 + O 9.8694881546 7.2128275450 16.0191429405 + H 9.4743632839 6.5637013205 16.6758563688 + H 9.2896154605 8.0995350621 16.0642291445 + O 5.7329277555 13.0634704961 7.7322152715 + H 5.5393918527 13.9492655706 8.1608040806 + H 6.7109932129 12.8181832643 8.0262665567 + O 16.5550179111 5.3285361431 0.8989741923 + H 16.6788592982 5.2279093682 1.8599717983 + H 16.3219432296 6.3307999467 0.9181680968 + O 6.5037305346 12.7790786044 13.3472103020 + H 7.4242507298 13.0120061028 13.5371260376 + H 5.9073277104 13.3804789726 13.8101407630 + O 15.4878549239 7.7806181881 5.0595021193 + H 15.7964208321 7.1400637505 5.7013999956 + H 14.9225871118 7.1657132175 4.5487281077 + O 5.0812645740 10.4709187608 2.0571408519 + H 5.2729196882 9.7678739685 2.6699178158 + H 4.5354913339 10.0615575903 1.3297966625 + O 4.9905873801 17.1105273230 3.4621763600 + H 4.9717335946 16.6396537298 4.3280439703 + H 4.4164829941 17.8563954387 3.7145873063 + O 1.0460434840 16.8478974523 3.2352248393 + H 0.7643288977 16.1026105213 3.8479782797 + H 1.7395884585 16.4094228703 2.7181031176 + O 17.1250783801 10.1278726487 15.9743338425 + H 17.5116844204 10.2168166963 15.0147384622 + H 16.5065411041 9.4072288622 15.9452154719 + O 18.1295325711 7.6908731107 2.8250544613 + H 18.0930513604 8.3524117078 3.5229383571 + H 18.7540105776 7.0780737330 3.1720077817 + O 13.6036148151 13.2077430799 18.5734598321 + H 13.9309229212 13.2281831409 19.5442090135 + H 13.5886180914 12.2288202228 18.4164954475 + O 5.4141408060 16.0892493499 8.4792281154 + H 5.3466278270 15.8908688070 9.4767671033 + H 4.9069772786 17.0249277195 8.4492696594 + O 11.0532111367 5.8975022238 13.8718025487 + H 10.5700162100 6.5453202777 14.4427615962 + H 10.9096136902 6.2153792204 12.9870041816 + O 8.8628493506 0.2520004394 6.1316072089 + H 8.2036795005 -0.0813219721 5.4978578429 + H 9.6586279840 0.4900535467 5.5452862030 + O 5.6272422872 10.1324048048 13.1494389529 + H 5.6686173923 10.2575700963 14.1229287825 + H 5.9193386657 10.9967446490 12.7819923596 + O 11.9045137260 18.2653666408 2.8879467677 + H 11.3368367195 17.5368611705 3.1091336434 + H 12.6415889972 17.8860835149 2.3476049023 + O 11.2104396685 15.2491565275 18.7910978636 + H 11.7722347086 14.5049787702 18.5259046692 + H 10.3220695230 15.2066932844 18.3057747691 + O 7.4685550480 15.0498153485 2.1365668618 + H 8.4237444479 14.8515727620 2.1972913528 + H 7.0918261200 14.8825483995 2.9994292288 + O 16.0075160951 7.6170817650 9.4202280426 + H 15.2016523966 7.5295879240 9.9693581085 + H 16.6987612950 7.9676281551 9.9971885114 + O 7.3588140184 12.2008831013 2.0573231555 + H 6.7572032454 12.8859234227 2.4277034441 + H 6.8800468343 11.3754421668 2.3112355476 + O 1.0286699400 12.1667401662 8.4408663129 + H 1.5205981265 12.7327092073 9.0609617359 + H 1.1066925654 11.2651309808 8.7892740377 + O 3.5346184750 1.9722788866 11.5326142115 + H 4.2877327603 1.4910290776 11.8948168882 + H 2.7665108290 1.3900696877 11.4628765852 + O 3.0813010095 9.7629571844 15.8149017418 + H 2.6252746516 10.6144940770 16.0973613794 + H 2.7610910643 9.1468509916 16.5296164699 + O 12.7717874588 11.9125709754 3.5392828279 + H 12.0362645775 12.1645385265 4.1454806842 + H 13.2317444708 12.7248511237 3.2090166863 + O 16.9687280383 5.0299687661 3.5358413710 + H 17.1774803570 4.0507787708 3.7001269776 + H 15.9783572412 5.0823339166 3.6237320922 + O 5.2606264199 2.6559730047 17.4580460101 + H 5.4787161095 3.2848660464 18.1931626732 + H 4.3140306115 2.5904199373 17.4804225447 + O 4.7474972674 4.4495799652 3.1329087266 + H 4.6420019307 5.1473326596 3.8850086400 + H 3.9307847574 3.9195986213 3.2376139074 + O 11.7066284234 6.0383438937 1.9191846005 + H 11.8763299170 5.3418718587 1.2825782981 + H 10.8708528098 5.7047546155 2.3463001012 + O 12.5820591569 8.0264853065 15.6942188805 + H 11.5788489134 7.8622617341 15.9942387071 + H 13.0164497497 7.3078936506 16.2479693863 + O 2.0820602438 12.0941663590 17.1324560473 + H 1.5978240600 12.9274230529 17.3214151716 + H 3.0443036842 12.4285353848 17.3149814585 + O 6.2035275195 9.3060219083 4.3805771883 + H 5.6729363519 10.0665086700 4.7719493943 + H 5.7555653161 8.5934355396 4.7718758226 + O 12.5842219567 1.7658266416 16.7155584879 + H 12.5233463949 2.1844408757 15.8006037070 + H 11.6839684600 1.3788620663 16.8691808860 + O 15.8511448398 18.7132829146 1.0606033983 + H 15.5723660632 17.8378759543 0.7625325028 + H 15.4184854293 19.3585285575 0.3552039189 + O 7.6447933803 12.1203969629 5.5475052048 + H 8.5824514669 12.2325978357 5.3767574719 + H 7.5863061972 11.1761427621 5.4735662023 + O 9.3795612432 4.8572518327 17.6253689251 + H 9.7952896453 4.3737372120 18.3379999557 + H 8.9017889125 4.1670815169 17.1558424294 + O 11.2754408316 2.7799414167 3.9725879809 + H 11.5512651248 1.8512216899 4.2037986659 + H 12.0129403502 3.3200753542 4.2236927918 + O 18.6553217572 16.3660316085 6.8419797978 + H 17.6593490546 16.3884588216 6.6829914174 + H 19.0776487069 15.5316343166 6.4181641740 + O 14.6614102587 1.6358174722 18.3722412874 + H 15.4069642200 1.7853624229 17.6601615117 + H 13.8534075832 1.4116638603 17.8069430449 + O 16.3664923906 17.4757195458 5.7383133212 + H 15.4048502617 17.6514701450 5.8393748123 + H 16.5732119373 17.8060527187 4.8103071026 + O 7.9528449298 17.2126329497 10.5517003277 + H 8.2127785787 17.9383424720 9.8404897909 + H 8.6339123921 16.5525806259 10.4199075894 + O 17.9582123512 9.2935801744 10.8345697033 + H 18.9535448360 9.2801892929 10.9645314673 + H 17.8212546889 9.9127392660 10.1492453567 + O 13.9768329756 4.4373642012 0.4696930054 + H 14.9271904634 4.7577179454 0.7009114700 + H 14.1550875789 3.4753215414 0.3239811260 + O 3.1635774651 9.5371414905 5.0002281689 + H 3.4142579740 10.3678191242 5.5266656511 + H 2.5844788444 9.8323394747 4.2648880480 + O 8.3479361001 3.0827490727 7.1924408167 + H 7.6323858275 2.8625603084 7.8430418970 + H 7.9775408982 2.8905534143 6.3211864979 + O 11.2087161454 3.2172891335 0.5691475321 + H 11.7286439641 3.0888843135 1.3413740293 + H 11.7724917056 3.0762576469 -0.1702557276 + O 3.0169136022 7.9011803160 7.0763078752 + H 2.0453707011 8.0762907916 7.0761585273 + H 3.2676093679 8.5338804705 6.2495763678 + O 7.3211317559 18.5653777127 4.0740066292 + H 7.7949995588 18.9073579796 3.3261490691 + H 6.3553111873 18.3434146186 3.7859491754 + O 14.1368012038 10.7010256982 0.2884350468 + H 14.6398802378 10.0652610215 -0.2196949182 + H 13.4198978995 10.1981004453 0.6832766464 + O 1.1408882350 7.5741236136 12.4487451041 + H 1.2118783970 6.6316146656 12.6427877375 + H 2.0632172154 7.8823156172 12.2535875126 + O 11.7637420923 11.6049638691 16.2171212149 + H 11.9833203720 10.6722123782 16.0714395482 + H 10.9086600087 11.6119595265 16.6707931085 + O 8.2962570939 5.5970757055 7.4738238856 + H 8.3666104100 4.6852266933 7.2284439238 + H 9.1885490242 5.9934760381 7.3169619034 + O 7.7506264969 0.3135032286 14.5376918231 + H 8.2341944305 0.6819117018 13.7705664178 + H 8.0021831483 -0.6200621728 14.5643225654 + O 12.9128628016 4.3800168763 5.5505605231 + H 12.4294843863 4.8888491565 6.2371366376 + H 13.2914507720 3.5693096615 5.9520789028 + O 4.0256557868 6.4201810270 4.9400864138 + H 4.8094242438 6.4109936214 5.6059380959 + H 3.2726592817 6.6253171962 5.5205733056 + O 17.8310642140 2.2881979907 4.2659785218 + H 18.2158405731 2.2739573339 5.1365422278 + H 18.0811274338 1.4824732806 3.8074474335 + O 17.0268723633 6.1873227411 7.1754165618 + H 16.8412277554 5.2612740689 7.4608299186 + H 16.4787434623 6.7805628146 7.8115827857 + O 16.6838496917 14.4428088978 2.5492749136 + H 17.0193364101 13.5123230067 2.4478484355 + H 17.2411829561 14.9152637672 1.7649682520 + O 13.5644431247 7.9996786996 13.0938679982 + H 14.0275535864 8.7921428034 13.5957433685 + H 12.8697726094 7.5916401894 13.7394158731 + O 2.0418447670 14.8918752997 1.4517744471 + H 2.6622310894 15.2887381541 0.8161904884 + H 2.5908602493 14.2276283319 1.9248966254 + O 16.4141374840 2.4874378299 16.5219353805 + H 17.2425938546 2.9283505307 16.9336816982 + H 16.3088079910 3.0967495470 15.7863323822 + O 17.2017778247 10.6866190431 13.2314043237 + H 17.7925160975 10.1257920375 12.6613174913 + H 17.3588997866 11.6935418353 12.9651132728 + O 9.8945879842 0.5833833148 12.1643739136 + H 9.8869460093 1.5480817784 12.4508014501 + H 9.5509373190 0.5672409571 11.2711946561 + O 2.5162540465 6.8109222842 2.4271484275 + H 2.9425204734 6.9853101836 3.2882564877 + H 2.0335360267 7.6264205351 2.2310940918 + O 8.4074166603 9.5073742787 6.4967865980 + H 8.0279815193 8.8729066943 5.8887072975 + H 9.2934190068 9.2046726153 6.7308072195 + O 2.9366035734 15.3114804352 7.0785927782 + H 3.5398018944 15.0020926153 7.7517981268 + H 3.1128258817 16.2423309105 6.9620244714 + O 15.7058082989 8.1375223258 0.7668621666 + H 14.7762038257 8.3296462242 0.9692812005 + H 16.2526906239 8.7868792060 1.2441658890 + O 3.1148127152 3.2975639664 5.4436821054 + H 2.5248703313 3.1402721651 6.1662600491 + H 2.8968006083 4.1970237186 5.1451690848 + O 6.9482319385 13.0191477305 18.4717725479 + H 7.4276582560 13.8863944365 18.3842633468 + H 7.1512135404 12.7147738474 19.4769580137 + O 2.6639248435 0.5456146904 18.3164531002 + H 2.7627178494 0.5185689523 19.2804008787 + H 2.5233941089 1.5125771572 18.1057796102 + O 15.7523263083 5.0673261296 15.2590098515 + H 16.3714171767 5.7550512200 15.5047183289 + H 14.8930995365 5.4386031380 15.3088417663 + O 0.4082135004 9.9460580587 17.6368889575 + H -0.4438395092 9.9701472415 17.1051942720 + H 0.9201935341 10.7598749986 17.4331106853 + O 11.2130262781 6.1428417094 7.3118578459 + H 11.9214116624 6.2284665451 8.0420184957 + H 11.2466047875 6.9320297641 6.7143486619 + O 11.1189395749 15.8265244375 14.7216234460 + H 11.5540182132 14.8767512586 14.5283859927 + H 11.5129072983 16.0575993716 15.5907636150 + O 0.9714281772 14.6922971124 5.1213542131 + H 0.7736588311 13.6823374792 4.8571899023 + H 1.7715199406 14.7036644490 5.6511355950 + O 9.1602348774 12.0798175028 16.6079445534 + H 9.0925023049 12.6747389472 15.8321836424 + H 8.3917765032 12.3297230581 17.2062897631 + O 18.0711374613 9.9421378753 1.3602528074 + H 18.2199776927 10.4477986517 0.5578514776 + H 17.4087301921 10.5015903888 1.8343679803 + O 4.6808013656 12.8549347088 17.0631912448 + H 5.4436556147 13.0949994369 17.7312272534 + H 4.8462805396 13.4588926207 16.3245455648 + O 4.4421531108 13.9709209497 14.5974565631 + H 3.7702705846 13.8063679101 13.9097419211 + H 4.5716551612 14.9171773904 14.5726313059 + O 10.3546884830 0.2301109950 0.2742122319 + H 9.6149442494 -0.2571356416 0.6629485025 + H 10.0935257385 1.1569210421 0.3186296547 + O 1.3044871306 9.9387796122 2.7577583453 + H 0.4028719366 9.7285114305 2.2356544644 + H 1.9110034700 10.1783527751 2.0534127036 + O 10.7365920527 12.3108253494 5.5441818923 + H 11.0065030820 12.9733891327 6.1901344817 + H 10.9420935992 11.4797526091 6.1092240310 + O 0.4842161815 2.6897037739 6.8233998688 + H 0.6293158972 2.2702082734 7.6567810109 + H -0.1887851704 3.3731054692 6.9387104180 + O 12.9804898384 5.3002903177 16.9857465942 + H 13.3781602999 4.9635145410 17.8782539583 + H 12.0747318148 5.5775678223 17.2638785510 + O 16.5309873032 -0.0092271775 14.3765426431 + H 16.1940995819 0.4103537197 13.5862102461 + H 16.4921655630 0.7423485300 14.9860253724 + O 17.6096955843 6.9106086234 16.5897871224 + H 18.1846667865 7.4541686226 16.0228309738 + H 17.7074896806 7.3410740379 17.4448314117 + O 1.9938009994 18.3598658331 11.2388577113 + H 2.6241304208 17.9487316712 11.8673942336 + H 1.6078557568 17.6690391090 10.6558080127 + O 0.4419595864 8.5381623560 15.0294460515 + H 1.1642112410 9.0088008878 15.3804328048 + H 0.6719376743 8.3277277676 14.1083541547 + O 18.8255646143 7.6782721992 5.7959630333 + H 18.1675649644 7.0793095579 6.3058411329 + H 19.4338670011 7.1513018434 5.2839239509 + O 11.1639578845 2.8401470256 7.8128427116 + H 11.4710413419 3.5775566101 7.2523554819 + H 10.2596743697 2.6921104335 7.4617256666 + O 11.7629559728 17.6959336067 12.4843223554 + H 11.1123883373 18.5031254689 12.5097890988 + H 11.6466630238 17.1905237732 13.3175041233 + O 8.1882727554 2.8161713711 11.2107833343 + H 7.8788752825 3.2341446014 12.1176253810 + H 8.8262440294 3.6251373473 10.8900366112 + O 18.7658399116 10.3220715942 6.3037480276 + H 19.0981139686 10.5235438987 7.1705600895 + H 18.6782491757 9.2834813973 6.1329612840 + O 17.2670598000 12.1647050595 8.5786782358 + H 18.2793360382 12.2534591360 8.5778218337 + H 17.0405738179 11.9148309764 7.6576902962 + O 14.5328907424 1.8710805723 6.1258271490 + H 15.0179815788 1.4669359174 5.3421769412 + H 14.3935023751 1.0523321514 6.7283269719 + O 17.1114209430 12.1766661105 17.9693538213 + H 16.1896478011 12.5357415867 18.0717874380 + H 17.2089287247 11.7300046904 17.0618083075 + O 12.7311538268 8.5912264319 1.5733547814 + H 12.9777081655 8.7384432816 2.5060846381 + H 12.0042928278 7.9299048037 1.6547560404 + O 18.9026783139 4.2031495447 9.0640067653 + H 19.1906740456 3.3899806285 9.5189176968 + H 18.5248328161 4.7449696059 9.7866404352 + O 4.5781101707 16.6867773017 16.6173175252 + H 4.5281149690 16.2866268363 17.5692029722 + H 3.7332806101 17.1868483557 16.5144872253 + O 6.7372523455 1.1459607170 1.0176415361 + H 6.9272304066 2.1188695767 0.8092619294 + H 6.0592961900 0.9977512059 0.3269890064 + O 7.5166647034 6.2867714750 1.4483591809 + H 6.8028970659 6.3413474263 2.0845409960 + H 8.1840570942 5.7141682242 1.8601140285 + O 5.9860377858 0.5757877125 11.7537525539 + H 6.1805770094 -0.3374904433 12.0685104621 + H 6.7916832135 0.8181881223 11.3265185159 + O 14.0560709793 14.2558509759 2.0839670906 + H 13.4315953482 14.9536515256 2.2483200448 + H 15.0179969837 14.5699484245 2.3350746889 + O 9.4091728663 4.8477027839 10.1932466006 + H 8.9590963958 5.0789842126 9.3469007718 + H 10.3526235811 4.8498020322 9.9665855199 + O 6.3490862166 6.8282947829 6.1910387196 + H 7.0689336846 6.1434226249 6.5483391734 + H 6.0872183327 7.1473412849 7.0680110717 + O 3.8021969544 0.1452975144 5.2804037336 + H 3.4662883463 1.0078282258 4.9679018020 + H 2.9120528272 -0.3422266209 5.3813008664 + O 3.5208689356 17.1581689741 13.3107208038 + H 3.5441682780 17.8618606808 14.0848233127 + H 4.4492811803 17.2887464758 12.9844238941 + O 12.1724724711 2.6061409644 10.2964693329 + H 11.7165686337 2.4515816932 9.3158117961 + H 11.5234473384 2.9448656516 10.9223143236 + O 18.9094416270 15.8234365183 13.1044522243 + H 19.0953673586 16.6159165314 13.7034220323 + H 18.2603662769 16.1956533068 12.4155263910 + O 6.6216054778 2.3698893109 9.1575544928 + H 7.1733044253 2.7565863361 9.9797099915 + H 5.6534284701 2.5079701740 9.2192152385 + O 13.8359549114 15.0662011972 16.7159849366 + H 13.7267998210 14.3991628473 17.5058609689 + H 13.7344492751 14.5450969024 15.9348230576 + O 10.8470508864 16.1704981637 4.3135644332 + H 9.9759366234 16.0531814877 4.7423333601 + H 10.6350278388 15.5694454657 3.5885119279 + O 10.2960284216 15.7199943770 9.6343554319 + H 10.6066925722 15.2281508386 8.8348542624 + H 11.0014701836 15.4884153940 10.2504963936 + O 0.7745079465 16.7178334630 9.3698671962 + H 0.4576654740 16.9227917431 8.4594215543 + H -0.0231692979 16.5662114594 9.8937124942 + O 16.1829914887 14.4896687619 5.3682090190 + H 16.3335063229 14.2062962584 4.4477250369 + H 16.3946949995 15.4466252655 5.3445244214 + O 0.3837931851 4.4497405655 12.0854343258 + H 1.2396112391 4.5955682472 11.5581222603 + H 0.1531710005 3.4642286911 12.2562407694 + O 6.8518125028 7.3467278592 17.9649559071 + H 6.8859196774 7.1377170253 18.8913912726 + H 7.2502279324 8.2180673929 18.0060684349 + O 6.2434430666 3.8622927267 0.5150574941 + H 6.8071653290 4.6531659597 0.4219081858 + H 5.6017230466 4.0175086500 1.2210631298 + O 15.6884136362 3.7885885252 7.8307222371 + H 15.3439251022 2.9783705939 7.3751470072 + H 15.3602133167 3.6339347430 8.8351161112 + O 11.6211435677 13.3808689604 11.3067892260 + H 11.6949885066 13.5878564335 12.2414292806 + H 12.4581949143 12.8764107932 11.1736785326 + O 17.9347664482 13.2690374958 12.5921375955 + H 17.4055789640 13.7859540665 11.9605255288 + H 18.4326006831 13.9427161533 13.0695050600 + O 13.6632136026 13.5976960321 6.1067727588 + H 13.5494425804 12.8488169525 5.4950576607 + H 14.6631014148 13.8375513253 5.9871773198 + O 6.0465443959 13.6385766515 4.2474425965 + H 5.9069051954 14.4084660263 4.8572892553 + H 6.6934581768 13.0258357697 4.7660128988 + O 2.4433887868 10.0076319254 10.4485234683 + H 2.7474696494 10.9340141726 10.6740100465 + H 2.8963970000 9.3400690704 11.0770217652 + O 2.5397319895 5.3918522888 10.9060339167 + H 3.1593717030 5.0173403388 11.5695225735 + H 2.7763997480 5.0792548789 9.9558657990 + O 1.7325777264 15.0909657038 17.4210298458 + H 2.6581600091 14.8139727884 17.2998425863 + H 1.7148575273 16.1223823213 17.4297966322 + O 17.8016642408 18.6561133587 3.2323217514 + H 18.6960844535 18.0780012471 3.2047583468 + H 17.5376098091 18.6813843954 2.2879432365 + O 12.9395944636 1.3620927476 1.7014892279 + H 13.5862943868 1.2092863812 1.0133302550 + H 12.1173613296 0.9714655940 1.3956559372 + O 13.1760969634 16.8250318362 0.9441670830 + H 12.4848381092 16.3904993672 0.3836389080 + H 13.9079505592 17.1182650641 0.4110844668 + O 17.3786867150 17.2640692877 11.0419065306 + H 16.5531447992 16.9810697161 11.4676655142 + H 17.1634585449 18.2016160799 10.8666591618 + O 4.4296305462 18.3991914508 7.9313129188 + H 4.2803722199 18.8576251611 7.0287205776 + H 4.1894393630 19.0116050870 8.6497799857 + O 11.9318311181 17.2767926600 6.8333293445 + H 11.9993557356 16.7863751355 5.9996459514 + H 10.9516966505 17.1461516579 7.0687192792 + O 8.5200076811 0.4362909491 8.9848542380 + H 7.6928755250 1.0102072908 9.0665970061 + H 8.4672958503 0.3880012130 8.0134072851 + O 13.8616200938 5.9613710022 8.1948311392 + H 14.6053981570 5.2897923258 7.9417927543 + H 14.0813403132 6.1479811010 9.1005670212 + O 18.9853959922 7.5541979830 0.2800158533 + H 18.7396660741 7.8623804216 1.1848220365 + H 19.2439695807 8.1664621480 -0.3837534885 + O 13.5906727846 0.1610275252 11.0442862945 + H 13.1184962421 0.9988210850 11.0324186000 + H 13.1272006464 -0.3425550058 11.8073889481 + O 1.6914922197 17.7345353214 16.7374725070 + H 1.2565670694 18.0152176786 15.9108370681 + H 1.8461440534 18.5647318173 17.3863795462 + O 3.9372728544 8.3790742202 12.1029747787 + H 4.5696106455 7.9913113638 11.4437925803 + H 4.6423826379 9.0426012060 12.5894731710 + O 3.9713048424 13.1637226280 2.1745174895 + H 4.3017214199 13.4153908814 3.0937240853 + H 4.3425471668 12.2215230778 2.1558902261 + O 15.8794357145 2.7083732195 12.9456137639 + H 15.6132388562 2.7546896368 12.0014013714 + H 15.8611946005 3.6050633176 13.2778784587 + O 0.2379035462 18.5207896335 14.2418407510 + H -0.6714696544 18.8345610777 14.2908834432 + H 0.6608870618 19.0648470521 13.5866225213 + O 2.3334395652 3.2776849874 17.7679042262 + H 2.0741329629 3.9908774035 18.4670540748 + H 1.6374047283 3.4388671148 17.1007888623 + O 14.9545854919 0.2260248876 3.7549408455 + H 14.0968850406 0.6045231523 3.4457417544 + H 15.2923687735 -0.0974396935 2.8769758253 + O 3.6793949521 2.4452077050 9.1768891004 + H 3.5252002153 2.4870238634 10.1298833834 + H 3.5799058672 3.2622234149 8.6810798854 + O 11.2615412903 0.2539591846 5.0126473964 + H 11.5588496787 -0.2586454559 4.2373756284 + H 11.6992399136 -0.1943325813 5.7754818456 + O 6.4245788029 2.6746276663 5.2794236048 + H 5.6310008373 3.1805406739 5.1279938590 + H 6.3048893211 1.9170649549 4.6643065066 + O 14.5017824169 10.5978929245 13.5605324597 + H 14.3660366136 10.9795129146 12.6695122276 + H 15.4966637051 10.5339269193 13.5353777007 + O 1.1555595382 18.4066296080 6.0466509562 + H 0.6648040246 19.1911343037 6.4190986866 + H 0.5334615651 17.6473572426 6.3340506520 + O 18.4918804975 1.8378074201 12.3461864364 + H 17.5537709213 2.1517105220 12.6063497648 + H 18.3262240890 1.7776511866 11.3817791181 + O 14.6913341849 3.3390564792 10.4611849425 + H 14.5683671903 4.2262263282 10.9043641192 + H 13.7893079804 2.8205268261 10.5840927782 + O 3.9220022746 12.0607389849 6.0123867887 + H 4.5158893311 12.4416374756 6.6831372461 + H 4.1892420901 12.4658068323 5.1948494171 + O 9.1316175701 16.7705736129 6.9568848791 + H 9.0236569058 17.7804374985 6.7625221932 + H 8.9247458654 16.7128100671 7.9162140285 + O 16.3255612818 14.3852152733 10.2587491176 + H 16.9626494220 13.9019021212 9.6922851623 + H 16.3895698383 15.2819190221 9.9119206113 + O 16.2093912228 0.8804130046 10.7758953994 + H 15.1824890318 0.6900723461 10.7931393678 + H 16.2644768436 1.5878824806 10.1211901947 + O 2.3067344553 14.2435687796 9.8585762647 + H 2.3220345547 14.4980517657 10.8758230042 + H 2.2407079246 15.0926084420 9.3936015598 + O 12.7475220903 3.5813496359 14.7868921900 + H 13.4505687124 4.0153881291 14.3058033577 + H 12.6762775556 4.1493687017 15.6230234312 + O 7.7950069938 4.3788935084 13.3766266559 + H 8.0469474302 5.2745968489 13.5533119797 + H 7.4892927515 3.8891788441 14.2106925654 + O 1.0652209642 1.6670365609 9.3138396929 + H 1.9886231272 1.7511699520 9.0692369355 + H 1.0882151451 1.0045385552 10.0418568972 + O 2.5298762952 4.8793099293 8.2886139353 + H 1.4530480230 4.8525636040 8.4115520834 + H 2.7704073420 5.7109680393 7.8399065847 + O 12.0526904867 13.4606218543 14.2452364550 + H 11.8972409543 12.5727584024 14.7871752845 + H 13.0046933509 13.4680015241 14.0191237346 + O 8.2704682446 9.3656625770 16.5304065636 + H 7.3711961469 9.6606408516 16.1839736290 + H 8.7859158107 10.1881631850 16.5884037814 + O 16.2793070844 10.4844469815 5.0320839751 + H 17.0297233667 10.7578742997 5.5141498153 + H 16.1609980365 9.5573097531 5.2642907890 + O 8.8062757127 14.1825275687 14.2705855083 + H 8.1746152862 14.9223841588 14.3350630743 + H 9.6716175289 14.6566132250 14.2372152414 + O 5.1778646683 14.5619269464 10.9490234507 + H 5.8184669895 13.8266588024 11.0194509134 + H 4.3102597917 14.2481276431 10.6168954858 + O 4.4577102035 0.3443873467 15.0168482462 + H 4.6711249651 0.6592720327 15.8922103794 + H 5.2419392885 0.5029998673 14.4616515995 + O 15.6402341349 16.2782100743 18.7287684839 + H 16.5501515905 16.2918021210 18.5040152532 + H 15.2482117976 15.8439080659 17.9491353875 + O 14.6758080647 5.4184773937 12.3429669049 + H 15.6475380314 5.6504168346 12.2232787268 + H 14.2117920301 6.2858744410 12.3017074831 + O 10.5900552832 3.1829156988 13.0819088861 + H 11.2044128872 3.4000225948 13.8275561881 + H 10.1262605821 4.0071169470 12.9462673656 + 632 + i = 47, time = 47.000, E = -3625.9771476068 + O 11.7152399532 10.9206637591 9.7348538002 + C 13.0026522842 10.2980677525 10.0262971379 + H 13.2196351345 10.5085673497 11.1229573733 + C 10.7390763178 10.1267223473 10.4246692141 + H 10.9424541303 10.2677267388 11.5132033582 + H 10.6689757114 8.2894585238 9.1763913891 + C 11.1666136205 8.6496619143 10.0792183239 + O 10.8721441741 7.7334668457 11.0861127768 + H 9.9261651599 7.6074528604 10.9953781897 + C 7.2018397743 10.3521281015 9.5564857355 + N 7.6501452316 11.6905176443 9.3050466962 + C 8.9500897899 11.6121102480 9.6059891692 + H 9.5940424952 12.4833747836 9.4894111183 + N 9.4211399845 10.3868169251 10.0149139840 + N 5.8641798939 8.4227152797 9.5187599187 + C 6.9389964746 7.6632227108 9.9345611202 + H 6.7790820120 6.6115245991 10.2323716300 + N 8.2067791786 8.1844042896 10.1456068600 + C 8.3263250569 9.5165407188 9.9537818843 + C 5.9384916831 9.7436922185 9.2437277503 + N 4.8845175943 10.4262135556 8.9219586560 + H 4.0236651398 9.9432450689 8.7018109993 + H 5.0580563939 11.4349448985 8.6840441212 + H 12.9116895673 8.5985594294 8.6945724257 + C 12.6946751843 8.8495983318 9.7867891124 + O 13.4703472249 8.0388868178 10.5655646314 + H 13.2875693601 7.9326054239 11.5617948702 + C 14.0360958844 10.9176574216 9.1888510083 + H 14.9792566416 10.4766703645 9.4473166643 + H 14.0009345699 12.0053704554 9.3898196244 + O 13.7867239038 10.6776244064 7.7789665332 + H 13.7546078692 11.5851430114 7.3826623309 + O 15.6236946335 16.5657824388 15.2253710562 + H 14.7149485873 16.3824197466 15.5536382411 + H 15.6400637610 17.4723652474 14.9155912059 + O 2.3889302518 14.6909245455 12.5931603704 + H 2.7787619845 15.4575317607 13.0729685228 + H 1.3861764586 14.9798975945 12.6977865757 + O 9.3114702150 4.6593161853 3.1241491217 + H 9.7448307380 3.7319086195 3.3472545055 + H 8.8398583890 4.8730950238 3.9446834013 + O 15.4296133569 13.8355390452 14.6091086104 + H 15.8365930250 13.6238287059 15.4711870737 + H 15.5232540980 14.8157404779 14.5666378889 + O 0.7645964422 12.0339832082 4.6026984539 + H 0.3820163833 11.4283076913 5.3118926963 + H 0.7317711954 11.4709314609 3.7992625404 + O 0.8107522272 5.4775074309 4.4254424876 + H -0.0665193704 5.0982781285 4.5436601911 + H 1.3053265996 4.8347176261 3.8545952411 + O 6.7655741585 16.4683927615 14.9497470331 + H 6.4962262239 16.6392410678 14.0032361882 + H 5.9820171362 16.7662634441 15.5164108092 + O 17.9684529649 4.3384683642 17.8741668858 + H 17.4177543562 4.8484246654 18.5509960807 + H 18.3103506592 5.0932130694 17.3499769441 + O 1.8028657663 5.3586575251 0.1968795329 + H 1.1367048982 6.1089259842 0.2509577401 + H 2.3609503751 5.7382715797 1.0120307512 + O 17.2792304195 6.3371595509 12.1343886658 + H 17.1947559501 6.8140684458 12.9692460607 + H 18.0122273042 5.7152840944 12.3565820573 + O 11.1979321480 7.2038872528 4.7953374996 + H 11.4917215870 6.4197065913 4.2891783646 + H 11.7584982783 7.9077265056 4.4552347087 + O 3.0317314239 9.7109280927 0.4896052504 + H 3.4775135518 9.0259026590 -0.1047217031 + H 2.8151609472 10.5393485717 0.0267011966 + O 18.8053542501 1.9629869075 1.0636364587 + H 18.1614098499 2.4402107681 1.5916216813 + H 19.0564875488 2.6290463985 0.4335558994 + O 14.0993749379 18.6603626131 8.0181509871 + H 14.2288102702 18.4291039981 8.9806826758 + H 13.2968459917 18.1678221913 7.8274755065 + O 8.7210956642 15.3514601958 17.8190571138 + H 8.5255280324 15.5260003543 16.8690285703 + H 8.3940023330 16.1744920453 18.3221398002 + O 14.5786454491 13.4096490879 12.1301720692 + H 15.3168297380 13.3799030773 11.5124721383 + H 14.9279536447 13.1035269599 12.9872079428 + O 14.3266053285 5.4951012023 3.6112580446 + H 13.7862622951 4.9971838946 4.3279408364 + H 13.7629701325 5.3137426819 2.7890266121 + O 4.7343457210 15.5994773758 0.3110696599 + H 4.7069978781 14.7055340660 0.6565038915 + H 4.9223522135 16.0940848130 1.1206188887 + O 5.7178775150 10.4406448018 16.1277941140 + H 4.8227863805 9.9225976060 16.1425505716 + H 5.5279449484 11.3635607937 16.3135670030 + O 9.9100979762 14.3095245946 2.2029555627 + H 10.4034003513 14.3578672958 1.3857993520 + H 9.7861545983 13.3382862240 2.3298602701 + O 4.3360108561 7.8653754121 17.9827678194 + H 5.2369476323 7.7389457453 17.9589294617 + H 3.8372426710 7.0634052177 18.1943692706 + O 18.4149817102 14.9073347558 0.5213018972 + H 18.3723827141 13.9863697081 0.3724155073 + H 19.2580231902 15.0159317679 0.9970081109 + O 11.3947682348 9.6461023748 6.9337482531 + H 11.9310106884 9.4701695236 6.0928480469 + H 12.1264901666 9.8524034219 7.5803388198 + O 7.6320314512 3.1227217034 15.8548804659 + H 7.7608303337 2.2070949298 15.6161572676 + H 6.7541320734 3.1535119427 16.2547848557 + O 5.9969810438 16.6941718957 12.2064301343 + H 5.4343263030 15.9659616085 11.8562998882 + H 6.7329302557 16.8528913448 11.4141829760 + O 2.0905325293 3.5364363608 2.6785450073 + H 1.9118674853 3.8968995393 1.8421768364 + H 1.8558498701 2.6111536852 2.7868568316 + O 6.1807109435 15.9019030497 5.6737255418 + H 6.1681623374 15.7106748459 6.6487464247 + H 6.9324877883 16.4641607514 5.5621342274 + O 1.8513009956 0.8031737295 2.2634234138 + H 1.5845696569 0.0883154262 2.7931402722 + H 0.9986289509 1.0633844692 1.8042266318 + O 16.1966952237 11.4306023981 2.3285828680 + H 15.9093944038 11.3811194643 3.2797171954 + H 15.4455710667 11.4211005537 1.7161417720 + O 11.7594369440 13.8905233839 8.0739202252 + H 12.1075020568 13.6711760289 8.9881502552 + H 12.5347186647 14.0387189224 7.5510250345 + O 13.1944916759 9.3433976666 4.5949863483 + H 13.4178859579 10.2030294821 4.2058409547 + H 14.0022390062 8.8673957204 4.8534352501 + O 14.6651517183 16.1850614142 11.7609732031 + H 13.7524259885 16.3356811128 11.4242772435 + H 14.6690722977 15.2558576307 12.0381114023 + O 8.0847361843 17.4407799874 0.5512266681 + H 7.4069455072 18.0056274208 0.2195345462 + H 7.6936880861 16.8316809804 1.1649403839 + O 9.8733864555 7.2124029029 16.0207516121 + H 9.4952842576 6.5672649837 16.6612490039 + H 9.2972185798 8.1036002606 16.0722184712 + O 5.7297561118 13.0653323701 7.7319700168 + H 5.5318854898 13.9464367114 8.1891238821 + H 6.7035576570 12.8107079129 8.0271507919 + O 16.5554603508 5.3347304883 0.8957817442 + H 16.6883159381 5.2118725725 1.8918444026 + H 16.3637002820 6.3337404388 0.8693418701 + O 6.5050656330 12.7804988785 13.3398792195 + H 7.4327142390 13.0284139047 13.5562159147 + H 5.9090355676 13.3841088525 13.7949895848 + O 15.4855446285 7.7851632596 5.0565945335 + H 15.8070115064 7.1539458721 5.6872420132 + H 14.9287375529 7.1851596873 4.5529344581 + O 5.0838670145 10.4666351796 2.0568467500 + H 5.2758772172 9.7618391045 2.6781892017 + H 4.5336211005 10.0805998425 1.3545457815 + O 4.9885415215 17.1088858107 3.4570926960 + H 4.9884749482 16.6416325004 4.3089570274 + H 4.4066800784 17.8482156834 3.6971891056 + O 1.0435803404 16.8471868053 3.2400606590 + H 0.7627475555 16.1053744574 3.8541023156 + H 1.7133495604 16.3942859036 2.7210629818 + O 17.1251851626 10.1219282966 15.9730841796 + H 17.5003095955 10.2095257268 15.0218404339 + H 16.5012564992 9.3894133237 15.9276937164 + O 18.1303068378 7.6853017676 2.8227313803 + H 18.1111204227 8.3639369250 3.5374739341 + H 18.7325798348 7.0840974984 3.2011876128 + O 13.5970659538 13.2033815709 18.5793998634 + H 13.9287232977 13.2300841877 19.5310891804 + H 13.5985804349 12.2307824732 18.3955799114 + O 5.4103647697 16.0935956722 8.4841969307 + H 5.3865748808 15.9068187338 9.4505011532 + H 4.9129146958 17.0406636697 8.4499717138 + O 11.0585785419 5.9001933205 13.8770304701 + H 10.5891874782 6.5397211901 14.4383566190 + H 10.9210911151 6.2166730743 12.9837923930 + O 8.8593285298 0.2473491006 6.1315907061 + H 8.2187884906 -0.0928594982 5.4964320117 + H 9.6774994990 0.4953767636 5.5341047942 + O 5.6331166815 10.1335504660 13.1509796728 + H 5.6896713581 10.2742777900 14.1196722643 + H 5.9045987997 10.9983247276 12.7930789175 + O 11.9006254677 18.2677055059 2.8859947598 + H 11.3120141971 17.5389294431 3.1209425854 + H 12.6100581202 17.8616103152 2.3686478775 + O 11.2000798073 15.2415222513 18.7977954250 + H 11.7729974162 14.5139615819 18.5321584376 + H 10.3351034023 15.2114971366 18.3246505511 + O 7.4699352898 15.0512842011 2.1397461746 + H 8.4084378204 14.8530476964 2.1824807358 + H 7.0805479557 14.8504141526 2.9951542584 + O 16.0028928928 7.6197409564 9.4209274824 + H 15.2270060524 7.5440017222 9.9727772670 + H 16.6903625770 7.9866241989 9.9969170394 + O 7.3598990174 12.2006709619 2.0523956263 + H 6.7605472719 12.9037395704 2.4111803772 + H 6.9021245344 11.4008784312 2.3300080485 + O 1.0294570759 12.1644450517 8.4499053086 + H 1.5288450631 12.7271040961 9.0975746478 + H 1.0847499727 11.2496983175 8.8050781527 + O 3.5317244191 1.9680675426 11.5291501517 + H 4.2891381298 1.4903287324 11.8678230221 + H 2.7631347784 1.3660868970 11.4652492175 + O 3.0773682461 9.7608824740 15.8155293849 + H 2.6391490271 10.6118401991 16.0814491271 + H 2.7506957366 9.1721355747 16.5265079036 + O 12.7714623225 11.9099371779 3.5378541825 + H 11.9900144006 12.1593094977 4.1405990761 + H 13.1986129888 12.6954414158 3.2256657949 + O 16.9634426261 5.0184318442 3.5451985431 + H 17.1806297873 4.0635594534 3.7053858442 + H 15.9557547040 5.0777425877 3.5982491060 + O 5.2675344533 2.6597669677 17.4517685100 + H 5.4994671552 3.2677505852 18.2031247266 + H 4.3285308680 2.5744145202 17.5029864052 + O 4.7380583156 4.4444297718 3.1310666202 + H 4.6399570885 5.1392653223 3.8563337137 + H 3.9222053488 3.9249544973 3.2415101651 + O 11.7054522068 6.0426357714 1.9137730724 + H 11.8632882492 5.3564222222 1.2791408853 + H 10.8701428168 5.7026920353 2.3293037696 + O 12.5883749155 8.0308713102 15.6935220923 + H 11.6089883245 7.8534710135 15.9934786233 + H 13.0349837284 7.2959252954 16.2483153368 + O 2.0872402407 12.0862038565 17.1380837723 + H 1.5910244949 12.9166203389 17.3343694500 + H 3.0450505500 12.4025831926 17.3181041535 + O 6.2009359204 9.3127830355 4.3859240912 + H 5.6294151832 10.0708465144 4.7542624236 + H 5.7247220286 8.5833265014 4.7404889863 + O 12.5853047863 1.7651848484 16.7117086689 + H 12.5222479721 2.1866933104 15.8326406933 + H 11.6864242226 1.3837251672 16.8688463155 + O 15.8558471405 18.7095707855 1.0603930325 + H 15.5515929505 17.8310595816 0.7903781843 + H 15.4199176226 19.3645593985 0.3744221008 + O 7.6395984314 12.1185753002 5.5519939677 + H 8.6062027090 12.2221222302 5.3529952862 + H 7.5929224305 11.1729419786 5.4947695873 + O 9.3830890690 4.8565592690 17.6228155742 + H 9.7883763506 4.3854219031 18.3440421483 + H 8.9069117872 4.1812206086 17.1552142661 + O 11.2719250416 2.7825661917 3.9739114220 + H 11.5384547364 1.8621616225 4.1864825835 + H 12.0036345632 3.3269848380 4.2147631171 + O 18.6520353480 16.3706428459 6.8365895186 + H 17.6744276056 16.3928463367 6.6854447787 + H 19.0921995885 15.5530584633 6.4227495884 + O 14.6623428068 1.6418916672 18.3750456701 + H 15.3948759737 1.8163123013 17.6462910988 + H 13.8600442964 1.4433541479 17.7950039128 + O 16.3620793118 17.4687666634 5.7415768246 + H 15.4010134559 17.6575984364 5.8227524091 + H 16.5660766016 17.7803366168 4.8389115881 + O 7.9505407004 17.2138222021 10.5471073206 + H 8.2126681294 17.9417286450 9.8652278894 + H 8.6306194912 16.5483576764 10.4299974320 + O 17.9660860908 9.2880993123 10.8328536652 + H 18.9631242215 9.2594473861 10.9638773963 + H 17.8593900570 9.9094139016 10.1458912817 + O 13.9760740175 4.4433539950 0.4677487110 + H 14.9173020474 4.7600796382 0.7213075562 + H 14.1751232682 3.4587834170 0.3206634141 + O 3.1660923446 9.5461683057 5.0020972903 + H 3.4296022348 10.3694711858 5.4943800367 + H 2.5780962089 9.8270051485 4.2704286234 + O 8.3419521070 3.0886374324 7.1964037470 + H 7.6272631719 2.8572300713 7.8533771258 + H 7.9556238023 2.8551009177 6.3394116115 + O 11.2082581813 3.2129965558 0.5732088088 + H 11.7384060720 3.0793801434 1.3473379950 + H 11.8043543545 3.0778137582 -0.1618951590 + O 3.0191882686 7.9016275957 7.0712030078 + H 2.0356759531 8.0663539201 7.0381620041 + H 3.2948754342 8.5225706698 6.2256068803 + O 7.3199959766 18.5720310722 4.0708948187 + H 7.7929091293 18.9074640619 3.2980691490 + H 6.3411928475 18.3594668514 3.7699781025 + O 14.1325836323 10.7008051746 0.2829735575 + H 14.6460848966 10.0445037994 -0.2185918886 + H 13.4377285473 10.1848682318 0.6686250068 + O 1.1356424870 7.5730096304 12.4535814741 + H 1.2145851785 6.6161702745 12.6314437860 + H 2.0472898308 7.8454776708 12.3005529941 + O 11.7647004590 11.6074565546 16.2162172393 + H 11.9745524325 10.6645130578 16.0731374977 + H 10.9235180447 11.6277414084 16.6840286819 + O 8.3030927908 5.6046634274 7.4725732428 + H 8.3554254340 4.6505933980 7.2199922368 + H 9.2020774143 5.9979743281 7.3231630677 + O 7.7532753750 0.3133296810 14.5329936577 + H 8.2252144798 0.6649703631 13.7507586119 + H 8.0057649413 -0.6161843355 14.5628260031 + O 12.9117781699 4.3712418509 5.5527128449 + H 12.4177558198 4.8866966258 6.2479549593 + H 13.2871561764 3.5778205539 5.9696629408 + O 4.0215380015 6.4199420630 4.9391762854 + H 4.8093738171 6.3995191837 5.6137879875 + H 3.2596736416 6.6409516439 5.5197651083 + O 17.8257927260 2.2831021913 4.2667128257 + H 18.2305792201 2.2704322366 5.1322735647 + H 18.1000451966 1.5099665843 3.8186265464 + O 17.0172221004 6.1898396092 7.1774383110 + H 16.8323078043 5.2739789979 7.4380832499 + H 16.4862007506 6.7616146745 7.8069825072 + O 16.6750826041 14.4424777931 2.5514308205 + H 17.0123076795 13.5251824636 2.4505119543 + H 17.2425621276 14.9213376290 1.7707189139 + O 13.5679226818 7.9993280935 13.0931201415 + H 13.9953969677 8.7969495630 13.5793400251 + H 12.8656057102 7.6189724304 13.7296033511 + O 2.0433524402 14.8882875013 1.4468887613 + H 2.6741534960 15.2605238543 0.8022463510 + H 2.5666213988 14.2306094815 1.9260858741 + O 16.4178165028 2.4839698608 16.5286445612 + H 17.2628241521 2.9052268315 16.9190081933 + H 16.3256595645 3.0929229965 15.7811428190 + O 17.1945381860 10.6878416136 13.2370662793 + H 17.7717819218 10.1453264326 12.6482469992 + H 17.3711122666 11.6793003604 12.9599423601 + O 9.8859004873 0.5798542283 12.1672464748 + H 9.9008481260 1.5174475658 12.4536686404 + H 9.5466471348 0.5989232994 11.2678660341 + O 2.5201496399 6.8121457440 2.4254071735 + H 2.9248296540 6.9899249775 3.2852649219 + H 1.9916991122 7.6105348997 2.2508221316 + O 8.4042485444 9.5068932898 6.4964504704 + H 8.0082366037 8.8700940727 5.8957939037 + H 9.2675674358 9.1974399179 6.7144925231 + O 2.9351336241 15.3082967828 7.0801333637 + H 3.5451649393 15.0108705150 7.7533775711 + H 3.1084296075 16.2482300242 6.9743079082 + O 15.7029343656 8.1366062265 0.7641116656 + H 14.7972363710 8.3202971991 0.9736466544 + H 16.2628985420 8.7682146426 1.2335968950 + O 3.1098581838 3.3008103056 5.4455687997 + H 2.4851077128 3.1380490747 6.1457711924 + H 2.8890372813 4.2048929330 5.1554469485 + O 6.9553417813 13.0227595000 18.4721119906 + H 7.4116793365 13.8904319043 18.4005006585 + H 7.1546166609 12.7275540770 19.4978987064 + O 2.6682126574 0.5420335117 18.3145805122 + H 2.7517703893 0.5513584305 19.2895043957 + H 2.5221808612 1.5018054211 18.0984692933 + O 15.7437612432 5.0693735378 15.2626714129 + H 16.3640124585 5.7494853644 15.5178346063 + H 14.8681405280 5.4656951224 15.3173242387 + O 0.4146529908 9.9421476588 17.6323746234 + H -0.4321841425 9.9784925892 17.1197363893 + H 0.9203871851 10.7402528695 17.4116805381 + O 11.2200195734 6.1422721985 7.3046805557 + H 11.9126401995 6.2282906454 8.0275411189 + H 11.2523197746 6.9148486261 6.7148159381 + O 11.1176293660 15.8235471105 14.7193022626 + H 11.5590229664 14.8715899427 14.5214554970 + H 11.5254882061 16.0143516764 15.6051659886 + O 0.9629703879 14.6895706950 5.1307226840 + H 0.8147998662 13.6908083968 4.8496426146 + H 1.7874363178 14.7219962376 5.6639390565 + O 9.1607479567 12.0806156934 16.6113965747 + H 9.0944566624 12.6687132163 15.8525947137 + H 8.4139191830 12.3205913060 17.1893946478 + O 18.0618786424 9.9413641537 1.3626205033 + H 18.2356247503 10.4085433926 0.5540818503 + H 17.4032177782 10.5345477971 1.8205062050 + O 4.6832759904 12.8472188552 17.0615422916 + H 5.4356939463 13.0803201019 17.7439332008 + H 4.8521268944 13.4593619587 16.3042259947 + O 4.4389377540 13.9673193711 14.5958232292 + H 3.7579265938 13.7949783576 13.9488650882 + H 4.5524365092 14.9090152553 14.5452623810 + O 10.3586642124 0.2314751362 0.2683921905 + H 9.6086397230 -0.2444520675 0.6640596150 + H 10.0913809377 1.1707071329 0.3073031954 + O 1.2971005492 9.9463043483 2.7542057625 + H 0.3974768609 9.7102304979 2.2495234948 + H 1.8603308441 10.2085082897 2.0425459678 + O 10.7400891484 12.3118390897 5.5503099980 + H 11.0134505366 12.9719662866 6.1763315109 + H 10.9225830717 11.5034692016 6.0930230948 + O 0.4851189652 2.6852423032 6.8233490558 + H 0.6260909923 2.2686806916 7.6691125528 + H -0.1906802958 3.3811371837 6.9411631810 + O 12.9881985143 5.3037116942 16.9821758602 + H 13.3685459143 4.9534637694 17.8830857780 + H 12.0559384732 5.5362049180 17.2681072832 + O 16.5308245436 -0.0027660557 14.3783540510 + H 16.1802933081 0.3992766948 13.6005832031 + H 16.4855104334 0.7564583079 14.9740668328 + O 17.6083825950 6.9155331253 16.5881366880 + H 18.1621717033 7.4395881557 16.0051273108 + H 17.7466435423 7.3476400765 17.4361529115 + O 1.9961183643 18.3561461101 11.2358834101 + H 2.6038636084 17.9396441716 11.8817685799 + H 1.6251560709 17.6872339212 10.6600790695 + O 0.4358642234 8.5300175332 15.0242923563 + H 1.1334910635 9.0179610556 15.3724481376 + H 0.6648167007 8.3231165229 14.1065601014 + O 18.8244469256 7.6809860412 5.7966710948 + H 18.1978490874 7.0554530934 6.3020955736 + H 19.4262323999 7.1579787465 5.2777619791 + O 11.1576023230 2.8369410626 7.8126021103 + H 11.4967979075 3.5696822642 7.2650513597 + H 10.2845246028 2.6868055773 7.4402503015 + O 11.7639468197 17.6947473327 12.4874879871 + H 11.0822932394 18.4795507943 12.5227213139 + H 11.6327206893 17.1846569589 13.2929259528 + O 8.1876077150 2.8147302409 11.2058647203 + H 7.8817050232 3.2289851844 12.0979301029 + H 8.8060194134 3.6299217405 10.8823343641 + O 18.7668497188 10.3183958488 6.3018988127 + H 19.0836387580 10.5570839989 7.1823570985 + H 18.6855262729 9.2699371589 6.1216448924 + O 17.2684776281 12.1703034793 8.5812365746 + H 18.2531303289 12.2726639805 8.5502065256 + H 17.0340043251 11.9323997215 7.6578668317 + O 14.5325934360 1.8713337305 6.1217928042 + H 15.0416760259 1.4778155449 5.3892949386 + H 14.3968189670 1.0810975514 6.7279897108 + O 17.1064704078 12.1794841718 17.9720819738 + H 16.1903045159 12.5375513960 18.0536188445 + H 17.2057166278 11.7560570565 17.0819341364 + O 12.7296358236 8.5951972200 1.5733039892 + H 12.9702259446 8.7434554308 2.4803583005 + H 12.0284430883 7.9294746912 1.6409766708 + O 18.9035147341 4.1982330063 9.0630072024 + H 19.1781664233 3.3936266256 9.5017210497 + H 18.5073972865 4.7359977118 9.7714430067 + O 4.5758209273 16.6909431465 16.6150914382 + H 4.5314724880 16.3076201307 17.5402080220 + H 3.7470008714 17.2049897613 16.5148164479 + O 6.7349569278 1.1407835996 1.0172464140 + H 6.9329177508 2.0831985995 0.8280795018 + H 6.0664731500 1.0083240551 0.3019206131 + O 7.5114345538 6.2884678643 1.4420667512 + H 6.7969860856 6.3328124097 2.1041548406 + H 8.2010067448 5.7343576742 1.8589000486 + O 5.9900473733 0.5752803765 11.7533479166 + H 6.2054235441 -0.3236687165 12.0801649617 + H 6.7951408513 0.8191192706 11.3144444809 + O 14.0632427116 14.2559181055 2.0783728306 + H 13.4391249686 14.9809142676 2.2496122157 + H 15.0038208915 14.5480811940 2.3322357643 + O 9.4074020450 4.8508570625 10.2005896076 + H 8.9842039407 5.0857868096 9.3523898308 + H 10.3518786912 4.8586879580 9.9725479413 + O 6.3500565768 6.8197961482 6.2019714847 + H 7.0662756373 6.1474165576 6.5686396209 + H 6.0688747553 7.1773869197 7.0601926913 + O 3.8076078100 0.1421694840 5.2730873758 + H 3.4870544431 1.0135498706 4.9398200153 + H 2.9326261655 -0.3240343296 5.3951982749 + O 3.5206321819 17.1622890531 13.3103742796 + H 3.5434808689 17.8375985269 14.0663119231 + H 4.4484815422 17.3018566688 12.9909675126 + O 12.1661497265 2.6009149125 10.2923909477 + H 11.7534929560 2.4745914529 9.3116769693 + H 11.5040895092 2.9235408071 10.9018467171 + O 18.9080503283 15.8269738446 13.0978200746 + H 19.0665425931 16.6138293858 13.6598686183 + H 18.2683961314 16.2126508548 12.4156533316 + O 6.6217940841 2.3682512292 9.1566709211 + H 7.1938473183 2.7367657634 9.9674079282 + H 5.6609196028 2.4718366875 9.2139853670 + O 13.8430765292 15.0672622999 16.7132031040 + H 13.7388311063 14.3830433972 17.5200043776 + H 13.7330126198 14.5242908299 15.9363786315 + O 10.8460410515 16.1718674450 4.3166481191 + H 9.9832371889 16.0348080250 4.7551823598 + H 10.6415724438 15.5810107286 3.6101759141 + O 10.2981743099 15.7188736638 9.6390941459 + H 10.5987256288 15.2253967615 8.8689274301 + H 11.0297683414 15.4990033298 10.2399794687 + O 0.7727285169 16.7218935600 9.3703997830 + H 0.4792939759 16.9142122498 8.4829762064 + H -0.0421754123 16.5684295261 9.8750416943 + O 16.1806217774 14.4836600259 5.3646603458 + H 16.3216473219 14.2093136356 4.4632335678 + H 16.3673302134 15.4541609659 5.3243359746 + O 0.3784871381 4.4509079877 12.0869578434 + H 1.2284273929 4.6192450328 11.5745908760 + H 0.1526549302 3.4947997746 12.2492713765 + O 6.8566642988 7.3535779710 17.9655080277 + H 6.8890043907 7.1335927639 18.8898345725 + H 7.2868317655 8.1974386338 17.9945904719 + O 6.2394623422 3.8642282353 0.5146953934 + H 6.7814294115 4.6402067237 0.4070054247 + H 5.6090831271 4.0258085626 1.2265633084 + O 15.6899371587 3.7911185111 7.8270061326 + H 15.3308231352 2.9901277840 7.3767009118 + H 15.3469647862 3.6333000570 8.8177273640 + O 11.6172359544 13.3758548208 11.3056125944 + H 11.7056513161 13.5789817527 12.2724009664 + H 12.4729626746 12.8953851484 11.1669677159 + O 17.9372386010 13.2618047748 12.5924449156 + H 17.4437074001 13.7918487208 11.9214246266 + H 18.4384521183 13.9265943724 13.0844552400 + O 13.6647907785 13.5997322970 6.1038661991 + H 13.5335883373 12.8458386507 5.5203489137 + H 14.6550802752 13.8344069907 6.0151969999 + O 6.0443824804 13.6456335621 4.2440444906 + H 5.8958955841 14.3924859409 4.8596959638 + H 6.7096636493 13.0235663499 4.7892670496 + O 2.4443880814 10.0099999849 10.4449970384 + H 2.7881389453 10.9145704206 10.6987852695 + H 2.8779540032 9.3451864303 11.0409646298 + O 2.5491736230 5.3900944897 10.9017687127 + H 3.2038243647 5.0289804899 11.5433812638 + H 2.7574646292 5.0810336688 9.9707229617 + O 1.7329965031 15.0933920437 17.4162880311 + H 2.6689269416 14.8254719790 17.2995148141 + H 1.7177176732 16.0951938241 17.4374121871 + O 17.8016681817 18.6628371470 3.2333176739 + H 18.6805758371 18.0790389685 3.1969426838 + H 17.5389716678 18.6745230046 2.2735848045 + O 12.9376405510 1.3632217457 1.7018831058 + H 13.5828059326 1.2290660318 0.9946164811 + H 12.1209719704 0.9592025917 1.4135499131 + O 13.1747712367 16.8252490547 0.9414582593 + H 12.5143566512 16.3911147891 0.3761197984 + H 13.8975402334 17.1130419533 0.4132895564 + O 17.3727067256 17.2661117723 11.0301367679 + H 16.5622104440 16.9785756777 11.4450764203 + H 17.1305734582 18.2030030365 10.8378926967 + O 4.4264128581 18.3889224152 7.9310653419 + H 4.3003511617 18.8538014919 7.0493153385 + H 4.1956022701 19.0279534513 8.6471242471 + O 11.9258282036 17.2763301298 6.8437250533 + H 11.9869999997 16.7910594603 6.0061001944 + H 10.9624433118 17.1424033757 7.0832911245 + O 8.5192952294 0.4337429015 8.9898617974 + H 7.6971099325 0.9960643274 9.0976057520 + H 8.4606582899 0.3869220383 8.0328964545 + O 13.8642155715 5.9537325997 8.1989952235 + H 14.5983718729 5.3116991027 7.9309445173 + H 14.0706677119 6.1318821824 9.1127885710 + O 18.9902957545 7.5494223498 0.2767212964 + H 18.7352540178 7.8553159683 1.1616671360 + H 19.2197636628 8.1779848585 -0.3675976622 + O 13.5896705620 0.1583945138 11.0358062490 + H 13.1113242382 1.0082207437 11.0472087542 + H 13.1230004097 -0.3516570911 11.7795863404 + O 1.6985107924 17.7345286372 16.7428591235 + H 1.2636120780 18.0120894122 15.9277134235 + H 1.8414506898 18.5752720729 17.3963966949 + O 3.9422263866 8.3816199034 12.1072501434 + H 4.5977306762 8.0173743142 11.4355519065 + H 4.6443334777 9.0647516501 12.6040243699 + O 3.9758968935 13.1612337593 2.1736216610 + H 4.2873442474 13.3938178218 3.0790029093 + H 4.3304723000 12.2397436981 2.1627542996 + O 15.8839403717 2.7095980671 12.9521640227 + H 15.5849465181 2.7729619716 11.9946703376 + H 15.9007347277 3.5970479529 13.3253707627 + O 0.2352163549 18.5218402614 14.2441617654 + H -0.6553663149 18.8384004948 14.2822938331 + H 0.6325183908 19.0634075401 13.5557437308 + O 2.3363420027 3.2769542190 17.7649683226 + H 2.0790504786 3.9943969368 18.4829135385 + H 1.6297638842 3.4377424084 17.1029646144 + O 14.9586693509 0.2236482911 3.7593753188 + H 14.0871166972 0.5871446878 3.4172852966 + H 15.2876011898 -0.0943837048 2.8927941863 + O 3.6759947223 2.4488915621 9.1747673091 + H 3.5069642286 2.4861609756 10.1578105799 + H 3.5600069912 3.2728799736 8.6873487641 + O 11.2576862952 0.2506141499 5.0114518595 + H 11.5875601128 -0.2885001235 4.2095316474 + H 11.6923185979 -0.2074539726 5.7623876111 + O 6.4323590139 2.6774884758 5.2826356220 + H 5.6444105226 3.1920098111 5.1230048040 + H 6.3003100038 1.9116844907 4.6770518136 + O 14.5045637724 10.6006601142 13.5629293754 + H 14.3584782330 10.9930856172 12.6698811926 + H 15.4806280489 10.5135536072 13.5426607621 + O 1.1632123303 18.4162021098 6.0515036903 + H 0.6545364819 19.1898929740 6.4472445368 + H 0.5527130881 17.6648713415 6.3496778154 + O 18.4916661020 1.8456200998 12.3494797357 + H 17.5593075657 2.1434021161 12.5974549978 + H 18.3233649110 1.7995062710 11.3848690790 + O 14.6991879120 3.3449819463 10.4559317873 + H 14.5266269690 4.2132618953 10.9098382589 + H 13.8051232719 2.8409103768 10.5746379280 + O 3.9262452732 12.0605656166 6.0150210461 + H 4.5122390583 12.4411427511 6.6866703520 + H 4.2120470135 12.4580990817 5.1856944798 + O 9.1387264868 16.7694005141 6.9559302779 + H 9.0239426178 17.7719802727 6.7557197732 + H 8.9256858124 16.7045366276 7.9217425567 + O 16.3263981894 14.3868510180 10.2530587545 + H 16.9622389093 13.9159564358 9.7018872879 + H 16.3760411158 15.2890487347 9.9039922536 + O 16.2086040682 0.8760032352 10.7761027962 + H 15.1949583189 0.6898676265 10.8197958007 + H 16.2512803598 1.5828475893 10.0969377070 + O 2.3091298051 14.2460116441 9.8504318869 + H 2.3099393718 14.5011475922 10.8828633074 + H 2.2379744534 15.1023636340 9.4178931126 + O 12.7453064242 3.5812431981 14.7894727651 + H 13.4605535299 3.9943948257 14.3062010083 + H 12.6960282397 4.1353804152 15.6225509575 + O 7.7987978775 4.3681843266 13.3726503659 + H 8.0303022419 5.2857574673 13.5315245368 + H 7.5076176490 3.9107294942 14.2041791872 + O 1.0695972408 1.6600171912 9.3018372369 + H 1.9720897075 1.7384489842 9.0967955548 + H 1.0786638154 1.0036779224 10.0600661484 + O 2.5299192885 4.8803364811 8.2908700283 + H 1.4576174855 4.8491335592 8.3966508257 + H 2.7710971233 5.7006417994 7.8249651399 + O 12.0549117308 13.4600299426 14.2463114929 + H 11.8845557684 12.5739249724 14.7733013148 + H 13.0209892028 13.4229147042 14.0303262001 + O 8.2736439851 9.3617672558 16.5352369073 + H 7.3922636240 9.6782048432 16.1826230185 + H 8.8046438938 10.1822688760 16.5966644937 + O 16.2826264480 10.4844884336 5.0310635389 + H 17.0296192918 10.7368179394 5.5262152909 + H 16.1483031619 9.5413177296 5.2667297588 + O 8.8018007540 14.1796377259 14.2706135015 + H 8.1946784281 14.9353739244 14.3589607843 + H 9.6728416114 14.6284637601 14.2294162849 + O 5.1767116970 14.5670892903 10.9488491223 + H 5.8089666848 13.8192922351 11.0268354097 + H 4.3244888951 14.2591430590 10.6252198829 + O 4.4575923185 0.3446828206 15.0220761747 + H 4.6575800020 0.6595270968 15.9113712647 + H 5.2356466269 0.5442430979 14.4734913501 + O 15.6437139749 16.2847525602 18.7249300607 + H 16.5758542459 16.3220301793 18.4830041475 + H 15.2387942971 15.8286425904 17.9355613553 + O 14.6782550571 5.4210980619 12.3370438517 + H 15.6519314226 5.6594417625 12.2364324876 + H 14.2465577153 6.2808290312 12.2740995020 + O 10.5959383606 3.1864177740 13.0756638314 + H 11.2095177901 3.4272067427 13.8191204175 + H 10.1193963657 3.9999154317 12.9625754290 + 632 + i = 48, time = 48.000, E = -3626.0161376807 + O 11.7160692786 10.9234489250 9.7280679521 + C 13.0017537389 10.2950811792 10.0213907839 + H 13.2046061520 10.5093897259 11.1302781189 + C 10.7385806705 10.1208636784 10.4217178468 + H 10.9406318053 10.2517798122 11.5016493816 + H 10.6698777945 8.2905937547 9.1884136695 + C 11.1644839674 8.6594752166 10.0780653634 + O 10.8685838499 7.7358030509 11.0853421205 + H 9.9201893906 7.6092686061 10.9740200284 + C 7.1959920309 10.3524905524 9.5516720688 + N 7.6486411425 11.6870339471 9.3059084267 + C 8.9463258819 11.6147733625 9.6052004866 + H 9.6081182566 12.4825468746 9.4685141086 + N 9.4197487342 10.3843863217 10.0155269550 + N 5.8601325454 8.4326836324 9.5206221743 + C 6.9404632282 7.6656411274 9.9333416246 + H 6.7920969946 6.5980127173 10.2434294245 + N 8.2103674189 8.1798563898 10.1518833335 + C 8.3212747723 9.5260887695 9.9576791555 + C 5.9377743741 9.7303910952 9.2479082804 + N 4.8798885461 10.4197571841 8.9187020335 + H 4.0183916059 9.9494770673 8.7250487301 + H 5.0468689754 11.4060444483 8.6903513994 + H 12.8851596547 8.5856969681 8.6917819782 + C 12.6943643527 8.8560423717 9.7783168229 + O 13.4744899195 8.0318103619 10.5681871944 + H 13.2943597753 7.9442169562 11.5499753844 + C 14.0432872699 10.9119272009 9.1852641654 + H 15.0003007956 10.4946691449 9.4350195091 + H 14.0307089388 11.9922446326 9.4325761325 + O 13.7856254106 10.6804415195 7.7871824461 + H 13.7757421349 11.6043270619 7.4121940060 + O 15.6235082873 16.5624742373 15.2242519181 + H 14.7171441448 16.3981610571 15.5816456075 + H 15.6383286731 17.4624844849 14.9158967355 + O 2.3881695355 14.6872221676 12.6020377407 + H 2.7758986165 15.4562238548 13.0742101196 + H 1.4018910324 14.9675068522 12.7127633751 + O 9.3059398989 4.6567200310 3.1188892278 + H 9.7382989037 3.7611715336 3.3301185626 + H 8.8786284598 4.8944122907 3.9712221677 + O 15.4236615699 13.8382713770 14.6106133994 + H 15.8390135210 13.6265421980 15.4766299283 + H 15.5255798942 14.7967371508 14.5633465248 + O 0.7622612646 12.0331212584 4.6040979595 + H 0.3779269917 11.4463856582 5.2899419821 + H 0.7234743576 11.4684140111 3.7923682079 + O 0.8136918358 5.4740797715 4.4282247639 + H -0.0727352825 5.0857182909 4.5318632997 + H 1.2993729660 4.8716488781 3.8506920032 + O 6.7661881904 16.4678800883 14.9447733870 + H 6.5106935099 16.6386029121 14.0079339979 + H 6.0133629034 16.7527565357 15.5127622362 + O 17.9713250924 4.3408761238 17.8799758325 + H 17.4234741808 4.8521314450 18.5396889062 + H 18.3298174848 5.0991777503 17.3582172124 + O 1.8066206795 5.3577325209 0.2010772847 + H 1.1594729408 6.0967173894 0.2485464995 + H 2.3653547236 5.7345204063 0.9895774976 + O 17.2764184636 6.3336960245 12.1375758175 + H 17.1921526301 6.8241863514 12.9872389709 + H 17.9729182087 5.7213991650 12.3438299130 + O 11.2006518068 7.2087769083 4.7970630977 + H 11.4804969479 6.4251703632 4.2807031884 + H 11.7466703997 7.9351700691 4.4626498616 + O 3.0366456683 9.7104015064 0.4965688471 + H 3.4690579428 9.0354466543 -0.1029390803 + H 2.8290169530 10.5472425776 0.0042082494 + O 18.8045883662 1.9629068645 1.0690563892 + H 18.1537923991 2.4532400829 1.6032376907 + H 19.0765877878 2.6367797474 0.4413790923 + O 14.1075877667 18.6558778093 8.0212263319 + H 14.2146419328 18.4250979437 8.9789811996 + H 13.3142664532 18.1927021533 7.8182290969 + O 8.7152599793 15.3589049304 17.8172660673 + H 8.5286797674 15.5139853941 16.8611872905 + H 8.4379621738 16.1697204919 18.2937228990 + O 14.5834222180 13.4148362024 12.1270869023 + H 15.3393920631 13.3786663253 11.5150642244 + H 14.9083255932 13.1154953175 12.9618398335 + O 14.3357915966 5.4821177441 3.6168101354 + H 13.8007980032 5.0080842454 4.3095863139 + H 13.7617464333 5.3135995465 2.7961728385 + O 4.7289781697 15.6010041228 0.3079111396 + H 4.7155311251 14.7026206638 0.6449396341 + H 4.8995270965 16.1061971170 1.1189345586 + O 5.7217417258 10.4424691675 16.1293978382 + H 4.8425145040 9.9262723941 16.1646040888 + H 5.5178563479 11.3634622654 16.3205568659 + O 9.8999436609 14.3122615829 2.2037970319 + H 10.4479608531 14.3719814720 1.4018374927 + H 9.8238431474 13.3321581057 2.3362172965 + O 4.3328000804 7.8661773901 17.9867804353 + H 5.2429352161 7.7225495963 17.9787550058 + H 3.8273902972 7.0559999482 18.2093003288 + O 18.4119771625 14.9046918622 0.5258193484 + H 18.3808445894 13.9629108330 0.3749085259 + H 19.2405986777 15.0092564938 0.9985047873 + O 11.3924044776 9.6451367529 6.9313040967 + H 11.9484023474 9.4686721737 6.0946411905 + H 12.0944790339 9.8692929167 7.5723797191 + O 7.6280741864 3.1224608520 15.8508386571 + H 7.7535774629 2.1993510912 15.6455726558 + H 6.7516302306 3.1394851068 16.2420258684 + O 5.9845268776 16.6961336510 12.2043978214 + H 5.4498128502 15.9919283304 11.8491696133 + H 6.7609392157 16.8734287177 11.4206217836 + O 2.0923958519 3.5351092916 2.6802817878 + H 1.9091265147 3.8791279652 1.8271364498 + H 1.8678260353 2.5949950535 2.7538886300 + O 6.1787740387 15.9034640358 5.6773152210 + H 6.1536270593 15.7300927182 6.6301225125 + H 6.9447980814 16.4620813863 5.5930532214 + O 1.8447420054 0.8071347080 2.2694607845 + H 1.5587357448 0.0606449634 2.7635581293 + H 0.9936181318 1.0238850513 1.7971664444 + O 16.1945027702 11.4362043857 2.3317290162 + H 15.8835725474 11.3586830325 3.2378018785 + H 15.4532697825 11.4118365073 1.7033468777 + O 11.7631649000 13.8869637736 8.0705350581 + H 12.1203411097 13.6768658087 8.9737788901 + H 12.5259943028 14.0362740458 7.5364240707 + O 13.1956540495 9.3513496523 4.5948995524 + H 13.4183331630 10.2187434145 4.2194059905 + H 14.0009189540 8.8991357315 4.8766229779 + O 14.6737101336 16.1866649355 11.7631818128 + H 13.7601882626 16.3383479917 11.4174570886 + H 14.6677154834 15.2509464458 12.0374811038 + O 8.0895353582 17.4371925596 0.5505400745 + H 7.3992133846 17.9988433610 0.2099478201 + H 7.7091230573 16.8220858200 1.1767388907 + O 9.8768702110 7.2132686049 16.0224038878 + H 9.5162491261 6.5717862140 16.6465984181 + H 9.3105115432 8.0891705672 16.0821171137 + O 5.7274593212 13.0678612598 7.7325337663 + H 5.5287560980 13.9333895985 8.2113864503 + H 6.6782858759 12.8056562210 8.0253437240 + O 16.5551939774 5.3418374854 0.8929506740 + H 16.7037208655 5.1940717578 1.9217408521 + H 16.4070840703 6.3288298682 0.8186904102 + O 6.5070014800 12.7812878529 13.3318524010 + H 7.4382590339 13.0461605588 13.5747655232 + H 5.9051099648 13.3926696281 13.7854758287 + O 15.4828960147 7.7904264029 5.0534057284 + H 15.8271225589 7.1597331769 5.6880235352 + H 14.9297101087 7.1987888518 4.5453472434 + O 5.0868864030 10.4629816399 2.0564707329 + H 5.2811911587 9.7488123353 2.6949147581 + H 4.5249611544 10.0972999349 1.3750362087 + O 4.9865720803 17.1074518309 3.4517024102 + H 5.0098101570 16.6382953772 4.2941362637 + H 4.3917354074 17.8451172422 3.6792487589 + O 1.0406890467 16.8466349083 3.2454574277 + H 0.7638925538 16.1127697178 3.8597787523 + H 1.6919038439 16.3744891545 2.7150865182 + O 17.1257043489 10.1164007474 15.9711258215 + H 17.4822633508 10.2015007388 15.0390195561 + H 16.4933101844 9.3679920087 15.9105327720 + O 18.1303338920 7.6809081950 2.8201734980 + H 18.1259632006 8.3732284058 3.5474367565 + H 18.7253145828 7.0686779340 3.2389661963 + O 13.5905319123 13.1988008617 18.5858105132 + H 13.9224394087 13.2402783715 19.5122849330 + H 13.6072648423 12.2349814861 18.3740096961 + O 5.4060238220 16.0987515571 8.4895412663 + H 5.4304235060 15.9196481565 9.4210777225 + H 4.9304246363 17.0409093196 8.4434971796 + O 11.0640758699 5.9027254577 13.8823199254 + H 10.6045058173 6.5362326112 14.4401158490 + H 10.9327288906 6.2219029775 12.9724475645 + O 8.8567866721 0.2431296634 6.1317010621 + H 8.2241165934 -0.1048154393 5.4860618611 + H 9.6907850786 0.4934331486 5.5330027333 + O 5.6389516440 10.1343328882 13.1525314687 + H 5.7104966171 10.2907679881 14.1201221857 + H 5.8910301127 11.0039143475 12.8041446415 + O 11.8965229624 18.2701040121 2.8839358477 + H 11.2831629408 17.5329617734 3.1322534414 + H 12.5839210934 17.8333474990 2.3828664370 + O 11.1897883244 15.2340253463 18.8051410317 + H 11.7760214932 14.5165440574 18.5341577866 + H 10.3453031113 15.2159285721 18.3388495451 + O 7.4705262489 15.0534767462 2.1422470338 + H 8.4036081715 14.8506884997 2.1691237822 + H 7.0659129220 14.8161860084 2.9985954683 + O 15.9988327541 7.6224175196 9.4209230505 + H 15.2408744834 7.5611009744 9.9824735961 + H 16.6871586783 8.0061801062 10.0004317060 + O 7.3610790978 12.2011194168 2.0474228602 + H 6.7687449839 12.9209013950 2.3952169607 + H 6.9195833130 11.4174831071 2.3463979415 + O 1.0301352416 12.1617864930 8.4591983456 + H 1.5361586681 12.7243683929 9.1321293728 + H 1.0671817032 11.2378718794 8.8228141539 + O 3.5278711599 1.9645058794 11.5259044897 + H 4.3009792331 1.4810763580 11.8419423365 + H 2.7631299721 1.3377885773 11.4714287461 + O 3.0729803168 9.7589865343 15.8163670916 + H 2.6564086817 10.6087626930 16.0625779247 + H 2.7437670890 9.1952500229 16.5229763792 + O 12.7701590043 11.9064303216 3.5372500139 + H 11.9514750665 12.1535103953 4.1297504605 + H 13.1722396935 12.6834765376 3.2355943808 + O 16.9578629450 5.0065039858 3.5543938855 + H 17.1820314905 4.0766633857 3.7107354198 + H 15.9370036166 5.0731510545 3.5759177774 + O 5.2753652288 2.6633511537 17.4452196252 + H 5.5216966924 3.2492247644 18.2126616785 + H 4.3267893438 2.5598561582 17.5238312512 + O 4.7290732127 4.4396589100 3.1295823449 + H 4.6369176075 5.1260869503 3.8190200638 + H 3.9094185918 3.9284839050 3.2420998954 + O 11.7035963627 6.0472899836 1.9091231693 + H 11.8560145176 5.3604038536 1.2634674004 + H 10.8703784098 5.7029481049 2.3123161798 + O 12.5940844821 8.0345467808 15.6940126586 + H 11.6513811738 7.8463008697 15.9860744548 + H 13.0484883967 7.2945464365 16.2395208331 + O 2.0928419080 12.0787243834 17.1440082455 + H 1.5826263744 12.9046589495 17.3448818668 + H 3.0410442475 12.3727853824 17.3165191796 + O 6.1981005799 9.3212802932 4.3911731140 + H 5.5954891793 10.0640238617 4.7301810440 + H 5.6864712818 8.5554147112 4.7155796679 + O 12.5855742799 1.7640655496 16.7082574085 + H 12.5255921999 2.1924714760 15.8594016698 + H 11.6951182107 1.3886566551 16.8683218681 + O 15.8602781898 18.7068598728 1.0598529689 + H 15.5328044065 17.8196313542 0.8142349918 + H 15.4290897638 19.3606140552 0.4038522435 + O 7.6351610730 12.1174756255 5.5563557169 + H 8.6272588808 12.2154044104 5.3319929101 + H 7.5962201905 11.1524618458 5.5187300519 + O 9.3867704677 4.8566620421 17.6201515292 + H 9.7874754350 4.3927188144 18.3606334558 + H 8.9031567118 4.1857519201 17.1440341780 + O 11.2674015279 2.7848861448 3.9744451670 + H 11.5237190257 1.8705459172 4.1723716149 + H 12.0050992050 3.3434920193 4.2121270693 + O 18.6490114206 16.3749723023 6.8312897320 + H 17.6955976141 16.3976564181 6.6850683732 + H 19.0987963411 15.5794723250 6.4260949291 + O 14.6635716108 1.6478360062 18.3770871128 + H 15.3724478952 1.8494308297 17.6431904061 + H 13.8718260242 1.4781867698 17.7854571837 + O 16.3573615717 17.4614275320 5.7449914040 + H 15.4005380840 17.6638349925 5.8071719546 + H 16.5618522546 17.7580355190 4.8642520080 + O 7.9481995346 17.2157630519 10.5419347582 + H 8.2062960405 17.9407070667 9.8976371717 + H 8.6358514176 16.5358750665 10.4397626351 + O 17.9749750489 9.2818662489 10.8323180899 + H 18.9620601095 9.2351701407 10.9612499458 + H 17.8933983849 9.9230047047 10.1265560969 + O 13.9759753020 4.4486588142 0.4660150680 + H 14.9017643948 4.7633584007 0.7366176748 + H 14.1919678220 3.4516470329 0.3169550771 + O 3.1690607407 9.5552999052 5.0042481891 + H 3.4420999750 10.3743547601 5.4599671996 + H 2.5679023019 9.8209705546 4.2753224800 + O 8.3363389619 3.0946863180 7.2005546010 + H 7.6204154056 2.8503634528 7.8648598156 + H 7.9281329162 2.8159003841 6.3519138633 + O 11.2065262727 3.2091654437 0.5767020864 + H 11.7572557421 3.0643077812 1.3656108680 + H 11.8423197388 3.0772997614 -0.1593584757 + O 3.0212987784 7.9027879973 7.0650061515 + H 2.0338547209 8.0547274351 7.0021554473 + H 3.3126605812 8.4981122490 6.2182864776 + O 7.3176051431 18.5786111201 4.0676794313 + H 7.7898150582 18.9082576169 3.2653442668 + H 6.3475401312 18.3750078508 3.7577797877 + O 14.1292462259 10.7011161671 0.2770254460 + H 14.6545216844 10.0230477997 -0.2185463353 + H 13.4407667909 10.1613052533 0.6621314873 + O 1.1299306421 7.5718747930 12.4586094151 + H 1.2162512293 6.6008427485 12.6179995560 + H 2.0421426654 7.8103336083 12.3465499719 + O 11.7664093131 11.6096883341 16.2147650216 + H 11.9666644857 10.6567102627 16.0749538629 + H 10.9280081217 11.6455552726 16.7001188531 + O 8.3102113825 5.6129397167 7.4716318087 + H 8.3464365401 4.6061944601 7.2118135427 + H 9.2123179753 5.9997265813 7.3296440162 + O 7.7557424400 0.3138588530 14.5283222866 + H 8.2169241138 0.6457891171 13.7305208767 + H 8.0091325687 -0.6189286069 14.5633297032 + O 12.9104303688 4.3626714539 5.5549939308 + H 12.4088248488 4.8864066172 6.2553716205 + H 13.2874810990 3.5809421099 5.9892474607 + O 4.0179563498 6.4194557847 4.9386978078 + H 4.8041695467 6.3903147955 5.6116038252 + H 3.2474830732 6.6571124665 5.5203705110 + O 17.8199445262 2.2798044951 4.2676167283 + H 18.2514233080 2.2649784638 5.1361660374 + H 18.1231529007 1.5136177554 3.8203418988 + O 17.0074706547 6.1931069789 7.1792022113 + H 16.8209902840 5.2798764930 7.4165066727 + H 16.4981943162 6.7390321476 7.8039574572 + O 16.6672059478 14.4426853707 2.5526894806 + H 17.0015942790 13.5376415516 2.4538246577 + H 17.2353683556 14.9185057497 1.7900357408 + O 13.5711381059 7.9988151028 13.0932636538 + H 13.9544801675 8.7935154366 13.5530961027 + H 12.8724966219 7.6535969822 13.7145998003 + O 2.0446176730 14.8852036968 1.4420869731 + H 2.6854562269 15.2322831738 0.7858457609 + H 2.5458569329 14.2264593173 1.9293969920 + O 16.4227067875 2.4802461262 16.5354404853 + H 17.2714441080 2.8787543695 16.9067117655 + H 16.3339488748 3.0939778653 15.7730278374 + O 17.1875908657 10.6899400005 13.2426765034 + H 17.7463632616 10.1664861797 12.6331979016 + H 17.3843849210 11.6514216021 12.9604382936 + O 9.8770048821 0.5761811821 12.1707067093 + H 9.9178953173 1.4906653849 12.4566349028 + H 9.5402923430 0.6306653694 11.2577302914 + O 2.5239852042 6.8135264681 2.4232937186 + H 2.9126154424 6.9925478906 3.2863115497 + H 1.9493858039 7.5972278392 2.2697279552 + O 8.4001236375 9.5070934853 6.4960951532 + H 7.9859979619 8.8619537203 5.8995061625 + H 9.2581821376 9.1858108061 6.7010191115 + O 2.9332049305 15.3049020223 7.0811116350 + H 3.5578358825 15.0189059721 7.7595015582 + H 3.1061011312 16.2596191479 6.9876929719 + O 15.7007501754 8.1352522788 0.7606241789 + H 14.8036308288 8.3117520421 0.9841576165 + H 16.2777588058 8.7524681461 1.2258056416 + O 3.1056583291 3.3040345829 5.4468379964 + H 2.4354504095 3.1339009732 6.1339315569 + H 2.8816429672 4.2119908813 5.1667022619 + O 6.9629086749 13.0259988891 18.4736070204 + H 7.3962950833 13.8966885859 18.4167327338 + H 7.1528220322 12.7424949441 19.5002897566 + O 2.6726296423 0.5388802445 18.3128120108 + H 2.7380250291 0.5817382192 19.3008556617 + H 2.5195352731 1.4911005932 18.0912222412 + O 15.7350764938 5.0707214330 15.2659463520 + H 16.3630273655 5.7521645385 15.5377039683 + H 14.8399153033 5.4952903691 15.3271082922 + O 0.4206655388 9.9378503633 17.6279135331 + H -0.4183659356 9.9873733183 17.1323853412 + H 0.9233060353 10.7259794973 17.3902152202 + O 11.2270236528 6.1412121695 7.2982873827 + H 11.9004787883 6.2293840853 8.0026333515 + H 11.2618577310 6.9016054922 6.7111304328 + O 11.1169529677 15.8196737325 14.7171933889 + H 11.5573243932 14.8829565696 14.5186702339 + H 11.5337327874 15.9709282210 15.6138278304 + O 0.9543026765 14.6862336891 5.1397347960 + H 0.8594300994 13.7106212991 4.8478027148 + H 1.8046537028 14.7377009818 5.6770198206 + O 9.1613540494 12.0810694236 16.6151750559 + H 9.0947145025 12.6687676411 15.8652223269 + H 8.4316922851 12.3134095079 17.1773858762 + O 18.0524073396 9.9403452007 1.3656149926 + H 18.2562264645 10.3747569917 0.5355029928 + H 17.3963008447 10.5685451909 1.8090023728 + O 4.6865346524 12.8398568247 17.0604680033 + H 5.4200916577 13.0594389131 17.7492412203 + H 4.8525750344 13.4572315133 16.2839607599 + O 4.4362234303 13.9633911122 14.5945234284 + H 3.7345581027 13.7797736718 13.9805060281 + H 4.5352778874 14.9155767939 14.5198954634 + O 10.3628579383 0.2332695199 0.2623091269 + H 9.6000512282 -0.2352296124 0.6652278326 + H 10.0898192437 1.1844737513 0.2966018118 + O 1.2884435421 9.9532958206 2.7510901911 + H 0.4051111276 9.6994567934 2.2702441512 + H 1.8209152095 10.2407754644 2.0190845438 + O 10.7435329020 12.3121143353 5.5559963418 + H 11.0233394804 12.9839886622 6.1716202677 + H 10.9007590687 11.5238521829 6.0750362950 + O 0.4859644605 2.6811516434 6.8221109590 + H 0.6203414365 2.2624152498 7.6933488122 + H -0.1897824854 3.3871547254 6.9483709167 + O 12.9953996365 5.3070528506 16.9795479124 + H 13.3596736581 4.9472261823 17.8788174554 + H 12.0448278965 5.4928220831 17.2668814615 + O 16.5309438136 0.0034066443 14.3808678845 + H 16.1601418781 0.3935566264 13.5974436919 + H 16.4789833255 0.7746189801 14.9713350686 + O 17.6066192494 6.9199827606 16.5864547745 + H 18.1494159866 7.4316404419 15.9787362841 + H 17.7843452425 7.3549015248 17.4364788165 + O 1.9985850935 18.3533982936 11.2333907321 + H 2.5831298077 17.9275971876 11.8981657257 + H 1.6381277876 17.6961732145 10.6550165531 + O 0.4278581719 8.5209628921 15.0188617803 + H 1.1261945931 9.0427403765 15.3746971503 + H 0.6619426430 8.3148643663 14.0963887304 + O 18.8224815917 7.6841915276 5.7982637796 + H 18.2333275813 7.0341898665 6.2943738411 + H 19.4269513408 7.1543983140 5.2646490112 + O 11.1519472076 2.8339085375 7.8124122559 + H 11.5224436383 3.5601952305 7.2805657285 + H 10.2967376826 2.6781465636 7.4178584370 + O 11.7646336705 17.6945013219 12.4903296717 + H 11.0594728088 18.4435455936 12.5329074844 + H 11.6173844200 17.1735758751 13.2766867065 + O 8.1873264394 2.8143915890 11.2012561706 + H 7.8871518761 3.2197120064 12.0654001438 + H 8.7747673039 3.6184839338 10.8766571012 + O 18.7672404796 10.3137322322 6.2997112975 + H 19.0705770475 10.5866899856 7.1959476696 + H 18.7003217299 9.2721175075 6.1169474920 + O 17.2698659200 12.1758046564 8.5836598401 + H 18.2296257337 12.2930574567 8.5216994372 + H 17.0271921645 11.9520546360 7.6611749397 + O 14.5322934190 1.8713398826 6.1183444657 + H 15.0674136529 1.4883856209 5.4310582325 + H 14.3988943132 1.1158342197 6.7252903849 + O 17.1014349584 12.1824149306 17.9748652362 + H 16.1960465476 12.5365186390 18.0323007936 + H 17.1970133948 11.7825605163 17.1066121860 + O 12.7283733171 8.5995081811 1.5724212079 + H 12.9660298531 8.7520626721 2.4695622434 + H 12.0500446858 7.9218156883 1.6247853802 + O 18.9042484976 4.1940911495 9.0615183636 + H 19.1708262242 3.3865600614 9.4889156102 + H 18.4904922892 4.7287170992 9.7575923340 + O 4.5736325878 16.6948931099 16.6133567117 + H 4.5369182923 16.3321430367 17.5042121244 + H 3.7582152669 17.2238070675 16.5156302900 + O 6.7324899884 1.1355212843 1.0163401227 + H 6.9395321298 2.0498238773 0.8498238452 + H 6.0752600228 1.0180818263 0.2802910757 + O 7.5059321446 6.2901972721 1.4357979946 + H 6.7919053176 6.3237302273 2.1246654752 + H 8.2199148403 5.7526486246 1.8592584089 + O 5.9936688006 0.5743973319 11.7535466460 + H 6.2263213825 -0.3093338437 12.0914289433 + H 6.8077557070 0.8273878292 11.2963035400 + O 14.0706191651 14.2554231096 2.0730075666 + H 13.4495438137 15.0114005105 2.2482698168 + H 14.9840572673 14.5237772164 2.3260022562 + O 9.4058218459 4.8542267843 10.2080188254 + H 9.0047613620 5.0944774495 9.3533811528 + H 10.3535513318 4.8670853902 9.9791683195 + O 6.3512659580 6.8106515102 6.2131339604 + H 7.0585412391 6.1616493573 6.5843416665 + H 6.0485639203 7.2119023996 7.0553645630 + O 3.8124654278 0.1390940362 5.2655214022 + H 3.5113575657 1.0192025660 4.9143068001 + H 2.9537133417 -0.3043761631 5.4110475382 + O 3.5207683534 17.1673074674 13.3107305067 + H 3.5394275217 17.8063803565 14.0426485216 + H 4.4476462644 17.3104189068 12.9936216767 + O 12.1599830297 2.5952607823 10.2868475087 + H 11.7961357512 2.5036754175 9.3273347393 + H 11.4769321754 2.9035708454 10.8879971550 + O 18.9062364434 15.8304574310 13.0905390923 + H 19.0395289711 16.6162978627 13.6197569774 + H 18.2850842059 16.2275876921 12.4206941659 + O 6.6232077412 2.3668951710 9.1558458332 + H 7.2023585992 2.7124081998 9.9521141262 + H 5.6608676422 2.4367472634 9.2120350362 + O 13.8498208698 15.0680507291 16.7118377241 + H 13.7526417658 14.3755959004 17.5195447649 + H 13.7317217420 14.4959937608 15.9305973495 + O 10.8447041687 16.1736166731 4.3203993771 + H 9.9911773214 16.0229197537 4.7764654622 + H 10.6515436836 15.5776603352 3.6127549860 + O 10.3000618787 15.7179230477 9.6440889743 + H 10.5917389422 15.2181200670 8.8931491066 + H 11.0567108559 15.5110742442 10.2350471032 + O 0.7714348928 16.7257343243 9.3718805562 + H 0.4958107780 16.9054516172 8.4929919869 + H -0.0652529996 16.5711940140 9.8576167226 + O 16.1783255455 14.4779012904 5.3619118190 + H 16.3130094592 14.2101374364 4.4652990285 + H 16.3370236966 15.4604816947 5.3057455171 + O 0.3729798895 4.4523033324 12.0886234260 + H 1.2145494568 4.6402995197 11.5920470065 + H 0.1569826379 3.5259975606 12.2413233983 + O 6.8609972780 7.3599814273 17.9654759310 + H 6.8956257132 7.1199359734 18.9027091993 + H 7.3330696737 8.1923631502 17.9764780681 + O 6.2354301761 3.8653704556 0.5138702078 + H 6.7623192391 4.6400197846 0.3937944725 + H 5.6130967435 4.0381621702 1.2417131352 + O 15.6911473234 3.7934383955 7.8247623326 + H 15.3180807733 3.0021254850 7.3715019867 + H 15.3405672315 3.6355705615 8.7833807342 + O 11.6137816841 13.3708347513 11.3046232883 + H 11.7133739367 13.5697134033 12.2998507580 + H 12.4820520623 12.9176568688 11.1606707742 + O 17.9393277653 13.2541467302 12.5921746016 + H 17.4833502918 13.7961418098 11.8838980759 + H 18.4455803189 13.9153009883 13.1042079308 + O 13.6670470452 13.6018598245 6.1012963295 + H 13.5172766340 12.8392716653 5.5402662230 + H 14.6374638688 13.8318708951 6.0405959244 + O 6.0423944248 13.6520068669 4.2407416481 + H 5.8864806783 14.3817313898 4.8643023343 + H 6.7183866069 13.0265187362 4.8059412906 + O 2.4451875564 10.0132093346 10.4413452745 + H 2.8263300899 10.8818420302 10.7233158499 + H 2.8650423670 9.3523604047 11.0072206534 + O 2.5587860290 5.3881890441 10.8979230851 + H 3.2476266062 5.0415991811 11.5108469839 + H 2.7391819244 5.0846052423 9.9870557259 + O 1.7336141787 15.0956325126 17.4118267536 + H 2.6773677178 14.8415893233 17.2980330648 + H 1.7199375332 16.0640883442 17.4398352724 + O 17.8029878746 18.6688038228 3.2337414382 + H 18.6467562381 18.0895221987 3.1911498004 + H 17.5379402140 18.6680185156 2.2649652456 + O 12.9362439909 1.3649985729 1.7028372282 + H 13.5816227519 1.2484302879 0.9723996274 + H 12.1153840166 0.9384143543 1.4282503016 + O 13.1727083091 16.8254576554 0.9397836746 + H 12.5393353388 16.3912292104 0.3643488480 + H 13.8989453700 17.1092958832 0.4044629284 + O 17.3670715813 17.2683107015 11.0180473206 + H 16.5575096120 16.9693208370 11.4270258268 + H 17.0998541404 18.2072813214 10.8082841855 + O 4.4230377696 18.3791986429 7.9308925342 + H 4.3208761373 18.8478907723 7.0737046048 + H 4.2026150102 19.0436968657 8.6389183866 + O 11.9196135738 17.2759583883 6.8542342511 + H 11.9757017144 16.7921293085 6.0100905059 + H 10.9766431242 17.1378389408 7.0971993938 + O 8.5181811182 0.4311143739 8.9954380261 + H 7.7025559183 0.9815556514 9.1331847718 + H 8.4606653390 0.3830612889 8.0385084023 + O 13.8671137397 5.9455644249 8.2025874357 + H 14.5823634690 5.3364047301 7.9205850375 + H 14.0608035117 6.1192531590 9.1347689423 + O 18.9952421959 7.5426061917 0.2735661120 + H 18.7269515172 7.8560168501 1.1425865557 + H 19.2030135944 8.2140235064 -0.3608625316 + O 13.5885569001 0.1556030130 11.0276701473 + H 13.0993361694 1.0193825109 11.0580166546 + H 13.1218295831 -0.3608457979 11.7463281023 + O 1.7061285261 17.7352958842 16.7494306352 + H 1.2656772586 18.0124746135 15.9396655686 + H 1.8353556658 18.5683790513 17.3922740766 + O 3.9487042087 8.3847954686 12.1114740928 + H 4.6150339965 8.0455644275 11.4313258051 + H 4.6297900383 9.0776831195 12.6108389323 + O 3.9806371761 13.1586021559 2.1730693870 + H 4.2746990747 13.3764921812 3.0628373598 + H 4.3167122054 12.2545023829 2.1653730762 + O 15.8885827278 2.7102997770 12.9583774685 + H 15.5563999685 2.7937583694 11.9942588893 + H 15.9380951784 3.5961692800 13.3740555441 + O 0.2337463759 18.5220947698 14.2466020097 + H -0.6587044285 18.8461599233 14.2749739678 + H 0.6068815443 19.0644936633 13.5194843344 + O 2.3386939024 3.2766438134 17.7625058878 + H 2.0889553867 3.9914247644 18.4876481350 + H 1.6251282239 3.4348639374 17.1057786059 + O 14.9618856704 0.2216920010 3.7637065837 + H 14.0834426998 0.5675969258 3.3943685584 + H 15.2893413605 -0.0915546200 2.9059140218 + O 3.6730444510 2.4520835073 9.1718607286 + H 3.4936985473 2.4885132318 10.1874104109 + H 3.5361803431 3.2903397330 8.6935518545 + O 11.2539602291 0.2474665224 5.0103046638 + H 11.6174541347 -0.3104576090 4.1843587820 + H 11.6845921816 -0.2205244657 5.7537535344 + O 6.4404694252 2.6796960388 5.2854998474 + H 5.6487465560 3.2109180574 5.1168182826 + H 6.2990033823 1.9087301022 4.6934523360 + O 14.5069134743 10.6035942132 13.5651636242 + H 14.3491040484 11.0045022029 12.6744486104 + H 15.4723254470 10.4934441943 13.5502904199 + O 1.1701342548 18.4263880209 6.0569925253 + H 0.6536505454 19.1816516064 6.4687397033 + H 0.5751158603 17.6819726491 6.3604822230 + O 18.4911306681 1.8537122066 12.3524545995 + H 17.5672800401 2.1334368245 12.5928312448 + H 18.3236644541 1.8174460628 11.3893934450 + O 14.7068198209 3.3506668166 10.4507754131 + H 14.4855043280 4.2003371410 10.9173100346 + H 13.8275612456 2.8720007602 10.5585247009 + O 3.9301008494 12.0598986998 6.0174024511 + H 4.5152725097 12.4431739193 6.6938057128 + H 4.2373896337 12.4543050277 5.1734409190 + O 9.1456773258 16.7686615097 6.9554423270 + H 9.0260383919 17.7578456125 6.7478372279 + H 8.9278285204 16.6948198538 7.9206527560 + O 16.3273521152 14.3884869310 10.2476732075 + H 16.9638571913 13.9219179721 9.7045439267 + H 16.3602454705 15.3007313931 9.8984195796 + O 16.2071890895 0.8716799090 10.7760026413 + H 15.2167629979 0.6873167024 10.8494207502 + H 16.2384993173 1.5752790600 10.0738119809 + O 2.3119177707 14.2480803521 9.8440594551 + H 2.2969395812 14.4988911833 10.8724270751 + H 2.2294614720 15.1191382925 9.4368572507 + O 12.7427045145 3.5811078771 14.7927730441 + H 13.4764705764 3.9751610210 14.2989622790 + H 12.7164155979 4.1213789734 15.6188032901 + O 7.8024014886 4.3569107975 13.3684724130 + H 8.0137208180 5.3007982664 13.5141838544 + H 7.5305007866 3.9379529010 14.2004801631 + O 1.0719761502 1.6521848347 9.2908843322 + H 1.9890932034 1.7311184393 9.1173212696 + H 1.0678635076 1.0057114907 10.0696903352 + O 2.5285471160 4.8811095910 8.2934151948 + H 1.4864117058 4.8457707847 8.3796186922 + H 2.7705950341 5.6930964292 7.8098855638 + O 12.0575950784 13.4585102814 14.2472870814 + H 11.8732721581 12.5878879527 14.7582652956 + H 13.0328998558 13.3780979454 14.0434175510 + O 8.2768433829 9.3579238040 16.5399524969 + H 7.4147606864 9.6952933745 16.1834565688 + H 8.8218286106 10.1793021358 16.6041854550 + O 16.2846672232 10.4841780305 5.0291215634 + H 17.0506047684 10.7226423467 5.5508608296 + H 16.1336737666 9.5261487401 5.2662543970 + O 8.7973874178 14.1765039494 14.2707225638 + H 8.2105644798 14.9510213926 14.3847319562 + H 9.6745065582 14.6016171650 14.2227531650 + O 5.1760918593 14.5722502260 10.9485868564 + H 5.7960597859 13.8128821707 11.0355205738 + H 4.3311551497 14.2644252041 10.6301538323 + O 4.4571054683 0.3446855514 15.0269393528 + H 4.6462630904 0.6609202322 15.9340161313 + H 5.2325688510 0.5865948098 14.4871715213 + O 15.6467314576 16.2909371495 18.7207699396 + H 16.6080471494 16.3529949579 18.4618204240 + H 15.2303749016 15.8177205047 17.9265663724 + O 14.6811013613 5.4233123243 12.3308133699 + H 15.6534093426 5.6682152896 12.2501206006 + H 14.2777044127 6.2820675030 12.2494380141 + O 10.6024240992 3.1893518248 13.0694834659 + H 11.2167438154 3.4527332929 13.8075488979 + H 10.1036576912 4.0025241384 12.9790162421 + 632 + i = 49, time = 49.000, E = -3626.0492044001 + O 11.7165874262 10.9266465671 9.7209854491 + C 12.9994300545 10.2927511946 10.0175757683 + H 13.1903019952 10.5050259662 11.1280667716 + C 10.7398613003 10.1139049771 10.4187813718 + H 10.9335136084 10.2372217117 11.4914309978 + H 10.6685156453 8.2952165915 9.1937158323 + C 11.1625630584 8.6698294407 10.0767002705 + O 10.8657865437 7.7380324648 11.0852465677 + H 9.9008104156 7.6072242230 10.9513085632 + C 7.1914898473 10.3530593977 9.5464688109 + N 7.6474551056 11.6822848254 9.3071252541 + C 8.9425201960 11.6186839102 9.6041120953 + H 9.6215332464 12.4766803986 9.4507522322 + N 9.4172262017 10.3824983497 10.0157651551 + N 5.8563674589 8.4402427298 9.5228695866 + C 6.9424365727 7.6701115915 9.9322834765 + H 6.8049034748 6.5935480566 10.2486755320 + N 8.2135521820 8.1751381896 10.1582587438 + C 8.3141159155 9.5354670169 9.9609937426 + C 5.9394322218 9.7171462857 9.2534869242 + N 4.8749896511 10.4144283642 8.9149477304 + H 4.0048835064 9.9523938456 8.7469770634 + H 5.0319406687 11.3772486556 8.6942407461 + H 12.8586434744 8.5746397236 8.6992724260 + C 12.6936932616 8.8611324049 9.7699153077 + O 13.4796298302 8.0238184996 10.5705009344 + H 13.2972793964 7.9644413117 11.5389678252 + C 14.0503426334 10.9068980682 9.1814404953 + H 15.0294153110 10.5101479889 9.4255295363 + H 14.0635657247 11.9777941549 9.4724943738 + O 13.7847889812 10.6841452944 7.7953978386 + H 13.7959544897 11.6150482926 7.4403101203 + O 15.6228919038 16.5579992906 15.2234323231 + H 14.7251079924 16.4162049510 15.6104097711 + H 15.6392690612 17.4662619118 14.9103941175 + O 2.3864226975 14.6837050748 12.6109262729 + H 2.7771675601 15.4588472928 13.0725301064 + H 1.4273585951 14.9513853862 12.7264796251 + O 9.3004975251 4.6538196254 3.1139603632 + H 9.7310799494 3.7984086508 3.3111290944 + H 8.9188059235 4.9153082397 3.9950287936 + O 15.4176454088 13.8401797463 14.6125827873 + H 15.8397370989 13.6290920229 15.4770167865 + H 15.5313685500 14.7905597559 14.5591403023 + O 0.7598059942 12.0324207694 4.6049406794 + H 0.3739564629 11.4621351692 5.2710068189 + H 0.7181206942 11.4677195321 3.7873036454 + O 0.8164352342 5.4712738273 4.4316050432 + H -0.0804792245 5.0720906582 4.5185475012 + H 1.2969613308 4.9015301578 3.8389672018 + O 6.7670434376 16.4671407516 14.9397571416 + H 6.5239070969 16.6370936247 14.0119770913 + H 6.0430473372 16.7385759853 15.5102796028 + O 17.9745861262 4.3436388866 17.8854902483 + H 17.4287691335 4.8498171943 18.5315061727 + H 18.3475564762 5.1011384289 17.3661229371 + O 1.8113326512 5.3573785845 0.2065163177 + H 1.1711611157 6.0862022563 0.2402043947 + H 2.3655440854 5.7224082537 0.9573417362 + O 17.2726058861 6.3310391394 12.1411784346 + H 17.1895963642 6.8345688489 12.9999924990 + H 17.9494577893 5.7129462128 12.3301791300 + O 11.2030827697 7.2134001885 4.7986861392 + H 11.4690793528 6.4334362712 4.2734712808 + H 11.7384880609 7.9663619048 4.4686336287 + O 3.0415054607 9.7103485247 0.5034335243 + H 3.4615306651 9.0472732033 -0.1039446742 + H 2.8455289666 10.5460012246 -0.0189618634 + O 18.8035853802 1.9627770676 1.0746521533 + H 18.1451227511 2.4644954162 1.6172174827 + H 19.0993514351 2.6498011906 0.4405782607 + O 14.1168925941 18.6518635539 8.0250002725 + H 14.2011588371 18.4265245373 8.9721827223 + H 13.3128984577 18.2074239637 7.8005748451 + O 8.7094308974 15.3660614694 17.8150558617 + H 8.5324921598 15.5025064140 16.8574351975 + H 8.4797932279 16.1716105624 18.2687100189 + O 14.5873870228 13.4199713675 12.1229819076 + H 15.3631408629 13.3798005227 11.5142195404 + H 14.8979598066 13.1240959988 12.9542112122 + O 14.3441812904 5.4691393821 3.6215675135 + H 13.8171316410 5.0196135444 4.2959207207 + H 13.7695129587 5.3181720472 2.8114410487 + O 4.7234563571 15.6029968934 0.3046122120 + H 4.7257374926 14.6895337245 0.6357640216 + H 4.8780580179 16.1216563456 1.1200430170 + O 5.7255431039 10.4430210457 16.1305035732 + H 4.8709367787 9.9395787622 16.1858382772 + H 5.5023822061 11.3719594369 16.3318982224 + O 9.8900594891 14.3142441656 2.2051644701 + H 10.4966259100 14.3918251759 1.4099610086 + H 9.8597457365 13.3320898357 2.3436906059 + O 4.3264236187 7.8675411177 17.9910231837 + H 5.2867274836 7.6965255075 17.9972264609 + H 3.8234384865 7.0498937581 18.2222880226 + O 18.4081961417 14.9025087576 0.5302546081 + H 18.3880525311 13.9294408480 0.3712983879 + H 19.2371262053 15.0052290501 1.0039173306 + O 11.3901668886 9.6438285008 6.9277442066 + H 11.9597836908 9.4694504784 6.1067858692 + H 12.0641520744 9.8905221486 7.5643670087 + O 7.6246695838 3.1229434492 15.8467996552 + H 7.7493919243 2.1782864788 15.6717023395 + H 6.7372156071 3.1250934417 16.2357150786 + O 5.9737399203 16.6993711354 12.2019017807 + H 5.4596979194 16.0042182134 11.8359862334 + H 6.7759142568 16.8913044072 11.4422308662 + O 2.0945955182 3.5341502624 2.6834449071 + H 1.9007987749 3.8651764772 1.7944057932 + H 1.8785869087 2.5713986724 2.7181571429 + O 6.1762289608 15.9046649601 5.6808588387 + H 6.1358425730 15.7494576114 6.6190949355 + H 6.9676838499 16.4667429036 5.6208267663 + O 1.8382874181 0.8118952127 2.2748441213 + H 1.5315667520 0.0151042718 2.7473527305 + H 0.9905835342 0.9886054979 1.7886994680 + O 16.1927818264 11.4421347318 2.3343317480 + H 15.8550220920 11.3320305388 3.2060397498 + H 15.4556824756 11.4011667541 1.6897080414 + O 11.7660236629 13.8832963156 8.0683353039 + H 12.1283204409 13.6825330473 8.9519260435 + H 12.5342874892 14.0370020187 7.5085461762 + O 13.1960107008 9.3590808129 4.5947272964 + H 13.4191087980 10.2412894983 4.2317440328 + H 14.0079525726 8.9293541096 4.9039753202 + O 14.6818613358 16.1887806242 11.7651695698 + H 13.7740526761 16.3415639211 11.4140598801 + H 14.6652369762 15.2415517595 12.0371281774 + O 8.0951612958 17.4336081248 0.5495066046 + H 7.3836912698 17.9987688085 0.1998556708 + H 7.7171693156 16.8035822879 1.1986921897 + O 9.8802498732 7.2155648611 16.0237418110 + H 9.5334768249 6.5714342262 16.6377372130 + H 9.3276375202 8.0592397806 16.0935791960 + O 5.7257470771 13.0710648844 7.7338053231 + H 5.5297552016 13.9110254843 8.2274748605 + H 6.6403512969 12.8020987088 8.0220413739 + O 16.5544548581 5.3491999247 0.8910003190 + H 16.7232007660 5.1788944141 1.9398483703 + H 16.4502442905 6.3210737494 0.7694782206 + O 6.5096897425 12.7817281389 13.3234329848 + H 7.4364378164 13.0633277644 13.5908457487 + H 5.8971592521 13.4036187520 13.7796322189 + O 15.4801115778 7.7962987677 5.0502350289 + H 15.8543322718 7.1607516340 5.6992516344 + H 14.9247255303 7.2051838999 4.5259277749 + O 5.0906997278 10.4597538768 2.0567407554 + H 5.2868162681 9.7354698896 2.7132128205 + H 4.5056453334 10.1080399790 1.3864273840 + O 4.9846357847 17.1063996673 3.4458145716 + H 5.0350136450 16.6291484610 4.2865922564 + H 4.3729574511 17.8449059813 3.6615578590 + O 1.0375046638 16.8462540240 3.2512802263 + H 0.7666981598 16.1235331375 3.8665780414 + H 1.6744085635 16.3510651361 2.7007428602 + O 17.1260501732 10.1108786316 15.9688817742 + H 17.4616533698 10.1938746777 15.0588617881 + H 16.4879273385 9.3491880156 15.8950570774 + O 18.1300944483 7.6775336906 2.8180228491 + H 18.1367849578 8.3764039651 3.5476424447 + H 18.7249919182 7.0382618839 3.2802512908 + O 13.5838176683 13.1941357850 18.5920450862 + H 13.9151726192 13.2572983244 19.4961115774 + H 13.6146948989 12.2399885653 18.3530475367 + O 5.4012596889 16.1047261864 8.4941511808 + H 5.4775878614 15.9269464603 9.4051260734 + H 4.9576959774 17.0276314137 8.4312220511 + O 11.0698817222 5.9049841284 13.8870438418 + H 10.6131970199 6.5387281712 14.4504956620 + H 10.9452548518 6.2289461061 12.9601623712 + O 8.8552687956 0.2393601950 6.1316994821 + H 8.2219271142 -0.1157869592 5.4689628747 + H 9.6957313365 0.4831380530 5.5437850636 + O 5.6448114982 10.1347487616 13.1542285961 + H 5.7304975832 10.3056199893 14.1238730503 + H 5.8792649461 11.0151339512 12.8133306901 + O 11.8915254642 18.2721580552 2.8821086121 + H 11.2554910449 17.5267600122 3.1409176527 + H 12.5684229574 17.7993429004 2.3872100906 + O 11.1801794292 15.2266317849 18.8134732393 + H 11.7799711141 14.5136679046 18.5318963693 + H 10.3455821313 15.2189596073 18.3440438888 + O 7.4699529859 15.0563416152 2.1443263998 + H 8.4119821146 14.8432814343 2.1578922757 + H 7.0507312189 14.7810509648 3.0049645583 + O 15.9957828665 7.6252565523 9.4202751356 + H 15.2385447854 7.5799995779 10.0007824394 + H 16.6868040678 8.0245872551 10.0043637943 + O 7.3625484061 12.2027182980 2.0423462662 + H 6.7825322055 12.9353608077 2.3796214873 + H 6.9286778543 11.4193975303 2.3628726425 + O 1.0309447669 12.1587809362 8.4690882529 + H 1.5390034079 12.7208649061 9.1595773037 + H 1.0539744533 11.2335739779 8.8409523436 + O 3.5230302427 1.9613101199 11.5229729946 + H 4.3210247788 1.4653605839 11.8159437114 + H 2.7696704722 1.3083349158 11.4811665237 + O 3.0684370797 9.7572656527 15.8169456900 + H 2.6742683804 10.6105241813 16.0421840916 + H 2.7377036294 9.2108925550 16.5249422367 + O 12.7671584508 11.9016001059 3.5379790867 + H 11.9274730354 12.1450148126 4.1092033368 + H 13.1576440613 12.6983078259 3.2350446946 + O 16.9516962485 4.9949488297 3.5631566088 + H 17.1830008134 4.0805409432 3.7176776146 + H 15.9257093356 5.0676812354 3.5578639007 + O 5.2836613701 2.6666610461 17.4384698251 + H 5.5449726845 3.2298387179 18.2218135760 + H 4.3153550626 2.5474567694 17.5428264804 + O 4.7205868123 4.4348002778 3.1279188483 + H 4.6322318905 5.1165071695 3.7821358534 + H 3.8916400591 3.9294921691 3.2392217742 + O 11.7012014658 6.0521651646 1.9050073706 + H 11.8543224299 5.3566929333 1.2380957945 + H 10.8698547648 5.7052580214 2.2966490904 + O 12.5997954725 8.0375388469 15.6955506400 + H 11.6960039630 7.8400658578 15.9746714202 + H 13.0568274750 7.3045989221 16.2212661493 + O 2.0984753860 12.0717010479 17.1502072819 + H 1.5751580958 12.8901625407 17.3527650332 + H 3.0360179147 12.3420899675 17.3114163097 + O 6.1945416551 9.3305032585 4.3966314635 + H 5.5703528240 10.0480161483 4.7014900551 + H 5.6493981442 8.5234381865 4.6910919125 + O 12.5852996735 1.7622405176 16.7058084752 + H 12.5323047268 2.2064024720 15.8708741614 + H 11.7067897298 1.3922786644 16.8682170575 + O 15.8645190626 18.7046871292 1.0592355409 + H 15.5171923239 17.8079275519 0.8345388651 + H 15.4436216227 19.3491851792 0.4389058370 + O 7.6320867968 12.1166695489 5.5604798898 + H 8.6359329621 12.2114890990 5.3160217373 + H 7.5966617545 11.1228030996 5.5459322708 + O 9.3906520263 4.8573981269 17.6175173402 + H 9.7899360977 4.3969596146 18.3836189462 + H 8.8919613924 4.1816522510 17.1242644743 + O 11.2620821352 2.7874533848 3.9741845736 + H 11.5094143338 1.8722009172 4.1629161938 + H 12.0126868417 3.3647465629 4.2146797934 + O 18.6468179840 16.3792583021 6.8264188273 + H 17.7123919532 16.4023450043 6.6800114246 + H 19.0985740744 15.6061010529 6.4262707327 + O 14.6650525171 1.6537066039 18.3784358698 + H 15.3432852665 1.8842147499 17.6506967300 + H 13.8855250464 1.5146853414 17.7781508573 + O 16.3522004141 17.4534872183 5.7491358982 + H 15.4026078832 17.6700570743 5.7936256256 + H 16.5638269940 17.7426979814 4.8757575511 + O 7.9459080164 17.2177333630 10.5366222516 + H 8.1967537228 17.9409392548 9.9310585451 + H 8.6454277836 16.5201714788 10.4492986263 + O 17.9844898056 9.2754862308 10.8323230433 + H 18.9555967758 9.2070867850 10.9580390441 + H 17.9243718944 9.9451253238 10.1002575809 + O 13.9764226050 4.4528507252 0.4644305350 + H 14.8836156888 4.7690951912 0.7470518030 + H 14.2043392946 3.4584553018 0.3133447705 + O 3.1723264571 9.5640860932 5.0063256861 + H 3.4534678939 10.3882218157 5.4281821404 + H 2.5548951320 9.8140710500 4.2799724886 + O 8.3307235676 3.1007970579 7.2047165241 + H 7.6143365730 2.8432808889 7.8764773385 + H 7.8981445709 2.7754171402 6.3626620242 + O 11.2043708227 3.2056663310 0.5796479634 + H 11.7789162838 3.0450245413 1.3882203654 + H 11.8790054812 3.0762213933 -0.1553781747 + O 3.0231490854 7.9045221186 7.0578116357 + H 2.0411487066 8.0418267170 6.9686737024 + H 3.3209788307 8.4628425253 6.2272956008 + O 7.3143728505 18.5853110202 4.0638152793 + H 7.7821315769 18.9068292057 3.2358766402 + H 6.3713867007 18.3890086008 3.7496654857 + O 14.1268639580 10.7014412039 0.2704183854 + H 14.6620098999 10.0063490984 -0.2160911215 + H 13.4315872135 10.1302265516 0.6625132472 + O 1.1234820225 7.5702169292 12.4639532513 + H 1.2143667097 6.5899309489 12.6021630396 + H 2.0549285950 7.7811780409 12.3900113513 + O 11.7687332539 11.6114864917 16.2128556196 + H 11.9588103766 10.6516858005 16.0775032211 + H 10.9247831295 11.6647845596 16.7176092408 + O 8.3174736793 5.6209951472 7.4708335012 + H 8.3396038400 4.5644856011 7.2073078668 + H 9.2205480512 5.9986533190 7.3357536307 + O 7.7580697908 0.3149368948 14.5236394366 + H 8.2094320772 0.6252272675 13.7101083121 + H 8.0116441573 -0.6267717421 14.5661717226 + O 12.9086968214 4.3545552525 5.5576562966 + H 12.4045219745 4.8858514786 6.2560954147 + H 13.2924487187 3.5784857416 6.0102269382 + O 4.0146860788 6.4188073937 4.9387827309 + H 4.7936562717 6.3833086423 5.5998854881 + H 3.2404279269 6.6724868339 5.5199765125 + O 17.8137302784 2.2781390595 4.2690627162 + H 18.2751510899 2.2584740095 5.1422965208 + H 18.1501540470 1.4954787722 3.8126663066 + O 16.9981018461 6.1968734697 7.1802317297 + H 16.8066859189 5.2758178677 7.3969367102 + H 16.5088128617 6.7196864782 7.8092526336 + O 16.6600769442 14.4436668576 2.5531620475 + H 16.9892294871 13.5445387625 2.4575947249 + H 17.2199833694 14.9079579183 1.8213229547 + O 13.5741251223 7.9979112179 13.0937212102 + H 13.9109357053 8.7905608688 13.5223253094 + H 12.8840685783 7.6905862092 13.6992355960 + O 2.0455863242 14.8828071826 1.4371509409 + H 2.6949558037 15.2034798981 0.7687658916 + H 2.5304851122 14.2134191496 1.9363135902 + O 16.4285651435 2.4764350597 16.5417966605 + H 17.2715445358 2.8506292614 16.8986907972 + H 16.3343493860 3.0959555098 15.7673850355 + O 17.1809369379 10.6926450675 13.2482450871 + H 17.7187501512 10.1851762356 12.6147977087 + H 17.3977362254 11.6174228763 12.9659772939 + O 9.8677780438 0.5718486615 12.1741250618 + H 9.9385130575 1.4774874789 12.4637410081 + H 9.5341981417 0.6616065963 11.2462855239 + O 2.5275403654 6.8152714111 2.4206761596 + H 2.9069024371 6.9935600693 3.2931115766 + H 1.9093627899 7.5829217604 2.2881041167 + O 8.3948114484 9.5078264793 6.4954917259 + H 7.9629924586 8.8518278876 5.9029239009 + H 9.2673913403 9.1689852556 6.6909147908 + O 2.9310837528 15.3016482898 7.0816933638 + H 3.5749441207 15.0267695259 7.7673695621 + H 3.1043542358 16.2709836366 7.0021448246 + O 15.6994449869 8.1334461433 0.7562972895 + H 14.7930823040 8.3047955298 1.0019547910 + H 16.2970053410 8.7401581546 1.2211493147 + O 3.1017569138 3.3071630566 5.4479884874 + H 2.3828740066 3.1288131422 6.1233136502 + H 2.8752031297 4.2182531972 5.1784641566 + O 6.9708324912 13.0287278482 18.4763129986 + H 7.3827641926 13.9078904246 18.4322210564 + H 7.1460980862 12.7584932347 19.4835165328 + O 2.6772627368 0.5361010368 18.3115514288 + H 2.7215582531 0.6084639224 19.3098345803 + H 2.5152331044 1.4826289765 18.0826517202 + O 15.7257258084 5.0719403407 15.2689754204 + H 16.3656596249 5.7597283145 15.5632359451 + H 14.8200755830 5.5215811390 15.3373015137 + O 0.4263884560 9.9331054225 17.6236970830 + H -0.4079952829 9.9961031019 17.1400921391 + H 0.9311746538 10.7191967202 17.3687844836 + O 11.2336821318 6.1393854447 7.2924324399 + H 11.8914657271 6.2324675719 7.9748858796 + H 11.2749465909 6.8960599562 6.7001425625 + O 11.1169546574 15.8149724018 14.7155420075 + H 11.5494954095 14.9086969742 14.5182157184 + H 11.5363004097 15.9288199328 15.6148994778 + O 0.9461112149 14.6826786299 5.1488373934 + H 0.9047141817 13.7359611133 4.8503415645 + H 1.8150640860 14.7506625722 5.6855071322 + O 9.1626273951 12.0808960181 16.6189667402 + H 9.0934548323 12.6767192872 15.8670388461 + H 8.4359213801 12.3108441057 17.1779123758 + O 18.0425519267 9.9393691564 1.3690851785 + H 18.2804248734 10.3443577106 0.5067556687 + H 17.3907861053 10.6007295627 1.7976331368 + O 4.6903559397 12.8329879189 17.0595419597 + H 5.4004331172 13.0343732340 17.7484986552 + H 4.8474671889 13.4495062326 16.2686296681 + O 4.4341903612 13.9595542862 14.5936268409 + H 3.6983612370 13.7598234610 14.0032865360 + H 4.5197896407 14.9312986986 14.4969627683 + O 10.3669141631 0.2357119993 0.2561224467 + H 9.5923311096 -0.2279176425 0.6645872800 + H 10.0907745201 1.1929530162 0.2862532122 + O 1.2788942668 9.9597668852 2.7483818203 + H 0.4213313949 9.6950976062 2.2959914199 + H 1.7916523901 10.2745357645 1.9853710181 + O 10.7467709461 12.3125346638 5.5607908331 + H 11.0356342275 13.0073984600 6.1749887675 + H 10.8795244752 11.5289795787 6.0639175704 + O 0.4867002636 2.6772919716 6.8202798114 + H 0.6113465593 2.2549869911 7.7209230012 + H -0.1843841384 3.3894332327 6.9595806470 + O 13.0018130171 5.3103198489 16.9779104452 + H 13.3532020046 4.9450558957 17.8659182239 + H 12.0438561355 5.4480644782 17.2586287292 + O 16.5312528549 0.0094428590 14.3839729830 + H 16.1350537895 0.3916088661 13.5801776210 + H 16.4727947134 0.7946061693 14.9759549523 + O 17.6044502992 6.9240145531 16.5849285115 + H 18.1463298290 7.4303592617 15.9443502779 + H 17.8202776536 7.3612400291 17.4421400702 + O 2.0013810730 18.3518086355 11.2316491105 + H 2.5613267980 17.9134859945 11.9154575196 + H 1.6445879666 17.6924794209 10.6375773938 + O 0.4186640371 8.5113864369 15.0133351350 + H 1.1316317257 9.0757194116 15.3814630658 + H 0.6629722940 8.3038179198 14.0806760260 + O 18.8201720412 7.6875848792 5.8003589059 + H 18.2705862633 7.0157523357 6.2849484903 + H 19.4319717889 7.1454573976 5.2482275323 + O 11.1471987434 2.8310296510 7.8124543092 + H 11.5472080903 3.5497716156 7.2973897640 + H 10.2939950848 2.6662341882 7.3926302676 + O 11.7650011884 17.6951618077 12.4927262690 + H 11.0440227195 18.3979684526 12.5392971393 + H 11.6011071870 17.1547582694 13.2714649211 + O 8.1874031062 2.8146815953 11.1965530050 + H 7.8917401370 3.2090889439 12.0292207303 + H 8.7371086111 3.5948800304 10.8711809237 + O 18.7671721289 10.3083549163 6.2976107482 + H 19.0565918190 10.6092200160 7.2034977637 + H 18.7217696238 9.2887828795 6.1201795674 + O 17.2707392331 12.1810766558 8.5859143428 + H 18.2175048116 12.3156929985 8.4934080373 + H 17.0188932549 11.9734637695 7.6672135365 + O 14.5316912209 1.8719174405 6.1156200038 + H 15.1015460644 1.4942679464 5.4584336893 + H 14.3980088759 1.1477230645 6.7267473913 + O 17.0964958809 12.1856454032 17.9783305578 + H 16.2020545190 12.5350750086 18.0097542725 + H 17.1856813478 11.8037183561 17.1241323610 + O 12.7274840792 8.6043248381 1.5704040842 + H 12.9659872570 8.7648102889 2.4781327030 + H 12.0663203846 7.9043324017 1.6068387743 + O 18.9048591810 4.1908479430 9.0593684476 + H 19.1691712543 3.3667837233 9.4821662174 + H 18.4735834761 4.7235049228 9.7464264013 + O 4.5716780448 16.6989398834 16.6111396537 + H 4.5436158784 16.3534829768 17.4772842114 + H 3.7654114347 17.2441667858 16.5166294390 + O 6.7295585225 1.1294061986 1.0149144749 + H 6.9503138826 2.0315778174 0.8724369216 + H 6.0872939778 1.0269724869 0.2643047500 + O 7.5000501597 6.2918324087 1.4300040773 + H 6.7927430438 6.3140410181 2.1408237399 + H 8.2373878626 5.7711647798 1.8591014500 + O 5.9972976674 0.5735269285 11.7540000068 + H 6.2437404390 -0.2980244109 12.1036704045 + H 6.8220784162 0.8407363090 11.2762556382 + O 14.0770653623 14.2546061168 2.0677798890 + H 13.4683296565 15.0381425675 2.2426395736 + H 14.9699097050 14.5010342929 2.3195446712 + O 9.4045803857 4.8577684615 10.2154132002 + H 9.0193717382 5.1053154154 9.3490824635 + H 10.3561396725 4.8746526831 9.9878175672 + O 6.3523760996 6.8012977036 6.2246547256 + H 7.0487356655 6.1830032638 6.5976798901 + H 6.0285983417 7.2479237874 7.0496425383 + O 3.8172470057 0.1365228534 5.2576379610 + H 3.5392834316 1.0214245604 4.8927649107 + H 2.9677633422 -0.2868127050 5.4293348500 + O 3.5212380917 17.1725405005 13.3110441680 + H 3.5314257567 17.7791999287 14.0265745116 + H 4.4478435943 17.3140292295 12.9914421766 + O 12.1542487607 2.5893085249 10.2805550220 + H 11.8390389392 2.5359343671 9.3539717434 + H 11.4432834373 2.8846901377 10.8794413327 + O 18.9040569774 15.8334599994 13.0824789506 + H 19.0177143510 16.6308184706 13.5913579549 + H 18.3061974192 16.2398751394 12.4254403618 + O 6.6258419682 2.3656766480 9.1548448829 + H 7.1991416143 2.6857964754 9.9368851848 + H 5.6518266360 2.4037674452 9.2141126016 + O 13.8560979138 15.0680869437 16.7114602023 + H 13.7679109611 14.3779579345 17.5044783018 + H 13.7322207373 14.4668812610 15.9251508617 + O 10.8430639841 16.1757339856 4.3248209017 + H 10.0001251218 16.0174036023 4.8049860255 + H 10.6641927772 15.5598747418 3.5973612719 + O 10.3018113040 15.7173346223 9.6498706259 + H 10.5872038757 15.2023171274 8.9008834386 + H 11.0785722762 15.5259050082 10.2336547152 + O 0.7705021295 16.7292112839 9.3748938738 + H 0.5054434954 16.8982917560 8.4812535557 + H -0.0884961341 16.5752665616 9.8401490624 + O 16.1761048484 14.4727635358 5.3601419724 + H 16.3079992578 14.2071025871 4.4508755632 + H 16.3037853588 15.4620780268 5.2898386847 + O 0.3672392023 4.4547082709 12.0903717700 + H 1.2006741336 4.6579343303 11.6089229699 + H 0.1639863446 3.5458698719 12.2344183566 + O 6.8649578788 7.3660894754 17.9654245260 + H 6.9061187756 7.1006748818 18.9201153711 + H 7.3856746613 8.1967972741 17.9527872806 + O 6.2310619259 3.8655761486 0.5128777440 + H 6.7523413123 4.6556301830 0.3812109802 + H 5.6162333967 4.0532761503 1.2629440631 + O 15.6921252294 3.7955202981 7.8236087350 + H 15.3060794344 3.0138669200 7.3587299182 + H 15.3399930467 3.6409567742 8.7385997080 + O 11.6108565256 13.3659445985 11.3044626928 + H 11.7169873212 13.5581148805 12.3137961342 + H 12.4857682252 12.9426914448 11.1546360165 + O 17.9410473832 13.2465086525 12.5912425523 + H 17.5269808312 13.7959709342 11.8528269440 + H 18.4508243206 13.9056541638 13.1252249192 + O 13.6694035447 13.6041361235 6.0992860429 + H 13.5015017644 12.8273874132 5.5531928219 + H 14.6181279290 13.8306045637 6.0612524855 + O 6.0408134082 13.6574288164 4.2376865079 + H 5.8779723548 14.3772385055 4.8712949814 + H 6.7163478588 13.0367795496 4.8123668718 + O 2.4455188537 10.0174913815 10.4372485386 + H 2.8622976516 10.8410550979 10.7471880708 + H 2.8611169612 9.3524518301 10.9819512175 + O 2.5684469457 5.3862873720 10.8950316712 + H 3.2895344336 5.0554321807 11.4723176969 + H 2.7235066048 5.0875316304 9.9965975654 + O 1.7346124438 15.0968779506 17.4075966178 + H 2.6814701759 14.8618367587 17.2956145986 + H 1.7206458764 16.0420730114 17.4379654843 + O 17.8051244764 18.6742182670 3.2333545101 + H 18.6026958332 18.1046499527 3.1882436963 + H 17.5345239055 18.6626428781 2.2648962545 + O 12.9354429706 1.3672835899 1.7039952139 + H 13.5780562534 1.2679454022 0.9514366009 + H 12.1045319967 0.9110651203 1.4404839272 + O 13.1702963192 16.8258473209 0.9391283193 + H 12.5553597798 16.3882459259 0.3460165163 + H 13.9103965958 17.1065672659 0.3871693601 + O 17.3617236930 17.2709353489 11.0057123168 + H 16.5394017424 16.9531522783 11.4137226219 + H 17.0726922360 18.2103579289 10.7790291219 + O 4.4194897952 18.3700258681 7.9313685597 + H 4.3413790818 18.8427523339 7.0944163301 + H 4.2113156615 19.0552340669 8.6233176447 + O 11.9136884578 17.2756468848 6.8646202390 + H 11.9654662029 16.7906770014 6.0134191429 + H 10.9876889869 17.1319349601 7.1122199120 + O 8.5168022321 0.4283179992 9.0016264840 + H 7.7080549228 0.9676685282 9.1713531687 + H 8.4664749605 0.3771031668 8.0309939558 + O 13.8698320248 5.9374092517 8.2061825143 + H 14.5661706713 5.3572137734 7.9087584979 + H 14.0510730248 6.1084449700 9.1596604495 + O 19.0004165120 7.5342841749 0.2698778334 + H 18.7135159606 7.8644827042 1.1318295895 + H 19.1914281704 8.2666165818 -0.3573317972 + O 13.5872103921 0.1532212987 11.0197608843 + H 13.0865415827 1.0259854030 11.0643250962 + H 13.1216658957 -0.3721148532 11.7114693587 + O 1.7143131068 17.7367363795 16.7571162175 + H 1.2624233660 18.0164945409 15.9456356915 + H 1.8283546459 18.5457155982 17.3757001008 + O 3.9566493882 8.3885549119 12.1155489074 + H 4.6205736090 8.0758569096 11.4323620445 + H 4.5997385656 9.0807493518 12.6102111054 + O 3.9851331974 13.1562146241 2.1723179030 + H 4.2667613107 13.3669478783 3.0548644675 + H 4.3047443106 12.2564130255 2.1626765717 + O 15.8931942040 2.7108837618 12.9641950653 + H 15.5304162755 2.8177011740 12.0059995105 + H 15.9723389569 3.5955450611 13.4193554942 + O 0.2335799057 18.5219163874 14.2487239228 + H -0.6809346079 18.8570005069 14.2697707947 + H 0.5819672281 19.0636030078 13.4837832103 + O 2.3404780811 3.2767872482 17.7605665754 + H 2.1037461142 3.9812294349 18.4798582993 + H 1.6241138497 3.4303318529 17.1099475181 + O 14.9639096720 0.2202764698 3.7679533709 + H 14.0884268214 0.5458085821 3.3796022166 + H 15.3000320306 -0.0906412489 2.9135394920 + O 3.6704257505 2.4549974540 9.1686308175 + H 3.4871898640 2.4925769044 10.2110637297 + H 3.5092389988 3.3115183317 8.7005117657 + O 11.2506123934 0.2442231923 5.0087151773 + H 11.6450163096 -0.3186199360 4.1690941618 + H 11.6760932130 -0.2331474860 5.7506372771 + O 6.4485596868 2.6815415869 5.2880119316 + H 5.6495951485 3.2334490906 5.1105200875 + H 6.3007059102 1.9071308987 4.7124904159 + O 14.5085417458 10.6067203581 13.5671494906 + H 14.3394929449 11.0129168255 12.6849610094 + H 15.4741426722 10.4741411791 13.5572972926 + O 1.1763969663 18.4372010588 6.0631212146 + H 0.6620530866 19.1684297658 6.4836503003 + H 0.5987094856 17.6953736437 6.3669618789 + O 18.4905490230 1.8620404877 12.3550295512 + H 17.5730146980 2.1233436088 12.5943218063 + H 18.3274551391 1.8312952128 11.3943766387 + O 14.7143998554 3.3563682991 10.4458070597 + H 14.4480685011 4.1898163755 10.9266077294 + H 13.8506111084 2.9066715014 10.5363415439 + O 3.9337417953 12.0589732477 6.0191186679 + H 4.5241991375 12.4472538206 6.7035231179 + H 4.2631721904 12.4515540559 5.1651121060 + O 9.1524012758 16.7680656468 6.9554564638 + H 9.0295880343 17.7419333584 6.7389178886 + H 8.9312843248 16.6843419981 7.9123077423 + O 16.3282818568 14.3904166952 10.2426466171 + H 16.9696803846 13.9188287238 9.6980196975 + H 16.3425609748 15.3129897835 9.8963402469 + O 16.2055930143 0.8677285063 10.7753521520 + H 15.2414370658 0.6817877664 10.8811189700 + H 16.2257391291 1.5611011593 10.0560123434 + O 2.3150266804 14.2498972475 9.8394295072 + H 2.2837424296 14.4905416828 10.8454797705 + H 2.2151827378 15.1414746303 9.4499693767 + O 12.7400335771 3.5808838252 14.7962883874 + H 13.4943080422 3.9556361751 14.2871472912 + H 12.7370617815 4.1108959303 15.6160839370 + O 7.8061205290 4.3460085946 13.3636746826 + H 7.9954135234 5.3117540013 13.4991901020 + H 7.5545899626 3.9651279442 14.2073631637 + O 1.0726892164 1.6434712547 9.2812229856 + H 2.0338942107 1.7291076832 9.1320616568 + H 1.0554261410 1.0132126974 10.0670597843 + O 2.5262034572 4.8816351761 8.2961202321 + H 1.5320894609 4.8424917632 8.3613915996 + H 2.7693041264 5.6883359914 7.7947286849 + O 12.0610524206 13.4562009124 14.2479675298 + H 11.8619104702 12.6103291965 14.7444959930 + H 13.0372031162 13.3352993116 14.0586843569 + O 8.2803758379 9.3543376130 16.5445922533 + H 7.4352569177 9.7120704757 16.1854388258 + H 8.8358781950 10.1760824907 16.6110050441 + O 16.2860032741 10.4833821455 5.0268114414 + H 17.0820068722 10.7112125610 5.5809059752 + H 16.1184846743 9.5176314109 5.2615028003 + O 8.7928717102 14.1731972408 14.2709548905 + H 8.2233645450 14.9674850120 14.4119442884 + H 9.6782783278 14.5767601025 14.2169031399 + O 5.1762657451 14.5773154900 10.9482998870 + H 5.7795939942 13.8084293710 11.0456617405 + H 4.3266485323 14.2632311551 10.6303739460 + O 4.4563860164 0.3445435745 15.0318115356 + H 4.6358781387 0.6615416178 15.9539804175 + H 5.2318732942 0.6295607325 14.5030805362 + O 15.6499480672 16.2966169765 18.7158733753 + H 16.6324638274 16.3834070300 18.4433377502 + H 15.2262348089 15.8136176592 17.9256413882 + O 14.6845053982 5.4249001024 12.3243999334 + H 15.6525865986 5.6748973688 12.2638480641 + H 14.3012337211 6.2940463017 12.2271762489 + O 10.6093703082 3.1920611534 13.0634667474 + H 11.2257739109 3.4752774615 13.7923341516 + H 10.0807551082 4.0105639279 12.9954536784 + 632 + i = 50, time = 50.000, E = -3626.0398821821 + O 11.7167609444 10.9301867463 9.7136427005 + C 12.9959375014 10.2911363943 10.0148071698 + H 13.1771809398 10.4955218216 11.1163771597 + C 10.7427153970 10.1060760997 10.4156446793 + H 10.9221133663 10.2249958669 11.4850065222 + H 10.6644608386 8.3030382238 9.1910698646 + C 11.1609548644 8.6804125459 10.0752366655 + O 10.8632457060 7.7401521581 11.0857004811 + H 9.8759797060 7.6022715321 10.9284861671 + C 7.1884813493 10.3537974004 9.5410069566 + N 7.6464731246 11.6764178732 9.3086171137 + C 8.9388744796 11.6237131289 9.6027354942 + H 9.6326764598 12.4652232443 9.4364898511 + N 9.4135500995 10.3812754297 10.0156110245 + N 5.8529818470 8.4448027357 9.5256591207 + C 6.9449381509 7.6762955248 9.9315395149 + H 6.8169240343 6.6002110152 10.2471864629 + N 8.2161945792 8.1705600857 10.1646596121 + C 8.3050497152 9.5442797655 9.9637875162 + C 5.9429408131 9.7049533838 9.2601098659 + N 4.8699951898 10.4093276158 8.9109331409 + H 3.9831766185 9.9517654990 8.7676494378 + H 5.0150070482 11.3580547329 8.6937328904 + H 12.8339609577 8.5652621773 8.7137537856 + C 12.6926507228 8.8645685598 9.7620276437 + O 13.4855953506 8.0150854912 10.5720572834 + H 13.2954426177 7.9920387801 11.5330425484 + C 14.0575905402 10.9024442846 9.1778638776 + H 15.0626276562 10.5224798232 9.4184780093 + H 14.0980317922 11.9627376920 9.5076344869 + O 13.7842183503 10.6888520317 7.8035450672 + H 13.8148305753 11.6171449393 7.4655206800 + O 15.6218497047 16.5526605146 15.2228307128 + H 14.7388318785 16.4357933563 15.6394502953 + H 15.6431889127 17.4791705268 14.9007139036 + O 2.3842612247 14.6802247943 12.6198561520 + H 2.7825919025 15.4649273221 13.0677794229 + H 1.4540066404 14.9333926943 12.7394990120 + O 9.2946534383 4.6515536207 3.1094874357 + H 9.7292597425 3.8300097108 3.2931432317 + H 8.9621832971 4.9343940447 4.0114586231 + O 15.4114939510 13.8410566138 14.6150843918 + H 15.8384654066 13.6315494098 15.4716906630 + H 15.5407034990 14.8004267693 14.5538067089 + O 0.7574720483 12.0321257711 4.6046513330 + H 0.3664560213 11.4702219580 5.2617593476 + H 0.7157833848 11.4700517485 3.7861046389 + O 0.8184238282 5.4691567143 4.4358770902 + H -0.0846540387 5.0595607173 4.5032897677 + H 1.3016128355 4.9206246114 3.8151442628 + O 6.7688187722 16.4658919310 14.9345855062 + H 6.5336291400 16.6357932911 14.0110147705 + H 6.0625199848 16.7272203585 15.5145086828 + O 17.9785022948 4.3466883444 17.8904907529 + H 17.4309846837 4.8437889309 18.5296237359 + H 18.3627943690 5.0978471876 17.3746721792 + O 1.8168256196 5.3570967774 0.2127229539 + H 1.1685598508 6.0812899392 0.2262549669 + H 2.3672492998 5.7055709720 0.9233302623 + O 17.2674016760 6.3297626825 12.1454119110 + H 17.1884454544 6.8414216253 13.0026203015 + H 17.9472735193 5.6852338674 12.3181460428 + O 11.2053425619 7.2181098245 4.8001925997 + H 11.4584557724 6.4446841893 4.2665595793 + H 11.7312089714 7.9959913387 4.4744215247 + O 3.0461051933 9.7112036911 0.5099982483 + H 3.4568379106 9.0574838292 -0.1086893206 + H 2.8649709968 10.5327490970 -0.0392544908 + O 18.8022377536 1.9631776175 1.0802298309 + H 18.1401980636 2.4711368292 1.6293776205 + H 19.1212517334 2.6617896716 0.4378729280 + O 14.1271695042 18.6483107637 8.0291224106 + H 14.1887068124 18.4319437459 8.9657788098 + H 13.2954456832 18.2137581493 7.7753387849 + O 8.7038963994 15.3722144819 17.8120783663 + H 8.5366430117 15.4920686559 16.8570670201 + H 8.5157271270 16.1911086160 18.2529688085 + O 14.5907553446 13.4251425540 12.1173095859 + H 15.3836404381 13.3836869353 11.5136269990 + H 14.8984791027 13.1276353459 12.9687913820 + O 14.3523087500 5.4564153295 3.6251628031 + H 13.8293901985 5.0260176104 4.2954790494 + H 13.7844326245 5.3267834518 2.8314412897 + O 4.7177004789 15.6052482104 0.3013920131 + H 4.7380309275 14.6725636706 0.6279754777 + H 4.8572610357 16.1375142947 1.1214826374 + O 5.7296423624 10.4430392336 16.1311920230 + H 4.9012469785 9.9566358039 16.2062411530 + H 5.4837371549 11.3832639671 16.3463073813 + O 9.8809450412 14.3155331802 2.2065107149 + H 10.5419203299 14.4166960593 1.4188627771 + H 9.8932256205 13.3380919835 2.3521273471 + O 4.3185268560 7.8690346464 17.9955207502 + H 5.3427260165 7.6662628245 18.0142202660 + H 3.8256918023 7.0472746743 18.2328869877 + O 18.4036487198 14.8998546618 0.5344874472 + H 18.3943168484 13.9008353230 0.3642214511 + H 19.2474699224 15.0037178110 1.0130762723 + O 11.3876769281 9.6420602653 6.9228354061 + H 11.9656544083 9.4722085838 6.1274319881 + H 12.0405733299 9.9179931695 7.5620733713 + O 7.6215887779 3.1236713790 15.8427910681 + H 7.7483038751 2.1511570131 15.6953634093 + H 6.7144310445 3.1114105922 16.2343315738 + O 5.9649172197 16.7042583627 12.1991335344 + H 5.4604733519 15.9979320536 11.8138346707 + H 6.7758161153 16.9056215980 11.4788298643 + O 2.0968173131 3.5333883513 2.6870442955 + H 1.8905880852 3.8510332411 1.7585819508 + H 1.8899476346 2.5469742386 2.6812534207 + O 6.1736743846 15.9060180828 5.6837937878 + H 6.1136066223 15.7666681787 6.6244508217 + H 6.9931836793 16.4722065468 5.6455658619 + O 1.8315358171 0.8164335448 2.2802170335 + H 1.5098094978 -0.0343027940 2.7362097353 + H 0.9885568301 0.9596727943 1.7777678177 + O 16.1915061897 11.4484611190 2.3356689822 + H 15.8209775947 11.2998974006 3.1944241442 + H 15.4559050500 11.3891419647 1.6765088348 + O 11.7683323041 13.8797509103 8.0665223843 + H 12.1344538457 13.6864477087 8.9293407446 + H 12.5515074106 14.0391738316 7.4732723035 + O 13.1957189852 9.3667795598 4.5944236826 + H 13.4189394836 10.2677750772 4.2440301695 + H 14.0221272785 8.9580256569 4.9351162900 + O 14.6897705393 16.1911257121 11.7670219413 + H 13.7927102152 16.3457941948 11.4134510296 + H 14.6620585939 15.2314493878 12.0360192152 + O 8.1010165344 17.4300266196 0.5483368548 + H 7.3673626097 17.9989395658 0.1933155085 + H 7.7213333796 16.7828749921 1.2235329313 + O 9.8839060765 7.2189884174 16.0245774085 + H 9.5453037371 6.5625379986 16.6377228756 + H 9.3442509846 8.0215565519 16.1064221620 + O 5.7240606814 13.0748374129 7.7354552153 + H 5.5334849906 13.8839281550 8.2396369774 + H 6.6000799495 12.7972758872 8.0197323532 + O 16.5534159483 5.3562062669 0.8901968496 + H 16.7453093933 5.1698988588 1.9407755657 + H 16.4921093421 6.3159334158 0.7238566083 + O 6.5130028695 12.7821830266 13.3149385360 + H 7.4257812632 13.0786473525 13.6031559872 + H 5.8882303868 13.4127406481 13.7742748200 + O 15.4772693211 7.8022754410 5.0473385980 + H 15.8837145741 7.1631717537 5.7127831738 + H 14.9173137174 7.2066527725 4.4987303483 + O 5.0954023686 10.4566193727 2.0579796627 + H 5.2909512860 9.7274675933 2.7270924205 + H 4.4758412883 10.1121558107 1.3894196286 + O 4.9825996772 17.1058204537 3.4394990699 + H 5.0631154280 16.6165111067 4.2847575032 + H 4.3532244823 17.8435894653 3.6446817428 + O 1.0343359200 16.8460009721 3.2572083891 + H 0.7699626830 16.1353414725 3.8767956123 + H 1.6570618962 16.3269072169 2.6812105146 + O 17.1256846870 10.1050061829 15.9669338299 + H 17.4433742277 10.1880667547 15.0712955734 + H 16.4888728809 9.3375060027 15.8827012525 + O 18.1302661900 7.6745387289 2.8168790603 + H 18.1431584439 8.3724773019 3.5365662179 + H 18.7210225426 7.0037962308 3.3169335957 + O 13.5767133318 13.1894746210 18.5974670608 + H 13.9101183539 13.2796139634 19.4905178694 + H 13.6210565684 12.2447530564 18.3342455489 + O 5.3962339855 16.1111591949 8.4973478428 + H 5.5288301925 15.9279852007 9.4124185011 + H 4.9910333615 17.0071037242 8.4150805688 + O 11.0760093133 5.9071282393 13.8908402365 + H 10.6156651992 6.5467772036 14.4680249455 + H 10.9592423491 6.2358605313 12.9541281744 + O 8.8544642807 0.2358877211 6.1313792512 + H 8.2164743276 -0.1233750157 5.4493123498 + H 9.6929260820 0.4649693365 5.5654031295 + O 5.6508100043 10.1349720511 13.1562027894 + H 5.7492039304 10.3175202309 14.1290247917 + H 5.8691522718 11.0308311769 12.8203923841 + O 11.8854147220 18.2733876051 2.8805203045 + H 11.2329666139 17.5263120074 3.1456868147 + H 12.5620966804 17.7611943942 2.3830784312 + O 11.1716515268 15.2191648831 18.8229335940 + H 11.7823060361 14.5079848849 18.5262415193 + H 10.3331497228 15.2200211779 18.3385382405 + O 7.4682947431 15.0596885371 2.1463505146 + H 8.4283957973 14.8313354161 2.1490365371 + H 7.0384429558 14.7470320433 3.0081762211 + O 15.9936558865 7.6283802630 9.4193994629 + H 15.2238031017 7.6007839827 10.0241423782 + H 16.6866167552 8.0400153938 10.0054978337 + O 7.3643398756 12.2053606008 2.0371913601 + H 6.8012428229 12.9464398626 2.3646834031 + H 6.9299142907 11.4088518647 2.3794374964 + O 1.0320179269 12.1554917167 8.4797706657 + H 1.5353346579 12.7146118956 9.1767741824 + H 1.0451199864 11.2379218741 8.8589152394 + O 3.5175220657 1.9580581925 11.5205493314 + H 4.3431773529 1.4478578718 11.7871442834 + H 2.7841831287 1.2798975860 11.4938471726 + O 3.0639066700 9.7556153417 15.8169704854 + H 2.6906263050 10.6208926783 16.0214056689 + H 2.7310799895 9.2167262198 16.5357191374 + O 12.7625807760 11.8958970717 3.5398974574 + H 11.9196551946 12.1331365162 4.0789889838 + H 13.1515523769 12.7332077994 3.2263513776 + O 16.9448304742 4.9841925456 3.5713716834 + H 17.1844215731 4.0688384930 3.7272524741 + H 15.9232481335 5.0606808328 3.5451021013 + O 5.2917777096 2.6696350184 17.4316189878 + H 5.5686419097 3.2097842442 18.2303297778 + H 4.3050983486 2.5386420027 17.5592098785 + O 4.7124844237 4.4292038252 3.1255234849 + H 4.6249977361 5.1201073426 3.7548159624 + H 3.8701817958 3.9288344528 3.2324226439 + O 11.6984818364 6.0569187166 1.9009126559 + H 11.8566487512 5.3522584865 1.2099984644 + H 10.8668322002 5.7089310540 2.2832026813 + O 12.6062712278 8.0401868754 15.6977374102 + H 11.7285141638 7.8328851604 15.9632663631 + H 13.0625403613 7.3233055972 16.1958929554 + O 2.1037242750 12.0649628380 17.1566828548 + H 1.5704631761 12.8729568418 17.3581688962 + H 3.0351285473 12.3135757827 17.3043342083 + O 6.1899382081 9.3393725467 4.4024583091 + H 5.5503731403 10.0276620748 4.6709334957 + H 5.6217428255 8.5001395777 4.6626616941 + O 12.5848545165 1.7597313968 16.7044633215 + H 12.5416474645 2.2296368647 15.8647821496 + H 11.7164798599 1.3927330311 16.8691587906 + O 15.8687913237 18.7023239226 1.0589910875 + H 15.5061975355 17.8005046327 0.8518802886 + H 15.4588202798 19.3365404225 0.4722200604 + O 7.6305875295 12.1154934731 5.5643352499 + H 8.6278057215 12.2096159387 5.3062867722 + H 7.5953259723 11.0953951166 5.5766723722 + O 9.3946458734 4.8582181186 17.6149885337 + H 9.7917524992 4.4008595259 18.4059526068 + H 8.8784973591 4.1746795480 17.1016640968 + O 11.2564053538 2.7907631948 3.9732301624 + H 11.4968581308 1.8664576030 4.1587521537 + H 12.0188484561 3.3835645384 4.2204663058 + O 18.6458688835 16.3838318650 6.8223054794 + H 17.7152593778 16.4068061668 6.6687494124 + H 19.0941681561 15.6270762124 6.4207687333 + O 14.6666728264 1.6595524504 18.3793522794 + H 15.3131059091 1.9208871860 17.6662803557 + H 13.8968817388 1.5513513885 17.7721072147 + O 16.3466548149 17.4448587928 5.7541734164 + H 15.4048608275 17.6766429945 5.7828518821 + H 16.5734960458 17.7353514016 4.8699365796 + O 7.9437350296 17.2188439814 10.5316614799 + H 8.1881065874 17.9495338772 9.9581259902 + H 8.6543785743 16.5075758612 10.4584270275 + O 17.9942027629 9.2697142835 10.8320347270 + H 18.9502682321 9.1747222586 10.9554723717 + H 17.9535016826 9.9645028968 10.0791794579 + O 13.9771959917 4.4557991279 0.4629246196 + H 14.8667166625 4.7790890412 0.7535373328 + H 14.2118943600 3.4793760196 0.3099065891 + O 3.1757270422 9.5723578361 5.0080576625 + H 3.4646428121 10.4136358435 5.4013202334 + H 2.5410404611 9.8059083283 4.2859019448 + O 8.3246839234 3.1068008331 7.2086650952 + H 7.6113120019 2.8373681191 7.8874727179 + H 7.8692273527 2.7370788284 6.3764694529 + O 11.2026842013 3.2023526216 0.5822361641 + H 11.7960473412 3.0231358971 1.4059939268 + H 11.9075118445 3.0757777825 -0.1438190388 + O 3.0247465738 7.9065022284 7.0499444658 + H 2.0550221823 8.0283085720 6.9380794845 + H 3.3223146454 8.4218571809 6.2480279885 + O 7.3109369571 18.5923215159 4.0589796289 + H 7.7681646577 18.9015029205 3.2151973188 + H 6.4043722000 18.3996395621 3.7444143608 + O 14.1250760586 10.7011330824 0.2632770624 + H 14.6667824424 9.9975503752 -0.2092918225 + H 13.4180575859 10.0983927274 0.6653971582 + O 1.1166512830 7.5678976281 12.4696435361 + H 1.2069975424 6.5853708741 12.5839804865 + H 2.0816349158 7.7586052953 12.4313808345 + O 11.7713216917 11.6127972162 16.2107203025 + H 11.9503514457 10.6510923029 16.0812481996 + H 10.9196799154 11.6845782047 16.7330432727 + O 8.3247756335 5.6282980787 7.4700857100 + H 8.3349978428 4.5329595124 7.2083459886 + H 9.2281215653 5.9949550046 7.3410284813 + O 7.7603575301 0.3162709723 14.5188726084 + H 8.2027534915 0.6038083956 13.6899007010 + H 8.0120658707 -0.6356285720 14.5715106200 + O 12.9066410422 4.3468494488 5.5608975170 + H 12.4051112236 4.8842560298 6.2492723930 + H 13.3007646854 3.5727978452 6.0307290973 + O 4.0114362866 6.4180737519 4.9393720320 + H 4.7798982883 6.3781793433 5.5811426347 + H 3.2411059488 6.6860745449 5.5170720129 + O 17.8076297432 2.2772550561 4.2710369162 + H 18.2982093045 2.2517564843 5.1445032132 + H 18.1759976200 1.4681801369 3.8021693498 + O 16.9893697415 6.2006735142 7.1801737763 + H 16.7896139936 5.2637480989 7.3788505588 + H 16.5131423540 6.7091073632 7.8291042707 + O 16.6533573579 14.4453950938 2.5531902611 + H 16.9763737474 13.5424234151 2.4617729196 + H 17.1996204257 14.8934256957 1.8595012720 + O 13.5770514114 7.9962541805 13.0937274712 + H 13.8715639856 8.8000153491 13.4931387370 + H 12.8911698837 7.7241546622 13.6902075044 + O 2.0463806381 14.8810253119 1.4320283757 + H 2.7017085561 15.1735734198 0.7526493777 + H 2.5195361205 14.1934309793 1.9453955897 + O 16.4349772444 2.4725789238 16.5472155910 + H 17.2690167241 2.8235505863 16.8972455938 + H 16.3279448478 3.0957798666 15.7689425568 + O 17.1745234197 10.6954211750 13.2538392592 + H 17.6901441982 10.1981173769 12.5922541904 + H 17.4112915424 11.5880583636 12.9748812084 + O 9.8581268993 0.5667950058 12.1769861190 + H 9.9632415090 1.4805451356 12.4767153874 + H 9.5306632898 0.6908075492 11.2395610301 + O 2.5307097138 6.8176112731 2.4176656217 + H 2.9066999225 6.9928232935 3.3033967560 + H 1.8744971381 7.5642292522 2.3062921787 + O 8.3887144984 9.5086768536 6.4945687234 + H 7.9414666962 8.8432498994 5.9093356993 + H 9.2864698792 9.1501844270 6.6819511974 + O 2.9291105304 15.2988142448 7.0821679908 + H 3.5921927726 15.0356373676 7.7726636761 + H 3.1017877588 16.2772455780 7.0174956822 + O 15.6986869866 8.1313820612 0.7512451215 + H 14.7730316987 8.2984318233 1.0258650952 + H 16.3186118352 8.7301320862 1.2187420939 + O 3.0976146471 3.3101137381 5.4495158610 + H 2.3349653341 3.1239877572 6.1066471494 + H 2.8701113988 4.2238190634 5.1902829765 + O 6.9790696593 13.0310294606 18.4800210267 + H 7.3711825274 13.9246478578 18.4465561551 + H 7.1355156883 12.7737593259 19.4511410722 + O 2.6821814060 0.5337134284 18.3111176831 + H 2.7027386305 0.6305409276 19.3126374298 + H 2.5093341839 1.4769153060 18.0719678445 + O 15.7155944158 5.0736423264 15.2719819234 + H 16.3669716019 5.7663950948 15.5923032720 + H 14.8151318317 5.5408038145 15.3472176427 + O 0.4320507971 9.9280436832 17.6197961978 + H -0.4050834331 10.0041646347 17.1408548808 + H 0.9438837586 10.7183131254 17.3483991254 + O 11.2395781287 6.1367877787 7.2865263745 + H 11.8937781866 6.2383026383 7.9534748529 + H 11.2910251014 6.8974342228 6.6817466510 + O 11.1174609650 15.8097427099 14.7144742421 + H 11.5382816013 14.9420218654 14.5168579168 + H 11.5331710967 15.8900167206 15.6095984078 + O 0.9387911064 14.6794537088 5.1584457517 + H 0.9483309147 13.7580142291 4.8544248083 + H 1.8140454322 14.7611491084 5.6870462044 + O 9.1646817296 12.0802147691 16.6224878071 + H 9.0910440596 12.6901647856 15.8608202312 + H 8.4247489733 12.3134224354 17.1926946966 + O 18.0322498026 9.9388358835 1.3725317586 + H 18.3050513521 10.3131626575 0.4778189287 + H 17.3888664428 10.6286854707 1.7843930238 + O 4.6943957119 12.8265791143 17.0583513905 + H 5.3814433078 13.0075835830 17.7447036153 + H 4.8372379530 13.4351539247 16.2608203860 + O 4.4325909532 13.9562765870 14.5928141953 + H 3.6545226369 13.7368076063 14.0218129019 + H 4.5048606254 14.9467990089 14.4771121191 + O 10.3705725326 0.2388487214 0.2499612924 + H 9.5881910670 -0.2211527639 0.6605820284 + H 10.0952836178 1.1939834892 0.2761078969 + O 1.2692522394 9.9660637900 2.7457658540 + H 0.4379578392 9.6943891851 2.3230867313 + H 1.7669272517 10.3064236509 1.9500780402 + O 10.7498833381 12.3139953790 5.5647226970 + H 11.0477525440 13.0342724522 6.1813562229 + H 10.8603283324 11.5127847844 6.0650582390 + O 0.4873420373 2.6734145426 6.8184823171 + H 0.5987603807 2.2497506883 7.7427869078 + H -0.1740306292 3.3877230372 6.9740269609 + O 13.0073736547 5.3135329907 16.9770913830 + H 13.3511898298 4.9463355289 17.8469196226 + H 12.0518970095 5.4030999290 17.2430658014 + O 16.5314538665 0.0158017104 14.3872501326 + H 16.1097214499 0.3893423052 13.5591039107 + H 16.4669759662 0.8125505586 14.9841502475 + O 17.6022081920 6.9280072428 16.5835446416 + H 18.1487883969 7.4319967837 15.9078515016 + H 17.8537116102 7.3640918920 17.4471857050 + O 2.0044648102 18.3511153585 11.2305466473 + H 2.5377281663 17.8981276774 11.9323881184 + H 1.6461585019 17.6797129157 10.6106144656 + O 0.4092250746 8.5018048337 15.0078584041 + H 1.1358888424 9.1059031565 15.3850887783 + H 0.6669752413 8.2911058570 14.0639609027 + O 18.8181486704 7.6908955822 5.8024585312 + H 18.3057379827 6.9987984086 6.2768619414 + H 19.4359330122 7.1369990785 5.2332841732 + O 11.1430186759 2.8281585861 7.8126808417 + H 11.5702245928 3.5389514961 7.3140665835 + H 10.2822096190 2.6530064923 7.3661395925 + O 11.7651711369 17.6962418701 12.4949291020 + H 11.0326568457 18.3485068823 12.5412674270 + H 11.5853517985 17.1296674632 13.2738707811 + O 8.1877126940 2.8147613588 11.1912632123 + H 7.8908623369 3.2014807016 12.0019477321 + H 8.7002463953 3.5673698109 10.8622020482 + O 18.7667454782 10.3027181873 6.2958915759 + H 19.0406234975 10.6226720226 7.2005137286 + H 18.7485721618 9.3148363699 6.1313734282 + O 17.2709532487 12.1860733490 8.5880973367 + H 18.2206865699 12.3412885999 8.4660263885 + H 17.0074283474 11.9960432886 7.6740341930 + O 14.5308071264 1.8735833545 6.1132791953 + H 15.1451587075 1.4950116830 5.4708582604 + H 14.3927807762 1.1691886832 6.7382139973 + O 17.0918593422 12.1892968442 17.9829993132 + H 16.2026570715 12.5360164296 17.9878795161 + H 17.1744747294 11.8147376887 17.1247115013 + O 12.7270418984 8.6097267811 1.5676024698 + H 12.9678164634 8.7801823988 2.5000052166 + H 12.0785381694 7.8780296298 1.5878685313 + O 18.9054400054 4.1882033208 9.0567149553 + H 19.1711287821 3.3398255564 9.4792987147 + H 18.4568459923 4.7193939160 9.7377767184 + O 4.5699295932 16.7034551846 16.6075066562 + H 4.5510094326 16.3657969115 17.4742171704 + H 3.7694634280 17.2655613230 16.5178827985 + O 6.7260633232 1.1220394545 1.0130088850 + H 6.9669897182 2.0346522168 0.8952233728 + H 6.1024217051 1.0350283812 0.2540071337 + O 7.4937972699 6.2932633214 1.4249529098 + H 6.8018450973 6.3039817727 2.1495755943 + H 8.2505777014 5.7916752516 1.8564123854 + O 6.0013897170 0.5729804607 11.7543505556 + H 6.2582434487 -0.2910687594 12.1174677588 + H 6.8298565372 0.8561156302 11.2593634098 + O 14.0816871427 14.2535837756 2.0625772115 + H 13.4982814358 15.0569272720 2.2316560618 + H 14.9718334276 14.4828649440 2.3158817007 + O 9.4037185186 4.8615066985 10.2225503814 + H 9.0285679152 5.1177895429 9.3415677893 + H 10.3580505342 4.8812245610 9.9994669652 + O 6.3528900353 6.7922610188 6.2366153038 + H 7.0421152573 6.2064834897 6.6122938718 + H 6.0114954950 7.2820992759 7.0389276116 + O 3.8223666577 0.1346668146 5.2493776827 + H 3.5702253472 1.0187113678 4.8757998959 + H 2.9697146672 -0.2731705254 5.4505876066 + O 3.5220300490 17.1772667770 13.3104896722 + H 3.5194504667 17.7671689014 14.0312567010 + H 4.4492474294 17.3128088167 12.9843366329 + O 12.1490261009 2.5832126707 10.2748493113 + H 11.8755340564 2.5688836122 9.3759134832 + H 11.4083418876 2.8650097549 10.8715666516 + O 18.9017591023 15.8358920514 13.0739158725 + H 19.0026779883 16.6586043616 13.5776491206 + H 18.3260500053 16.2503883556 12.4230578691 + O 6.6292320022 2.3644605378 9.1533962490 + H 7.1859961079 2.6594536053 9.9254355962 + H 5.6382841270 2.3731657668 9.2202106325 + O 13.8619084287 15.0670683583 16.7115057096 + H 13.7840115939 14.3889754469 17.4779226129 + H 13.7360463767 14.4431390665 15.9262588454 + O 10.8410267186 16.1777943412 4.3294318379 + H 10.0111403970 16.0174731604 4.8382347051 + H 10.6798931833 15.5353353845 3.5745909598 + O 10.3036543477 15.7170183756 9.6564632150 + H 10.5841939258 15.1789226441 8.8942429674 + H 11.0926205176 15.5441637810 10.2337672607 + O 0.7696066395 16.7323725008 9.3792188800 + H 0.5101479104 16.8917355482 8.4521376385 + H -0.1087010758 16.5813479647 9.8216636266 + O 16.1739899253 14.4682601045 5.3589766842 + H 16.3057762469 14.2015679021 4.4257247455 + H 16.2679790475 15.4577165522 5.2772626658 + O 0.3611237190 4.4587336338 12.0922066631 + H 1.1901408083 4.6721251137 11.6233502378 + H 0.1717237862 3.5445927679 12.2301610990 + O 6.8688379905 7.3722716515 17.9658478718 + H 6.9212301403 7.0800855430 18.9329418166 + H 7.4389507172 8.2016577564 17.9249467387 + O 6.2263404448 3.8652518630 0.5120251880 + H 6.7483928232 4.6819166919 0.3695128481 + H 5.6218885725 4.0694495626 1.2853707467 + O 15.6930800741 3.7973454352 7.8227170610 + H 15.2956713794 3.0261376618 7.3383491812 + H 15.3416536956 3.6484428856 8.6956661218 + O 11.6083488849 13.3612529707 11.3054220352 + H 11.7158757744 13.5435714626 12.3104699188 + H 12.4866736641 12.9690284207 11.1482112223 + O 17.9425313873 13.2392314340 12.5897082210 + H 17.5754470785 13.7900933256 11.8309061620 + H 18.4512111876 13.8945704985 13.1439188940 + O 13.6711610152 13.6063770397 6.0978308348 + H 13.4876619800 12.8122922573 5.5606289107 + H 14.6063494976 13.8316489664 6.0757766467 + O 6.0396768902 13.6619258006 4.2349709954 + H 5.8701841832 14.3785324893 4.8796970344 + H 6.7030394668 13.0540976446 4.8072671135 + O 2.4452270750 10.0227066515 10.4325713556 + H 2.8977919344 10.7995726721 10.7710713625 + H 2.8665782755 9.3401763846 10.9670131596 + O 2.5780779317 5.3845300936 10.8934447579 + H 3.3298458456 5.0701661691 11.4293378745 + H 2.7112667402 5.0879876317 9.9925559252 + O 1.7360340073 15.0964867097 17.4035282260 + H 2.6816708475 14.8850546368 17.2921458817 + H 1.7188107529 16.0402736478 17.4327395868 + O 17.8072865024 18.6795747433 3.2321093444 + H 18.5617270042 18.1155969942 3.1886431227 + H 17.5281728010 18.6592308426 2.2736493523 + O 12.9349955793 1.3698426715 1.7049998932 + H 13.5685058267 1.2879099028 0.9354822572 + H 12.0956058041 0.8810273709 1.4520689441 + O 13.1679947670 16.8265727655 0.9390676754 + H 12.5617968630 16.3819711463 0.3218471473 + H 13.9252243866 17.1024796573 0.3674267926 + O 17.3562485427 17.2740044989 10.9933349564 + H 16.5145172277 16.9326921408 11.4019534201 + H 17.0498507580 18.2091829035 10.7511844568 + O 4.4157826641 18.3612521041 7.9328460121 + H 4.3616696977 18.8413128265 7.1041783356 + H 4.2216445663 19.0613931867 8.6014701628 + O 11.9084572542 17.2753419977 6.8747212032 + H 11.9562194838 16.7881715116 6.0184464304 + H 10.9898728809 17.1241179293 7.1301545579 + O 8.5153098860 0.4252251187 9.0081603408 + H 7.7123892523 0.9552495033 9.2097456949 + H 8.4769925995 0.3704079866 8.0171255394 + O 13.8718504729 5.9298298888 8.2104933413 + H 14.5591000657 5.3675064869 7.8929961939 + H 14.0408974612 6.0974034303 9.1792023864 + O 19.0059529785 7.5254034637 0.2650718566 + H 18.6953444085 7.8783594809 1.1284551677 + H 19.1820859936 8.3221114424 -0.3472946010 + O 13.5856087154 0.1516984837 11.0119335740 + H 13.0758688431 1.0236326552 11.0656161400 + H 13.1200961372 -0.3877447152 11.6788641794 + O 1.7228721138 17.7385364145 16.7653924470 + H 1.2555261933 18.0228844799 15.9482264998 + H 1.8214364698 18.5138487077 17.3520622025 + O 3.9656820497 8.3927975083 12.1194803810 + H 4.6165892197 8.1068447680 11.4368757572 + H 4.5575958957 9.0758400493 12.6044186271 + O 3.9892063664 13.1542559351 2.1710165822 + H 4.2653047897 13.3666859312 3.0606098797 + H 4.2962955783 12.2410272796 2.1545497985 + O 15.8977325772 2.7117307444 12.9698117353 + H 15.5085705874 2.8451159571 12.0316308332 + H 16.0023914543 3.5890471650 13.4571382103 + O 0.2341590499 18.5218262273 14.2501465004 + H -0.7117682256 18.8666987481 14.2669931535 + H 0.5559595143 19.0567892552 13.4543716804 + O 2.3418135158 3.2772359109 17.7590674847 + H 2.1225970101 3.9658033007 18.4613501942 + H 1.6260282944 3.4244610079 17.1148442596 + O 14.9647736271 0.2193355326 3.7720661156 + H 14.1008913728 0.5229236798 3.3736043921 + H 15.3204056740 -0.0918496961 2.9159289875 + O 3.6679661801 2.4579786457 9.1652674938 + H 3.4884543449 2.4967886179 10.2244025729 + H 3.4804561750 3.3312976513 8.7100054672 + O 11.2477950752 0.2407190070 5.0065392361 + H 11.6682393999 -0.3108519902 4.1665198069 + H 11.6663788431 -0.2444711727 5.7526458059 + O 6.4563007208 2.6834603554 5.2902219193 + H 5.6538068792 3.2546076733 5.1054026146 + H 6.3046414316 1.9048178283 4.7323342657 + O 14.5094832003 10.6099612656 13.5689844631 + H 14.3307392368 11.0188078188 12.7004225324 + H 15.4839643451 10.4565994526 13.5626583664 + O 1.1823077840 18.4485006038 6.0697324254 + H 0.6770161419 19.1555676797 6.4942764807 + H 0.6215100794 17.7019532333 6.3698588017 + O 18.4902009201 1.8706241124 12.3572210616 + H 17.5724730696 2.1143555582 12.6029252497 + H 18.3345202850 1.8410849360 11.3982761546 + O 14.7222335848 3.3625378414 10.4411594567 + H 14.4175696605 4.1823048983 10.9367033343 + H 13.8659140381 2.9368367616 10.5086002740 + O 3.9374548527 12.0580597874 6.0200272377 + H 4.5363281105 12.4515088899 6.7127531782 + H 4.2876419018 12.4477019881 5.1657351563 + O 9.1589551916 16.7673017910 6.9558059359 + H 9.0340023104 17.7284589227 6.7289485699 + H 8.9354060680 16.6735165917 7.8994285938 + O 16.3292946368 14.3927057008 10.2377970975 + H 16.9775426464 13.9091828996 9.6836411349 + H 16.3236857210 15.3221692442 9.8984520327 + O 16.2043486581 0.8642449220 10.7740362007 + H 15.2611746951 0.6725619809 10.9145215292 + H 16.2125073761 1.5388964084 10.0453268066 + O 2.3183913703 14.2517724276 9.8360605315 + H 2.2705811037 14.4765768012 10.8074821974 + H 2.1955616279 15.1640845523 9.4586202043 + O 12.7376629635 3.5805567878 14.7995138110 + H 13.5087263914 3.9332813539 14.2748192853 + H 12.7580480474 4.1068970755 15.6179374646 + O 7.8101076893 4.3360976803 13.3580247358 + H 7.9744342886 5.3127282082 13.4845769589 + H 7.5781468688 3.9886843320 14.2289008195 + O 1.0729142974 1.6341542122 9.2726112765 + H 2.0881998486 1.7313429932 9.1441527354 + H 1.0411505201 1.0248875362 10.0532634490 + O 2.5238535039 4.8820844485 8.2987830275 + H 1.5794851570 4.8387617388 8.3430885324 + H 2.7672801268 5.6843679096 7.7806149943 + O 12.0654802824 13.4534196685 14.2481284748 + H 11.8482611320 12.6343305727 14.7356441929 + H 13.0333689173 13.2957646584 14.0757349999 + O 8.2844531845 9.3511351329 16.5492179950 + H 7.4512192734 9.7286735997 16.1877946275 + H 8.8459094868 10.1702608525 16.6173081491 + O 16.2874013742 10.4821741602 5.0247681695 + H 17.1105895098 10.6978616955 5.6070807629 + H 16.1039155647 9.5186719513 5.2519257182 + O 8.7881003859 14.1698937847 14.2713791600 + H 8.2351889094 14.9817307551 14.4399378132 + H 9.6843971178 14.5538208922 14.2115264117 + O 5.1770178636 14.5821959696 10.9478924288 + H 5.7607830748 13.8054159877 11.0577121402 + H 4.3133439173 14.2572962332 10.6268920809 + O 4.4556338201 0.3444174361 15.0369567995 + H 4.6252797918 0.6598576816 15.9665667237 + H 5.2313765681 0.6722419088 14.5222728465 + O 15.6538360349 16.3018144521 18.7100273779 + H 16.6400543182 16.4119634631 18.4294634879 + H 15.2279459231 15.8170334418 17.9335021240 + O 14.6883619411 5.4260128287 12.3178678638 + H 15.6513077385 5.6783660425 12.2771550188 + H 14.3167350206 6.3150132491 12.2071385805 + O 10.6164503163 3.1950450719 13.0575989797 + H 11.2367877552 3.4942470797 13.7736818588 + H 10.0548189495 4.0165181824 13.0121959375 + 632 + i = 51, time = 51.000, E = -3626.0043342228 + O 11.7165508928 10.9339734171 9.7061433720 + C 12.9915484575 10.2902313046 10.0128459318 + H 13.1659359607 10.4815588312 11.0975961258 + C 10.7468586088 10.0977083584 10.4121643914 + H 10.9075435619 10.2158329382 11.4840211348 + H 10.6582911034 8.3142432502 9.1812689736 + C 11.1596826452 8.6907922120 10.0736407837 + O 10.8604178223 7.7421475005 11.0865308571 + H 9.8542881250 7.5957097274 10.9071294542 + C 7.1870574320 10.3546609949 9.5354192766 + N 7.6455830094 11.6696327640 9.3102921218 + C 8.9354814250 11.6295861947 9.6011073200 + H 9.6410575061 12.4492705385 9.4257684006 + N 9.4087564117 10.3807967015 10.0150660195 + N 5.8500907486 8.4458723277 9.5291291822 + C 6.9479503027 7.6839871347 9.9311962447 + H 6.8274483996 6.6175195118 10.2388580553 + N 8.2181691869 8.1664325770 10.1710063516 + C 8.2943772942 9.5521643243 9.9661302037 + C 5.9477553807 9.6947344948 9.2674115123 + N 4.8648582580 10.4036183501 8.9068203663 + H 3.9570109310 9.9490953215 8.7877932036 + H 4.9975943081 11.3554879090 8.6874557019 + H 12.8129935399 8.5567599821 8.7297318259 + C 12.6912175891 8.8661861115 9.7551960783 + O 13.4921753401 8.0057400917 10.5725797236 + H 13.2888308995 8.0256771354 11.5348369449 + C 14.0654289698 10.8983960985 9.1750497476 + H 15.0947184944 10.5313910075 9.4131092818 + H 14.1325867817 11.9480963035 9.5362772086 + O 13.7839082573 10.6944700065 7.8115601579 + H 13.8320154080 11.6131780387 7.4855372895 + O 15.6205252383 16.5470334059 15.2222230216 + H 14.7563567171 16.4560864647 15.6690527991 + H 15.6502011686 17.4926266798 14.8898729844 + O 2.3825022322 14.6766491233 12.6288789441 + H 2.7913853163 15.4730130484 13.0592859311 + H 1.4702260771 14.9163550413 12.7530434376 + O 9.2880034256 4.6507718768 3.1055354100 + H 9.7389998658 3.8435987335 3.2785629113 + H 9.0093877678 4.9504719018 4.0171626926 + O 15.4051339610 13.8412425582 14.6179841935 + H 15.8362397224 13.6333090016 15.4626467366 + H 15.5526721177 14.8214728816 14.5477085228 + O 0.7553685106 12.0323423875 4.6030463820 + H 0.3541058903 11.4688461871 5.2644049711 + H 0.7163831738 11.4755299085 3.7892083546 + O 0.8195459677 5.4674502718 4.4408860361 + H -0.0820208671 5.0495709385 4.4861377170 + H 1.3115697921 4.9313560306 3.7813307564 + O 6.7718957560 16.4639795373 14.9292028611 + H 6.5382570322 16.6354380783 14.0028126256 + H 6.0671826495 16.7205354212 15.5281627841 + O 17.9832356533 4.3498111475 17.8948953072 + H 17.4280180196 4.8362601524 18.5365295810 + H 18.3755718278 5.0904665112 17.3834757602 + O 1.8224625057 5.3565315262 0.2190072771 + H 1.1534578165 6.0813275193 0.2075270135 + H 2.3783214467 5.6899043954 0.8983694015 + O 17.2612377734 6.3295561198 12.1504223020 + H 17.1897846248 6.8430985088 12.9944127286 + H 17.9594266553 5.6450631145 12.3068631743 + O 11.2075163485 7.2232756681 4.8016054844 + H 11.4497276711 6.4581226653 4.2586054139 + H 11.7225234813 8.0192052313 4.4811224236 + O 3.0503854548 9.7130788434 0.5161305232 + H 3.4560036458 9.0630914901 -0.1166981763 + H 2.8865302206 10.5086352833 -0.0550497947 + O 18.8005615166 1.9645802899 1.0855287935 + H 18.1421607753 2.4715593441 1.6368916157 + H 19.1385330071 2.6667647847 0.4395846739 + O 14.1377213043 18.6449808781 8.0329528291 + H 14.1771071446 18.4395410812 8.9663616293 + H 13.2732801490 18.2175744594 7.7465007971 + O 8.6987408292 15.3772256343 17.8084186573 + H 8.5407188761 15.4832766373 16.8583503602 + H 8.5454171520 16.2293715805 18.2467693617 + O 14.5939187903 13.4301540204 12.1104329788 + H 15.3980914845 13.3905397397 11.5157034320 + H 14.9069362381 13.1292407932 12.9971709902 + O 14.3606830336 5.4440750565 3.6276684159 + H 13.8343467380 5.0244088610 4.3126690875 + H 13.8023197114 5.3381718202 2.8501649670 + O 4.7116765606 15.6074719614 0.2984893042 + H 4.7524444138 14.6592851757 0.6202972569 + H 4.8366705701 16.1507692136 1.1208378186 + O 5.7345710619 10.4434443230 16.1315307931 + H 4.9229334456 9.9691688576 16.2263685061 + H 5.4647008445 11.3910801641 16.3621324964 + O 9.8731422548 14.3163216323 2.2074375292 + H 10.5769181440 14.4454502187 1.4345003668 + H 9.9237215889 13.3483660405 2.3616009415 + O 4.3104893811 7.8704116722 18.0002736471 + H 5.3915883812 7.6374450378 18.0288392363 + H 3.8324540971 7.0474625302 18.2414996561 + O 18.3987380525 14.8961491276 0.5386749217 + H 18.3997644986 13.8875791162 0.3557999450 + H 19.2653751480 15.0034184541 1.0221805982 + O 11.3846803950 9.6398451327 6.9167888700 + H 11.9687072664 9.4758632930 6.1515815254 + H 12.0246570300 9.9524443697 7.5674990355 + O 7.6184604204 3.1240502326 15.8389241905 + H 7.7497429460 2.1270898777 15.7172247561 + H 6.6896729875 3.0991606888 16.2351357796 + O 5.9577362213 16.7105272701 12.1961403284 + H 5.4553817978 15.9769368375 11.7845368487 + H 6.7613145290 16.9160355908 11.5277523532 + O 2.0987902962 3.5325956443 2.6901390773 + H 1.8818952645 3.8342164756 1.7327623038 + H 1.9033118577 2.5279543116 2.6455362259 + O 6.1716782059 15.9078921446 5.6861087497 + H 6.0863678892 15.7816667994 6.6460624841 + H 7.0131024193 16.4724825343 5.6674066268 + O 1.8241703372 0.8198391990 2.2860218213 + H 1.4989256741 -0.0747369109 2.7240936938 + H 0.9867383088 0.9385145472 1.7639714288 + O 16.1903428363 11.4551692721 2.3358125211 + H 15.7835916473 11.2622572469 3.2000929698 + H 15.4571244924 11.3760751228 1.6653308686 + O 11.7704923303 13.8766094592 8.0640619868 + H 12.1427105048 13.6866789755 8.9142669834 + H 12.5673364646 14.0402842232 7.4386918086 + O 13.1951778657 9.3745739645 4.5940060297 + H 13.4162788530 10.2937514679 4.2578342347 + H 14.0386345080 8.9866503638 4.9679682982 + O 14.6977101807 16.1933879805 11.7688750728 + H 13.8127815322 16.3518983490 11.4140880277 + H 14.6587518629 15.2243830308 12.0331769288 + O 8.1066264428 17.4263803450 0.5472667152 + H 7.3558425961 17.9946106715 0.1934196467 + H 7.7247970928 16.7657774748 1.2445520351 + O 9.8882402565 7.2226060375 16.0249907970 + H 9.5531154437 6.5461227187 16.6448104542 + H 9.3526756010 7.9891366557 16.1209831046 + O 5.7217028347 13.0789787649 7.7369703510 + H 5.5376768866 13.8594414666 8.2520431766 + H 6.5709233469 12.7868465024 8.0218599064 + O 16.5521739336 5.3624755690 0.8906062283 + H 16.7687297392 5.1697043663 1.9221118781 + H 16.5323189353 6.3160904831 0.6835774690 + O 6.5166323114 12.7829532899 13.3066196987 + H 7.4079074889 13.0916202284 13.6112196616 + H 5.8810881458 13.4161026231 13.7665089879 + O 15.4743322510 7.8078133938 5.0447896863 + H 15.9104878371 7.1716933568 5.7216888156 + H 14.9127876120 7.2070640717 4.4696699969 + O 5.1007141251 10.4532849417 2.0600016872 + H 5.2926460951 9.7274982553 2.7334016803 + H 4.4401183047 10.1115942484 1.3895631615 + O 4.9803612280 17.1056633426 3.4330046442 + H 5.0926678126 16.6045504462 4.2840681924 + H 4.3354392624 17.8375224877 3.6294292843 + O 1.0314960461 16.8458150770 3.2628566791 + H 0.7727427691 16.1457190694 3.8926087418 + H 1.6358071765 16.3053500515 2.6604763824 + O 17.1243210072 10.0986448338 15.9657530028 + H 17.4312230342 10.1854105136 15.0682118470 + H 16.4972313544 9.3343195353 15.8747415240 + O 18.1313111977 7.6712419506 2.8170148018 + H 18.1449293274 8.3635572145 3.5163069818 + H 18.7060908601 6.9740264138 3.3423775429 + O 13.5691617762 13.1849074828 18.6017433035 + H 13.9085864932 13.3055651279 19.4981508883 + H 13.6266044035 12.2487695439 18.3194703012 + O 5.3912972024 16.1171177039 8.4995062522 + H 5.5835906970 15.9255578910 9.4359011251 + H 5.0248440512 16.9906650282 8.3969452679 + O 11.0823200672 5.9094652267 13.8937357397 + H 10.6147663261 6.5564121195 14.4881184936 + H 10.9747229795 6.2417438612 12.9583731925 + O 8.8538809726 0.2325142817 6.1306805523 + H 8.2116502922 -0.1254147623 5.4310391658 + H 9.6859396568 0.4407354802 5.5943069661 + O 5.6570526111 10.1353011326 13.1585204917 + H 5.7661773909 10.3253855632 14.1333002072 + H 5.8601340606 11.0475131318 12.8263366963 + O 11.8784162190 18.2732926130 2.8789124327 + H 11.2176655306 17.5348958512 3.1462988565 + H 12.5587083818 17.7240408422 2.3749277964 + O 11.1641994028 15.2115006799 18.8333200257 + H 11.7808790532 14.5018720517 18.5183470634 + H 10.3113707631 15.2188519617 18.3245063549 + O 7.4659365588 15.0632580054 2.1485924615 + H 8.4435783547 14.8165564837 2.1426690633 + H 7.0318382702 14.7165659026 3.0034819503 + O 15.9920166420 7.6318550679 9.4188333784 + H 15.2048691678 7.6236458489 10.0455148081 + H 16.6850871383 8.0512555236 10.0020207739 + O 7.3663632792 12.2084274306 2.0320962630 + H 6.8228260833 12.9550362992 2.3512502853 + H 6.9270663739 11.3944219160 2.3934218578 + O 1.0333626729 12.1520254682 8.4912102552 + H 1.5249215395 12.7055535883 9.1828731327 + H 1.0405638277 11.2492735570 8.8769975957 + O 3.5118305501 1.9544147378 11.5188267739 + H 4.3613775356 1.4332551839 11.7536410499 + H 2.8056808699 1.2531436251 11.5084740863 + O 3.0593367975 9.7539058605 15.8164987290 + H 2.7049834555 10.6393933789 16.0007438265 + H 2.7246297911 9.2150013349 16.5535137853 + O 12.7571618236 11.8902512620 3.5424020170 + H 11.9240678851 12.1187778913 4.0427664671 + H 13.1469584811 12.7723154791 3.2150663833 + O 16.9374689873 4.9741177841 3.5790704644 + H 17.1854995207 4.0427900413 3.7392468677 + H 15.9283032922 5.0518194104 3.5382566868 + O 5.2992298178 2.6722401258 17.4248089630 + H 5.5917838729 3.1889666224 18.2373886892 + H 4.3049630035 2.5347204824 17.5718699600 + O 4.7045860836 4.4225315452 3.1222310634 + H 4.6146781610 5.1405525254 3.7401241302 + H 3.8480112713 3.9284665837 3.2212831269 + O 11.6956386773 6.0612502959 1.8963728531 + H 11.8612025254 5.3533230254 1.1861393664 + H 10.8600048180 5.7131455287 2.2724099070 + O 12.6139748657 8.0430648393 15.7000436381 + H 11.7366291524 7.8226761720 15.9552719850 + H 13.0706298974 7.3441148411 16.1683333958 + O 2.1082738979 12.0582604117 17.1633775136 + H 1.5691791503 12.8547063589 17.3616475165 + H 3.0429982088 12.2899660338 17.2966156233 + O 6.1842585823 9.3470301092 4.4086553555 + H 5.5304129946 10.0091749286 4.6414561959 + H 5.6088395786 8.4935290009 4.6286994515 + O 12.5845786623 1.7568590678 16.7037619040 + H 12.5532095441 2.2582991949 15.8479728390 + H 11.7196289147 1.3885359620 16.8714270773 + O 15.8734135355 18.6990005402 1.0596882584 + H 15.5007553025 17.8002896471 0.8664185793 + H 15.4685095416 19.3314886576 0.4950020753 + O 7.6305553428 12.1133853377 5.5679604073 + H 8.6032999059 12.2093239067 5.3028785306 + H 7.5933882790 11.0798267936 5.6105837720 + O 9.3985969106 4.8585989164 17.6125771591 + H 9.7896951873 4.4065406878 18.4213762335 + H 8.8681835716 4.1708137319 17.0823256722 + O 11.2507766703 2.7949625933 3.9717054737 + H 11.4861202682 1.8564851506 4.1597444869 + H 12.0178160115 3.3942119071 4.2279728906 + O 18.6460960750 16.3889580753 6.8191604403 + H 17.7025516942 16.4112376729 6.6510995155 + H 19.0881991894 15.6375402111 6.4075127211 + O 14.6682195833 1.6653436824 18.3802132282 + H 15.2890259016 1.9604774359 17.6853366273 + H 13.9018708371 1.5867127820 17.7662790088 + O 16.3409944494 17.4357135418 5.7596155984 + H 15.4046636971 17.6842082827 5.7751887280 + H 16.5894113295 17.7336894049 4.8537102627 + O 7.9417205391 17.2184567891 10.5273864307 + H 8.1836123427 17.9706623228 9.9744439749 + H 8.6588804300 16.5034956539 10.4665835047 + O 18.0037557309 9.2651100831 10.8308685537 + H 18.9511908335 9.1376419092 10.9543783125 + H 17.9812933041 9.9728637221 10.0721450493 + O 13.9780031339 4.4576985521 0.4614535976 + H 14.8550047963 4.7949783414 0.7572963065 + H 14.2154796598 3.5097029184 0.3062047716 + O 3.1791898286 9.5802897869 5.0093598483 + H 3.4747739603 10.4478416577 5.3788422190 + H 2.5284269853 9.7963042106 4.2946065193 + O 8.3179335114 3.1124603373 7.2122355495 + H 7.6126832765 2.8337863087 7.8978734692 + H 7.8442744667 2.7044375921 6.3962838050 + O 11.2021005107 3.1991382172 0.5846720995 + H 11.8030086080 3.0000637965 1.4125903433 + H 11.9232516446 3.0766039677 -0.1218206377 + O 3.0261059564 7.9081794708 7.0420916081 + H 2.0699194264 8.0149455930 6.9105796829 + H 3.3220811134 8.3836579345 6.2700090250 + O 7.3080992786 18.5997781808 4.0531747301 + H 7.7485517131 18.8921277327 3.2055660801 + H 6.4334907022 18.4041653309 3.7393975855 + O 14.1234290042 10.6997108136 0.2558891892 + H 14.6689239603 9.9970684036 -0.1981199262 + H 13.4077236891 10.0725396880 0.6664967236 + O 1.1102274644 7.5650890705 12.4756646415 + H 1.1930836567 6.5863202440 12.5638326897 + H 2.1104171684 7.7411929535 12.4712096918 + O 11.7738076783 11.6137001395 16.2086127358 + H 11.9411107261 10.6546674962 16.0863465490 + H 10.9182343862 11.7039214124 16.7429155413 + O 8.3320696630 5.6345457879 7.4693440101 + H 8.3326131041 4.5167956859 7.2156929083 + H 9.2354628609 5.9887099334 7.3452064494 + O 7.7627028428 0.3175723149 14.5139531342 + H 8.1969022040 0.5819184573 13.6704807134 + H 8.0091735883 -0.6412518356 14.5793496254 + O 12.9044673247 4.3393403070 5.5647893825 + H 12.4093549046 4.8823978309 6.2365248023 + H 13.3105587613 3.5671867544 6.0482828102 + O 4.0079303409 6.4173046943 4.9401985282 + H 4.7671920826 6.3744538623 5.5597222266 + H 3.2496498260 6.6973897501 5.5115545950 + O 17.8020698596 2.2763205781 4.2733590429 + H 18.3180687387 2.2456860141 5.1392660687 + H 18.1948032621 1.4440740954 3.7953588943 + O 16.9811594495 6.2041402095 7.1790599117 + H 16.7707388989 5.2495227113 7.3611579640 + H 16.5109888134 6.7075047337 7.8640949136 + O 16.6465582167 14.4474209500 2.5533774350 + H 16.9626514363 13.5315691941 2.4664982749 + H 17.1813226228 14.8815965180 1.8950287799 + O 13.5801323266 7.9936608221 13.0927883042 + H 13.8405163914 8.8296875042 13.4685818036 + H 12.8864691621 7.7498925953 13.6926873097 + O 2.0471921735 14.8796046047 1.4268571984 + H 2.7052628642 15.1424721579 0.7385005117 + H 2.5104106314 14.1710173443 1.9531090446 + O 16.4414389228 2.4686035880 16.5513471412 + H 17.2705668998 2.8005563928 16.9044192649 + H 16.3160508065 3.0923113136 15.7802387009 + O 17.1683203656 10.6976030502 13.2594702480 + H 17.6600944270 10.2037097198 12.5663581735 + H 17.4261359896 11.5744568579 12.9851024985 + O 9.8480735004 0.5615282120 12.1791375887 + H 9.9916526412 1.4931835785 12.4940012445 + H 9.5309624771 0.7173451722 11.2414010560 + O 2.5335119928 6.8206815343 2.4145504913 + H 2.9098852883 6.9898904810 3.3124303035 + H 1.8467193454 7.5394717724 2.3243173568 + O 8.3825090147 9.5092214806 6.4933875100 + H 7.9229589735 8.8383105475 5.9205236417 + H 9.3034671925 9.1341600861 6.6714572927 + O 2.9275653650 15.2965627922 7.0827986803 + H 3.6058756780 15.0461865747 7.7718903110 + H 3.0974159993 16.2756933118 7.0332229490 + O 15.6979590432 8.1293356089 0.7457343809 + H 14.7546254053 8.2911087224 1.0531955077 + H 16.3396524562 8.7206183498 1.2171837260 + O 3.0928335009 3.3128380806 5.4517125285 + H 2.2970952722 3.1200622486 6.0798883610 + H 2.8667133197 4.2288285018 5.2017326922 + O 6.9875430442 13.0332222257 18.4841064963 + H 7.3608280052 13.9453095898 18.4594895726 + H 7.1232186029 12.7852054871 19.4132551470 + O 2.6873805802 0.5318323099 18.3116547817 + H 2.6823076098 0.6471864672 19.3074855494 + H 2.5022924819 1.4726456383 18.0590999084 + O 15.7049316840 5.0762369770 15.2751728328 + H 16.3628368956 5.7670152942 15.6226359379 + H 14.8257861645 5.5517093835 15.3563848624 + O 0.4377527447 9.9229417126 17.6161223618 + H -0.4097052873 10.0109729057 17.1348395285 + H 0.9594503930 10.7193217869 17.3309136824 + O 11.2444849883 6.1336692070 7.2800384995 + H 11.9123993874 6.2471740513 7.9437803819 + H 11.3092448625 6.9012975534 6.6586660718 + O 11.1180616415 15.8046090836 14.7140206649 + H 11.5290294600 14.9709226997 14.5099701854 + H 11.5255585731 15.8567559696 15.6019531210 + O 0.9324469736 14.6770586674 5.1687872628 + H 0.9886435635 13.7680248206 4.8567717773 + H 1.8008575292 14.7699108872 5.6818194831 + O 9.1670830482 12.0794516640 16.6256894962 + H 9.0878280664 12.7043624643 15.8526090715 + H 8.4050485682 12.3191959570 17.2164471771 + O 18.0216122330 9.9390144591 1.3754329286 + H 18.3265593597 10.2782973255 0.4581517507 + H 17.3915259266 10.6508861408 1.7681274235 + O 4.6982440136 12.8204768680 17.0565905217 + H 5.3679755765 12.9816053009 17.7414523884 + H 4.8229940357 13.4151455009 16.2609302715 + O 4.4309585535 13.9538152389 14.5916670806 + H 3.6114853908 13.7139532042 14.0420798228 + H 4.4895700324 14.9545825418 14.4610543076 + O 10.3737024794 0.2425413513 0.2439353491 + H 9.5891878086 -0.2142799072 0.6524338042 + H 10.1033876112 1.1888244858 0.2661691490 + O 1.2604756784 9.9726437624 2.7430150508 + H 0.4437837488 9.6932715575 2.3462354383 + H 1.7415166454 10.3324923790 1.9221783584 + O 10.7530929375 12.3166756155 5.5682671335 + H 11.0568136851 13.0556679020 6.1856194635 + H 10.8426703130 11.4814262241 6.0763723371 + O 0.4879235014 2.6692857175 6.8171930451 + H 0.5830955583 2.2486414115 7.7520952269 + H -0.1594066791 3.3830619872 6.9908291788 + O 13.0121867410 5.3167293990 16.9767308667 + H 13.3559787198 4.9495606444 17.8262393563 + H 12.0645288629 5.3593673546 17.2211435422 + O 16.5312505933 0.0228656479 14.3902784172 + H 16.0890152882 0.3834481539 13.5441832977 + H 16.4614584613 0.8250794287 14.9924591048 + O 17.6002898570 6.9323504700 16.5821424918 + H 18.1518408713 7.4320925124 15.8767683581 + H 17.8836741130 7.3613826810 17.4464862751 + O 2.0076423846 18.3508138131 11.2297221838 + H 2.5119831226 17.8821749116 11.9478717158 + H 1.6464807720 17.6654746380 10.5807732272 + O 0.4002141783 8.4925744692 15.0024271840 + H 1.1302076391 9.1253594901 15.3807548951 + H 0.6727652838 8.2776192423 14.0503161265 + O 18.8169169047 7.6939619635 5.8041546350 + H 18.3352615101 6.9814648456 6.2731063582 + H 19.4350257949 7.1334175435 5.2233185484 + O 11.1388542976 2.8250910930 7.8129188329 + H 11.5907093969 3.5283945734 7.3291411281 + H 10.2706261513 2.6412986170 7.3421307796 + O 11.7654213827 17.6969577184 12.4973598309 + H 11.0188506036 18.3030239416 12.5385785643 + H 11.5723878542 17.1025017938 13.2773701080 + O 8.1879480919 2.8136237693 11.1851807594 + H 7.8809833405 3.2005845484 11.9935418378 + H 8.6731343447 3.5478024195 10.8444945139 + O 18.7659760126 10.2974846538 6.2946728079 + H 19.0230524145 10.6266589256 7.1867994116 + H 18.7794023191 9.3405889928 6.1491296171 + O 17.2708476783 12.1908332957 8.5903116976 + H 18.2355421264 12.3692410554 8.4406480575 + H 16.9913139483 12.0191896559 7.6792313981 + O 14.5300240243 1.8762537055 6.1108078728 + H 15.1920762444 1.4941072237 5.4756577335 + H 14.3832713244 1.1782934733 6.7606459478 + O 17.0876605519 12.1932684051 17.9887884551 + H 16.1945572607 12.5411039199 17.9681384358 + H 17.1648001157 11.8152028222 17.1084909904 + O 12.7270434122 8.6156412236 1.5646877122 + H 12.9679075360 8.7955233330 2.5240596423 + H 12.0907069275 7.8471212423 1.5688257268 + O 18.9061189910 4.1856903688 9.0538706447 + H 19.1736722483 3.3145996523 9.4766790786 + H 18.4410278530 4.7147681801 9.7306753381 + O 4.5682445769 16.7085067014 16.6023946116 + H 4.5590183273 16.3690658437 17.4958526878 + H 3.7728621583 17.2862010243 16.5198784360 + O 6.7222336692 1.1138059058 1.0107034451 + H 6.9876923180 2.0524138054 0.9190725591 + H 6.1188240720 1.0424304989 0.2472998820 + O 7.4873154573 6.2944186606 1.4207124987 + H 6.8185459513 6.2940221193 2.1505222388 + H 8.2577943779 5.8150143825 1.8497300814 + O 6.0062113264 0.5728902757 11.7543908925 + H 6.2700095099 -0.2873280742 12.1322794169 + H 6.8258421192 0.8709326575 11.2494196222 + O 14.0843102842 14.2524148552 2.0574227080 + H 13.5389122000 15.0669901761 2.2150981888 + H 14.9920880574 14.4693343572 2.3155844815 + O 9.4031668626 4.8654939194 10.2291706003 + H 9.0337677597 5.1309199783 9.3343845411 + H 10.3586736822 4.8867793118 10.0144566387 + O 6.3522688465 6.7840335691 6.2488412893 + H 7.0453945146 6.2263436016 6.6327108660 + H 5.9990896886 7.3118403195 7.0212628317 + O 3.8279159458 0.1333834584 5.2408156018 + H 3.6027481283 1.0119083651 4.8631222100 + H 2.9603865827 -0.2620974518 5.4742714030 + O 3.5231684138 17.1812859193 13.3088591897 + H 3.5042032328 17.7722632713 14.0589590105 + H 4.4506721055 17.3074601981 12.9734327157 + O 12.1443156865 2.5770793073 10.2712120800 + H 11.8995162906 2.6014453781 9.3750781919 + H 11.3780859052 2.8428093060 10.8596065169 + O 18.8996329139 15.8381353129 13.0654504871 + H 18.9942581523 16.6927700093 13.5755819947 + H 18.3400345241 16.2604794221 12.4079711008 + O 6.6326469501 2.3630956215 9.1511849146 + H 7.1663525515 2.6361257565 9.9226382007 + H 5.6274079932 2.3452916939 9.2296384532 + O 13.8673461910 15.0650513674 16.7114052501 + H 13.7999607950 14.4044026553 17.4468835497 + H 13.7440158572 14.4283787763 15.9359995358 + O 10.8385565285 16.1793285215 4.3336826509 + H 10.0250214560 16.0218723660 4.8733090048 + H 10.6982978798 15.5127262001 3.5564936938 + O 10.3057987737 15.7166586123 9.6634105265 + H 10.5802641213 15.1532169527 8.8820320826 + H 11.0981746498 15.5656199456 10.2342861059 + O 0.7684041467 16.7353652111 9.3840497862 + H 0.5137145390 16.8833592501 8.4183815944 + H -0.1241223563 16.5898282497 9.8020682582 + O 16.1720280147 14.4641501767 5.3577830565 + H 16.3049772180 14.1964118048 4.4001089702 + H 16.2303077366 15.4487893950 5.2682636511 + O 0.3544008100 4.4643066460 12.0942143590 + H 1.1858453330 4.6832856823 11.6337632919 + H 0.1802208458 3.5225357478 12.2286092098 + O 6.8729001001 7.3787862021 17.9669866016 + H 6.9416977706 7.0613878501 18.9361565617 + H 7.4873618643 8.2002611113 17.8944419317 + O 6.2214746298 3.8650704179 0.5115175361 + H 6.7449325445 4.7095284484 0.3599412987 + H 5.6323267781 4.0849932868 1.3050387327 + O 15.6943388686 3.7989320898 7.8209594418 + H 15.2879222794 3.0402725781 7.3111789814 + H 15.3396750800 3.6557841241 8.6710182816 + O 11.6060526402 13.3567698245 11.3074606696 + H 11.7099821452 13.5266629765 12.2917022384 + H 12.4883529027 12.9948986258 11.1404926833 + O 17.9439429064 13.2324735242 12.5877436443 + H 17.6277743878 13.7791074774 11.8180639793 + H 18.4451117704 13.8804317494 13.1579314127 + O 13.6717943106 13.6082790582 6.0967859902 + H 13.4775122785 12.7987748976 5.5658348136 + H 14.6081680982 13.8354626809 6.0833930630 + O 6.0388377493 13.6657253034 4.2326162373 + H 5.8634504379 14.3843531466 4.8878522084 + H 6.6806956995 13.0759539481 4.7918835278 + O 2.4444124658 10.0283017386 10.4275241360 + H 2.9348016960 10.7640465758 10.7959199128 + H 2.8774972622 9.3173416368 10.9586167592 + O 2.5876328692 5.3829470508 10.8930816634 + H 3.3699132415 5.0850731781 11.3842607815 + H 2.7017732945 5.0863523039 9.9742745087 + O 1.7377548723 15.0945188140 17.3995971692 + H 2.6807936342 14.9096292307 17.2872072067 + H 1.7135672730 16.0591034576 17.4245413636 + O 17.8086232861 18.6854808627 3.2301385988 + H 18.5385997867 18.1118022021 3.1923460385 + H 17.5180105878 18.6584746530 2.2892048562 + O 12.9345731993 1.3724623125 1.7056549750 + H 13.5517728128 1.3081986653 0.9260236932 + H 12.0948808131 0.8521852720 1.4645935858 + O 13.1660636051 16.8276284698 0.9389826759 + H 12.5612595280 16.3745971170 0.2958316860 + H 13.9368244278 17.0947831647 0.3511841527 + O 17.3501676436 17.2773268342 10.9810984927 + H 16.4911255814 16.9116945402 11.3877089409 + H 17.0314695606 18.2027264963 10.7255094510 + O 4.4119484114 18.3527820337 7.9352176690 + H 4.3820094226 18.8440292650 7.1001938343 + H 4.2327390028 19.0635548553 8.5771271451 + O 11.9040570276 17.2749910438 6.8844743788 + H 11.9479124477 16.7857403847 6.0269260586 + H 10.9816187311 17.1142261441 7.1515968954 + O 8.5138465093 0.4217271949 9.0146539683 + H 7.7147376079 0.9448596094 9.2457786916 + H 8.4908063322 0.3645214927 8.0056378685 + O 13.8729169854 5.9231212375 8.2159354965 + H 14.5651722775 5.3650577175 7.8727587480 + H 14.0305099876 6.0845274346 9.1876183891 + O 19.0117661139 7.5168906008 0.2590716893 + H 18.6745175807 7.8931615459 1.1276869191 + H 19.1736928523 8.3686515294 -0.3250501555 + O 13.5838193272 0.1512099825 11.0041283946 + H 13.0684172886 1.0111511357 11.0616196437 + H 13.1153711702 -0.4090862311 11.6510179486 + O 1.7314495551 17.7400124591 16.7732772455 + H 1.2476656340 18.0295959602 15.9516212417 + H 1.8163663337 18.4861164813 17.3319302285 + O 3.9750581262 8.3972476565 12.1232799642 + H 4.6081142899 8.1360575547 11.4403126068 + H 4.5099389007 9.0685762142 12.5983523949 + O 3.9929967153 13.1525541940 2.1692803398 + H 4.2697648468 13.3741399252 3.0770175881 + H 4.2903528098 12.2126968501 2.1420863515 + O 15.9022433378 2.7130192696 12.9755310961 + H 15.4910446127 2.8760449072 12.0689567931 + H 16.0273028741 3.5738253983 13.4849626980 + O 0.2347541846 18.5222261688 14.2506407844 + H -0.7394938372 18.8706613771 14.2668556911 + H 0.5284163510 19.0420739676 13.4347645736 + O 2.3429454693 3.2776216323 17.7577660457 + H 2.1436795131 3.9506201618 18.4377426064 + H 1.6289600807 3.4177876693 17.1186547305 + O 14.9648564316 0.2186479696 3.7759032368 + H 14.1162037600 0.5010591591 3.3749190781 + H 15.3491159142 -0.0938199669 2.9165542439 + O 3.6654740807 2.4613404950 9.1618349915 + H 3.4976415983 2.4998345512 10.2251046171 + H 3.4514744316 3.3444614236 8.7235786249 + O 11.2456121724 0.2368886712 5.0038814623 + H 11.6859030191 -0.2875901471 4.1768503446 + H 11.6547070216 -0.2532047294 5.7581467666 + O 6.4635183913 2.6858073106 5.2921999335 + H 5.6661161309 3.2704645262 5.1022841966 + H 6.3098328213 1.8997801457 4.7511270860 + O 14.5100090815 10.6131124605 13.5709294529 + H 14.3232357749 11.0239406338 12.7171081948 + H 15.4967038324 10.4423482589 13.5653558250 + O 1.1882553861 18.4599478095 6.0765328721 + H 0.6939372601 19.1502898968 6.5045295960 + H 0.6422887525 17.7000722528 6.3695839655 + O 18.4902126808 1.8794696117 12.3591036895 + H 17.5646593821 2.1068387283 12.6181167617 + H 18.3441335309 1.8469207519 11.3999443390 + O 14.7304863688 3.3695555305 10.4370262765 + H 14.3971853664 4.1772463812 10.9460910404 + H 13.8666457339 2.9562141901 10.4753815400 + O 3.9414856993 12.0573720735 6.0202028193 + H 4.5485502953 12.4536957306 6.7183110352 + H 4.3097331907 12.4418509557 5.1770043620 + O 9.1654517288 16.7661729050 6.9562035615 + H 9.0386875482 17.7200310750 6.7182224431 + H 8.9390477997 16.6625308614 7.8865530151 + O 16.3306505658 14.3951816506 10.2328437414 + H 16.9825173454 13.8975653337 9.6650199967 + H 16.3045639848 15.3261953025 9.9046309127 + O 16.2038592963 0.8611145455 10.7721249001 + H 15.2701931742 0.6593470984 10.9494059295 + H 16.1982575859 1.5102721877 10.0406173018 + O 2.3219572541 14.2539895380 9.8331057049 + H 2.2571337054 14.4589205616 10.7696182817 + H 2.1714553236 15.1807926804 9.4645257532 + O 12.7358549391 3.5801530826 14.8021827453 + H 13.5157885081 3.9066189837 14.2651946748 + H 12.7796706884 4.1105637691 15.6250934029 + O 7.8142870359 4.3273022820 13.3517757638 + H 7.9509662273 5.3020905661 13.4688085271 + H 7.6017472467 4.0082429012 14.2613976904 + O 1.0736415924 1.6247192183 9.2645268557 + H 2.1371857222 1.7369911863 9.1552945742 + H 1.0249973633 1.0357410901 10.0343966805 + O 2.5229250374 4.8827132437 8.3011872805 + H 1.6060493395 4.8333317919 8.3257797460 + H 2.7645251521 5.6785427561 7.7692075252 + O 12.0708979700 13.4505654992 14.2475674316 + H 11.8298418229 12.6524695496 14.7357286227 + H 13.0236833150 13.2601977680 14.0935534609 + O 8.2890846285 9.3483702942 16.5538440758 + H 7.4618781794 9.7445985181 16.1904900668 + H 8.8521160013 10.1610415643 16.6234307404 + O 16.2894046297 10.4807319575 5.0234197138 + H 17.1269946522 10.6797567649 5.6225125585 + H 16.0906174351 9.5288136864 5.2378129000 + O 8.7830504295 14.1667989523 14.2720703953 + H 8.2478225547 14.9909962833 14.4678573766 + H 9.6914788944 14.5321840333 14.2064290696 + O 5.1778184159 14.5867844294 10.9471680060 + H 5.7417303203 13.8023658294 11.0723227074 + H 4.2976682739 14.2501358191 10.6222109572 + O 4.4550324777 0.3444374464 15.0424387547 + H 4.6137944515 0.6552095576 15.9701551136 + H 5.2286307254 0.7132215453 14.5455176722 + O 15.6586103043 16.3066499750 18.7032637589 + H 16.6275467778 16.4376574008 18.4209002437 + H 15.2353695942 15.8269029301 17.9483898171 + O 14.6923501442 5.4270656489 12.3112362498 + H 15.6524078286 5.6783795358 12.2895749849 + H 14.3263015318 6.3382873700 12.1899220283 + O 10.6232981600 3.1986653069 13.0518113556 + H 11.2504809380 3.5096738112 13.7526883554 + H 10.0298570315 4.0140863340 13.0292703470 + 632 + i = 52, time = 52.000, E = -3625.9900469298 + O 11.7159245428 10.9378791627 9.6986556350 + C 12.9865508702 10.2899663741 10.0112613372 + H 13.1574152197 10.4644639669 11.0763809101 + C 10.7519347249 10.0892478968 10.4083577401 + H 10.8908985385 10.2101611913 11.4884466973 + H 10.6513888835 8.3292926230 9.1667533889 + C 11.1587126326 8.7004148364 10.0717844937 + O 10.8569249920 7.7440181369 11.0875385384 + H 9.8420727319 7.5887390070 10.8887872362 + C 7.1872202913 10.3555847186 9.5298462603 + N 7.6446798174 11.6621917156 9.3120353536 + C 8.9323426217 11.6358817473 9.5992998388 + H 9.6472960719 12.4314707660 9.4182613297 + N 9.4029430115 10.3810941110 10.0141471517 + N 5.8477995996 8.4431641676 9.5333647142 + C 6.9514393143 7.6930621994 9.9312814591 + H 6.8356360887 6.6422219435 10.2245054081 + N 8.2193799447 8.1630700134 10.1771997124 + C 8.2825293564 9.5587954415 9.9680980130 + C 5.9532703250 9.6872996836 9.2750038445 + N 4.8595204366 10.3970311396 8.9026549362 + H 3.9321114350 9.9466218733 8.8081845145 + H 4.9801644259 11.3681559946 8.6759934599 + H 12.7973983558 8.5479255903 8.7407785325 + C 12.6893944335 8.8659404984 9.7499659559 + O 13.4990764755 7.9959732272 10.5720783949 + H 13.2787671296 8.0635528050 11.5435444186 + C 14.0741719010 10.8946166159 9.1734916713 + H 15.1207125830 10.5365496033 9.4086779679 + H 14.1657103414 11.9348093925 9.5569578213 + O 13.7838356567 10.7007032714 7.8193696534 + H 13.8473376507 11.6080920782 7.4975923436 + O 15.6191255453 16.5416769728 15.2213673857 + H 14.7749732097 16.4762616490 15.6998957505 + H 15.6601872429 17.4986740247 14.8807278787 + O 2.3818309845 14.6729141916 12.6380449094 + H 2.8020663560 15.4812397012 13.0463091167 + H 1.4670590135 14.9028447121 12.7683350975 + O 9.2805571179 4.6516689241 3.1020498798 + H 9.7621224425 3.8361232496 3.2679126007 + H 9.0592336318 4.9634032761 4.0127263599 + O 15.3985320469 13.8413846269 14.6210033926 + H 15.8349611873 13.6333909315 15.4534953659 + H 15.5654559850 14.8442478973 14.5418174332 + O 0.7534120119 12.0330013846 4.6004827756 + H 0.3389987915 11.4608069500 5.2752762634 + H 0.7196842068 11.4825256720 3.7946141315 + O 0.8201062730 5.4657397758 4.4461123513 + H -0.0725387824 5.0423040835 4.4676137996 + H 1.3216591289 4.9395992943 3.7446227995 + O 6.7761039329 16.4614899691 14.9237154099 + H 6.5372896886 16.6359602190 13.9891522340 + H 6.0599796564 16.7174824724 15.5476906247 + O 17.9887364525 4.3527916420 17.8988227911 + H 17.4201592250 4.8277280395 18.5518951330 + H 18.3865099712 5.0816930722 17.3913309084 + O 1.8274266960 5.3555733045 0.2247320925 + H 1.1321448122 6.0820993686 0.1858261492 + H 2.4047520572 5.6811362906 0.8911082920 + O 17.2549211492 6.3295750366 12.1560769550 + H 17.1941763746 6.8408144517 12.9794636838 + H 17.9741464875 5.6045990843 12.2945089671 + O 11.2096072245 7.2291160732 4.8029880817 + H 11.4438503774 6.4726492717 4.2483175961 + H 11.7115501630 8.0333439978 4.4890704295 + O 3.0544269202 9.7157228172 0.5217647355 + H 3.4590990164 9.0625744222 -0.1257749982 + H 2.9084391352 10.4788084944 -0.0671768452 + O 18.7986875734 1.9670885810 1.0903162601 + H 18.1508828531 2.4664628250 1.6396802088 + H 19.1489392827 2.6621995087 0.4486912056 + O 14.1477893219 18.6416339573 8.0359540682 + H 14.1655790378 18.4482262286 8.9775304296 + H 13.2580995202 18.2240582097 7.7190013514 + O 8.6939353303 15.3815838465 17.8046060349 + H 8.5441331861 15.4768709727 16.8579449637 + H 8.5703852716 16.2771719116 18.2453363958 + O 14.5972282093 13.4346983458 12.1032087698 + H 15.4058207767 13.4002993133 11.5211444749 + H 14.9185862006 13.1339845740 13.0254741743 + O 14.3695607146 5.4321319252 3.6297123100 + H 13.8338606309 5.0165289137 4.3441729764 + H 13.8173845767 5.3507893668 2.8604253986 + O 4.7054045864 15.6094456638 0.2960418518 + H 4.7686028860 14.6552637435 0.6119906892 + H 4.8162131992 16.1593864359 1.1167986705 + O 5.7406811416 10.4449248469 16.1315635600 + H 4.9279690205 9.9705493898 16.2468837539 + H 5.4479889105 11.3909626401 16.3777637643 + O 9.8670591159 14.3168777696 2.2077648390 + H 10.5971215958 14.4767482708 1.4589126072 + H 9.9508560808 13.3598053358 2.3723528174 + O 4.3031218152 7.8715835641 18.0052534947 + H 5.4237111103 7.6146485035 18.0399295458 + H 3.8413287313 7.0487036622 18.2487755294 + O 18.3939800620 14.8912644148 0.5430776710 + H 18.4042899584 13.8934220700 0.3471211430 + H 19.2830261843 15.0028111495 1.0265889773 + O 11.3810969850 9.6373900249 6.9103072964 + H 11.9737490583 9.4787776650 6.1718752499 + H 12.0125917556 9.9923107947 7.5775478837 + O 7.6149155913 3.1236161412 15.8353543344 + H 7.7531168604 2.1134388292 15.7371961501 + H 6.6695256723 3.0890066482 16.2353835221 + O 5.9514401007 16.7174409060 12.1929175209 + H 5.4516414957 15.9509901676 11.7535498949 + H 6.7362110901 16.9228850933 11.5838333786 + O 2.1003535463 3.5315359835 2.6921137273 + H 1.8768669874 3.8148554413 1.7241827275 + H 1.9193883624 2.5183604796 2.6139555661 + O 6.1705263152 15.9104062704 5.6883372745 + H 6.0547843091 15.7958114933 6.6750939760 + H 7.0224766560 16.4640356885 5.6863498811 + O 1.8160217412 0.8215682229 2.2923688952 + H 1.5016443436 -0.0984240082 2.7085360457 + H 0.9854767410 0.9257519030 1.7480862139 + O 16.1887855751 11.4621010668 2.3354426067 + H 15.7494099989 11.2214990030 3.2113044398 + H 15.4611404877 11.3624652565 1.6569664444 + O 11.7727885664 13.8740634348 8.0602870920 + H 12.1556309039 13.6822686924 8.9112564016 + H 12.5745166377 14.0383305045 7.4111641208 + O 13.1948410468 9.3824936955 4.5935675038 + H 13.4097689146 10.3153486064 4.2741500400 + H 14.0515607948 9.0166188682 4.9995139042 + O 14.7059482983 16.1953312602 11.7708513186 + H 13.8299768356 16.3608670234 11.4140508564 + H 14.6558973435 15.2225900882 12.0280971614 + O 8.1116823735 17.4225757169 0.5464929285 + H 7.3522352249 17.9835952556 0.2015823793 + H 7.7298557328 16.7560296726 1.2570750070 + O 9.8935586441 7.2252528645 16.0252372016 + H 9.5601770826 6.5268536338 16.6539496128 + H 9.3447243773 7.9750739423 16.1380190101 + O 5.7182289185 13.0832034676 7.7378655474 + H 5.5400613540 13.8451224816 8.2694034823 + H 6.5623417500 12.7672584242 8.0309474301 + O 16.5507642790 5.3679148495 0.8920287374 + H 16.7925166670 5.1794648975 1.8854601811 + H 16.5706634923 6.3211100674 0.6504116161 + O 6.5201773161 12.7841770991 13.2985848967 + H 7.3873533292 13.1026935625 13.6155829111 + H 5.8770257957 13.4114276967 13.7547132057 + O 15.4712357597 7.8125436591 5.0425288489 + H 15.9312409167 7.1883335669 5.7218405184 + H 14.9157195230 7.2097040976 4.4442679108 + O 5.1061412429 10.4496277843 2.0623391070 + H 5.2917434360 9.7352190301 2.7319446086 + H 4.4047879388 10.1090663201 1.3933714712 + O 4.9779246317 17.1057724214 3.4265685780 + H 5.1219171525 16.5973249262 4.2800572294 + H 4.3212328271 17.8249350405 3.6169454873 + O 1.0291620959 16.8455954913 3.2679467189 + H 0.7749331076 16.1536457861 3.9145875643 + H 1.6079684523 16.2890248986 2.6419947738 + O 17.1220900555 10.0919748629 15.9653627906 + H 17.4259633559 10.1864534347 15.0490471596 + H 16.5107048326 9.3369594126 15.8718527313 + O 18.1333964822 7.6670517106 2.8182737412 + H 18.1422140270 8.3548280527 3.4924230729 + H 18.6774186178 6.9536559735 3.3532579755 + O 13.5613109984 13.1806099687 18.6049886690 + H 13.9092994297 13.3329191074 19.5147774061 + H 13.6316881160 12.2513069054 18.3104623194 + O 5.3869713366 16.1213594419 8.5015917218 + H 5.6385337756 15.9244443602 9.4592390374 + H 5.0532658810 16.9922970457 8.3780283001 + O 11.0886253420 5.9122558258 13.8960626444 + H 10.6138647667 6.5628813655 14.5055489409 + H 10.9911704158 6.2469845391 12.9725457006 + O 8.8529559891 0.2290500955 6.1297003129 + H 8.2102096418 -0.1204870433 5.4170393553 + H 9.6804270405 0.4131446552 5.6253578985 + O 5.6635811618 10.1360396235 13.1611743298 + H 5.7810364193 10.3284773240 14.1350047418 + H 5.8517418557 11.0610488413 12.8325201105 + O 11.8709461692 18.2715564740 2.8769690701 + H 11.2094546276 17.5527958995 3.1434936416 + H 12.5519389000 17.6935915017 2.3670115200 + O 11.1574834134 15.2036013910 18.8441260061 + H 11.7742358071 14.4971306119 18.5095271753 + H 10.2879167562 15.2153777218 18.3071173861 + O 7.4632904740 15.0668356635 2.1511214428 + H 8.4499750636 14.8007662098 2.1388251729 + H 7.0319442069 14.6915250067 2.9892951553 + O 15.9903954410 7.6356911118 9.4189683130 + H 15.1890513294 7.6482792846 10.0584837380 + H 16.6822182064 8.0579956982 9.9937224954 + O 7.3685362006 12.2111787334 2.0272059490 + H 6.8444703922 12.9629862153 2.3405835574 + H 6.9242762680 11.3855302342 2.4015288913 + O 1.0348557094 12.1485260700 8.5031121807 + H 1.5097476293 12.6960177046 9.1799370570 + H 1.0400346644 11.2630695537 8.8964010190 + O 3.5064308936 1.9502312523 11.5179074418 + H 4.3718417291 1.4248015777 11.7152285220 + H 2.8311935755 1.2273699098 11.5238595093 + O 3.0545534792 9.7520804685 15.8158259592 + H 2.7180581197 10.6615041578 15.9804011876 + H 2.7203551383 9.2108286116 16.5730194643 + O 12.7518778185 11.8854097245 3.5447616420 + H 11.9319333634 12.1040774920 4.0067645174 + H 13.1384586599 12.8014165119 3.2059629962 + O 16.9301089807 4.9641817319 3.5863961544 + H 17.1839372553 4.0102609572 3.7523286244 + H 15.9372219389 5.0410735845 3.5373848726 + O 5.3058368508 2.6744763919 17.4181776026 + H 5.6134961396 3.1674048708 18.2420606244 + H 4.3189412668 2.5362829401 17.5799262740 + O 4.6967684537 4.4150706254 3.1183961451 + H 4.6014584295 5.1719080380 3.7329079228 + H 3.8278309918 3.9302396185 3.2058688888 + O 11.6927620292 6.0649772896 1.8911502190 + H 11.8666290289 5.3633897244 1.1711669008 + H 10.8496038498 5.7175588531 2.2638940464 + O 12.6224846570 8.0467425105 15.7020555938 + H 11.7206323018 7.8094523436 15.9507154158 + H 13.0872014984 7.3580179942 16.1449658896 + O 2.1121028214 12.0513579729 17.1702111490 + H 1.5708920119 12.8383737082 17.3639987399 + H 3.0603475024 12.2727661366 17.2889285007 + O 6.1777636652 9.3529683329 4.4151038292 + H 5.5050922302 9.9986769172 4.6155139596 + H 5.6121633668 8.5055865712 4.5900307744 + O 12.5846159754 1.7540136041 16.7030819937 + H 12.5663547086 2.2861065789 15.8306277726 + H 11.7150494277 1.3797600644 16.8744870424 + O 15.8786147799 18.6943558954 1.0616898651 + H 15.5004669404 17.8071736808 0.8777920381 + H 15.4685614854 19.3398153801 0.5019767364 + O 7.6315337377 12.1100449740 5.5714876524 + H 8.5687661664 12.2107042523 5.3043203549 + H 7.5918271839 11.0808254380 5.6468279420 + O 9.4023520574 4.8582707805 17.6102307438 + H 9.7823348863 4.4145924125 18.4266645088 + H 8.8645334980 4.1736520815 17.0704293403 + O 11.2454339616 2.7998393814 3.9697189895 + H 11.4763193424 1.8477612735 4.1651893633 + H 12.0073972098 3.3941122471 4.2364670459 + O 18.6469877962 16.3946586432 6.8169558471 + H 17.6818387550 16.4160627592 6.6286664235 + H 19.0814514313 15.6363887198 6.3863871473 + O 14.6694005750 1.6709870927 18.3813359217 + H 15.2774385639 2.0043069995 17.7029662950 + H 13.8985724933 1.6194930791 17.7606315606 + O 16.3355017189 17.4263918853 5.7646663297 + H 15.4010689440 17.6931052437 5.7705279273 + H 16.6081301780 17.7339252222 4.8389475517 + O 7.9398951718 17.2165511384 10.5237903446 + H 8.1842363457 18.0016223955 9.9810661247 + H 8.6576492786 16.5106407119 10.4729875122 + O 18.0129479270 9.2618830103 10.8286473045 + H 18.9603770301 9.0957667181 10.9551393474 + H 18.0077269659 9.9671820562 10.0821232386 + O 13.9786096505 4.4590892803 0.4600488013 + H 14.8501406453 4.8173089647 0.7590636767 + H 14.2172480312 3.5400892049 0.3012096971 + O 3.1827720355 9.5882439272 5.0103187216 + H 3.4818834842 10.4846329981 5.3589932502 + H 2.5180220936 9.7855917266 4.3062217566 + O 8.3104235497 3.1175690794 7.2153821505 + H 7.6185154463 2.8331827683 7.9086393368 + H 7.8247690862 2.6800820102 6.4220433539 + O 11.2028037254 3.1960244404 0.5871469875 + H 11.7973240927 2.9767066604 1.4064677092 + H 11.9257073494 3.0786501662 -0.0912206671 + O 3.0271453498 7.9088834751 7.0352132505 + H 2.0796559155 8.0023822552 6.8862094186 + H 3.3277618364 8.3588049815 6.2783039597 + O 7.3065588258 18.6077108192 4.0467548924 + H 7.7265437615 18.8802966646 3.2047927473 + H 6.4447566640 18.3994272871 3.7315877986 + O 14.1215466721 10.6970082825 0.2486006668 + H 14.6702828275 10.0028459051 -0.1842482774 + H 13.4051955031 10.0571479126 0.6631722789 + O 1.1049429957 7.5621280210 12.4820070668 + H 1.1724821265 6.5896335425 12.5422605108 + H 2.1296392089 7.7274029829 12.5091481497 + O 11.7759343215 11.6143924647 16.2067198688 + H 11.9314118813 10.6601487205 16.0925950734 + H 10.9236072691 11.7219010733 16.7450912293 + O 8.3392568014 5.6395736066 7.4686262763 + H 8.3323386742 4.5187726150 7.2290437929 + H 9.2438545977 5.9805177614 7.3479764512 + O 7.7651644778 0.3186668514 14.5088307829 + H 8.1918934167 0.5599406451 13.6525791790 + H 8.0022364158 -0.6411811220 14.5895993699 + O 12.9024488099 4.3317574433 5.5692399894 + H 12.4148348944 4.8824311244 6.2213664546 + H 13.3201417920 3.5645006486 6.0607007594 + O 4.0039837425 6.4164976616 4.9408155165 + H 4.7614106551 6.3716471883 5.5410045957 + H 3.2633657294 6.7068301975 5.5051649220 + O 17.7973375251 2.2747969944 4.2758304557 + H 18.3334248898 2.2411918750 5.1260174652 + H 18.2022910238 1.4309534866 3.7959036085 + O 16.9730631533 6.2072035990 7.1773334261 + H 16.7512798432 5.2395131064 7.3430845594 + H 16.5068736416 6.7098843808 7.9079040067 + O 16.6391483386 14.4489885068 2.5544430023 + H 16.9465828160 13.5158318914 2.4719046577 + H 17.1744123418 14.8803709779 1.9161972575 + O 13.5834094742 7.9904517970 13.0910786102 + H 13.8174098682 8.8761940907 13.4464551187 + H 12.8698299412 7.7668772388 13.7063505572 + O 2.0481561116 14.8782579201 1.4218746219 + H 2.7057695340 15.1106479921 0.7263844001 + H 2.5006548618 14.1509243012 1.9558038217 + O 16.4475897499 2.4643969683 16.5541121527 + H 17.2799249132 2.7836770570 16.9207103263 + H 16.3000390258 3.0865839475 15.8010331026 + O 17.1623844637 10.6987735979 13.2649953953 + H 17.6272413685 10.2022985266 12.5394736064 + H 17.4429803884 11.5820578515 12.9957132373 + O 9.8377613756 0.5567694643 12.1807644519 + H 10.0220890146 1.5049090752 12.5124112291 + H 9.5349386821 0.7406465481 11.2521602240 + O 2.5360715133 6.8244284579 2.4116190018 + H 2.9145248467 6.9844796820 3.3159849149 + H 1.8259366285 7.5095140423 2.3417882088 + O 8.3767768808 9.5091983022 6.4920593108 + H 7.9079408395 8.8374363336 5.9366015094 + H 9.3094013794 9.1246923972 6.6578042072 + O 2.9265825791 15.2949028539 7.0837290540 + H 3.6141784323 15.0580608719 7.7637959908 + H 3.0908102919 16.2670814042 7.0484679740 + O 15.6968841068 8.1275683980 0.7401005152 + H 14.7471844499 8.2816854742 1.0809706697 + H 16.3567528626 8.7095953405 1.2148273412 + O 3.0872334059 3.3153077300 5.4546503501 + H 2.2715132307 3.1168876619 6.0426257924 + H 2.8652999187 4.2338093750 5.2122662059 + O 6.9960976235 13.0358335843 18.4875091351 + H 7.3504777008 13.9662419575 18.4708911456 + H 7.1121315775 12.7882851377 19.3865338442 + O 2.6928000554 0.5305817732 18.3130749154 + H 2.6611832523 0.6580384245 19.2958048833 + H 2.4948085464 1.4680685773 18.0443956149 + O 15.6942724684 5.0797929220 15.2786713155 + H 16.3515352312 5.7587558050 15.6524614107 + H 14.8467325023 5.5560110250 15.3646335304 + O 0.4433791514 9.9181004465 17.6124763166 + H -0.4179308883 10.0157483731 17.1243655168 + H 0.9752499081 10.7179479727 17.3183216233 + O 11.2486490479 6.1304254357 7.2729047099 + H 11.9442758399 6.2580822523 7.9427327106 + H 11.3285328680 6.9021095327 6.6348070817 + O 11.1182502200 15.8003228010 14.7141494929 + H 11.5279945125 14.9821553654 14.4926985043 + H 11.5153516613 15.8308494315 15.5971985018 + O 0.9269058073 14.6756164424 5.1797594913 + H 1.0243528538 13.7624385218 4.8556178811 + H 1.7790515734 14.7782493447 5.6725776259 + O 9.1691979132 12.0790751319 16.6286931420 + H 9.0840309126 12.7147371695 15.8483073396 + H 8.3869530990 12.3253521659 17.2411201147 + O 18.0108978521 9.9399393692 1.3774478878 + H 18.3423254153 10.2393326223 0.4531808219 + H 17.3983510122 10.6670645718 1.7487667285 + O 4.7014843887 12.8144138567 17.0541828229 + H 5.3644374023 12.9586739866 17.7421655411 + H 4.8065184428 13.3928975593 16.2661825852 + O 4.4288552464 13.9521979778 14.5898893648 + H 3.5770004762 13.6945733363 14.0682902356 + H 4.4735002678 14.9508821833 14.4492848749 + O 10.3763378191 0.2465045382 0.2381182444 + H 9.5951661424 -0.2075663825 0.6403827968 + H 10.1141230992 1.1816032897 0.2565537984 + O 1.2532785701 9.9798284704 2.7400303727 + H 0.4302745984 9.6884491292 2.3614425331 + H 1.7125966617 10.3499827273 1.9074277102 + O 10.7565799256 12.3200910015 5.5720244502 + H 11.0609582605 13.0652751986 6.1850426026 + H 10.8255954218 11.4487536465 6.0910770383 + O 0.4885046141 2.6647314186 6.8166030784 + H 0.5657818989 2.2513919681 7.7464725701 + H -0.1426723733 3.3780300322 7.0090667980 + O 13.0164922391 5.3199692175 16.9763577627 + H 13.3696263047 4.9527455893 17.8093339059 + H 12.0750880442 5.3180447519 17.1948426289 + O 16.5304753190 0.0307835497 14.3927918385 + H 16.0760838098 0.3726156156 13.5414444833 + H 16.4561024236 0.8305022047 14.9987747673 + O 17.5989542468 6.9372359484 16.5805109022 + H 18.1521622983 7.4278320800 15.8567394825 + H 17.9096163521 7.3525725050 17.4377932851 + O 2.0107223371 18.3504126786 11.2288193383 + H 2.4839580605 17.8664291432 11.9606921444 + H 1.6489242284 17.6571105671 10.5548856346 + O 0.3920305167 8.4838974092 14.9969167162 + H 1.1109791093 9.1301195497 15.3668365498 + H 0.6788583762 8.2639455863 14.0430723242 + O 18.8167117952 7.6966477410 5.8052631332 + H 18.3572890640 6.9635455770 6.2752391661 + H 19.4277756418 7.1370472560 5.2197589552 + O 11.1342945582 2.8216574076 7.8130303542 + H 11.6080752434 3.5188664267 7.3412689893 + H 10.2662534126 2.6334974452 7.3238645349 + O 11.7660253609 17.6966135864 12.5003834582 + H 10.9962860995 18.2680198573 12.5311221927 + H 11.5644516223 17.0778991893 13.2759103542 + O 8.1876897971 2.8106936955 11.1786917978 + H 7.8629049673 3.2060900404 12.0032420952 + H 8.6619582642 3.5455377998 10.8143156858 + O 18.7647743617 10.2934010371 6.2938274097 + H 19.0056284710 10.6230436178 7.1672243902 + H 18.8134461736 9.3530123853 6.1709021139 + O 17.2710252049 12.1954502147 8.5925421917 + H 18.2534673408 12.3975236497 8.4189264605 + H 16.9700070560 12.0426407811 7.6817290414 + O 14.5297538723 1.8794197086 6.1080015970 + H 15.2338147240 1.4954115929 5.4812131033 + H 14.3713006377 1.1791907846 6.7891793711 + O 17.0838269560 12.1972975240 17.9949831679 + H 16.1793260054 12.5500034318 17.9515024754 + H 17.1565834723 11.8091151951 17.0858166897 + O 12.7274037842 8.6218440844 1.5622598783 + H 12.9632682111 8.8083372919 2.5403754496 + H 12.1075334992 7.8174373169 1.5508501631 + O 18.9069889603 4.1829653669 9.0510937628 + H 19.1745768293 3.2980535555 9.4715973632 + H 18.4269665259 4.7082041822 9.7241798961 + O 4.5665311818 16.7137812263 16.5966508340 + H 4.5676237188 16.3686832852 17.5289068815 + H 3.7773477740 17.3045785377 16.5231616806 + O 6.7185190715 1.1055149944 1.0081770246 + H 7.0080289979 2.0712524629 0.9448196079 + H 6.1337156596 1.0495139986 0.2406529899 + O 7.4808512768 6.2952983934 1.4171088714 + H 6.8389007882 6.2847444440 2.1465065795 + H 8.2594978272 5.8406043629 1.8386488251 + O 6.0117086818 0.5732244951 11.7541179278 + H 6.2789477850 -0.2844717363 12.1468404448 + H 6.8097226167 0.8838639372 11.2475840771 + O 14.0855413523 14.2510103653 2.0524697292 + H 13.5859326951 15.0722834244 2.1937162058 + H 15.0243194308 14.4580210068 2.3165423286 + O 9.4027796441 4.8697735967 10.2350512308 + H 9.0366181352 5.1435956828 9.3311702886 + H 10.3585235166 4.8913969758 10.0325760905 + O 6.3502457043 6.7767819974 6.2610225494 + H 7.0621824522 6.2397757529 6.6615982597 + H 5.9920132460 7.3360936325 6.9973260393 + O 3.8336706261 0.1322393569 5.2321928690 + H 3.6348368311 1.0042626232 4.8534665802 + H 2.9455964206 -0.2500199487 5.4984313150 + O 3.5246096631 17.1850159967 13.3067886714 + H 3.4875903930 17.7857139077 14.0978804579 + H 4.4507766364 17.2992636507 12.9605839471 + O 12.1400009430 2.5708988767 10.2701657367 + H 11.9093845554 2.6338447859 9.3457714997 + H 11.3560993782 2.8177002934 10.8412833752 + O 18.8977823674 15.8408377445 13.0575844009 + H 18.9913453489 16.7231364047 13.5792361970 + H 18.3474988267 16.2701257876 12.3793547824 + O 6.6354124879 2.3614477352 9.1479305803 + H 7.1446875015 2.6182508743 9.9337106001 + H 5.6248410739 2.3207158365 9.2411510729 + O 13.8725172648 15.0624475772 16.7106125199 + H 13.8146225187 14.4172411775 17.4216755662 + H 13.7561634637 14.4235409720 15.9526846002 + O 10.8357254946 16.1800481826 4.3372095415 + H 10.0419652885 16.0290537157 4.9075133307 + H 10.7178939921 15.4981071605 3.5517305386 + O 10.3082729227 15.7159427996 9.6701184433 + H 10.5735617263 15.1310743459 8.8737256014 + H 11.0969228776 15.5893030681 10.2354203841 + O 0.7666990139 16.7383150484 9.3885366213 + H 0.5192211044 16.8712666488 8.3922908195 + H -0.1346123631 16.6007169034 9.7821973167 + O 16.1702535095 14.4601225019 5.3560303903 + H 16.3044561303 14.1941282493 4.3831066714 + H 16.1915262171 15.4383427048 5.2628402553 + O 0.3469124549 4.4706915377 12.0964764518 + H 1.1883116245 4.6916190370 11.6399764076 + H 0.1910051799 3.4907219834 12.2284477389 + O 6.8773226721 7.3857348782 17.9689096762 + H 6.9678868680 7.0467609911 18.9276346384 + H 7.5263095993 8.1888133916 17.8626827045 + O 6.2167162028 3.8656340726 0.5114645597 + H 6.7373590077 4.7298502111 0.3536639027 + H 5.6481816376 4.0983730317 1.3195735804 + O 15.6961234075 3.8002914257 7.8175556351 + H 15.2837347474 3.0573708871 7.2789945503 + H 15.3296741424 3.6610167350 8.6753060701 + O 11.6037756314 13.3524314638 11.3101663210 + H 11.6999126170 13.5090475670 12.2651447611 + H 12.4936974091 13.0189895915 11.1307333420 + O 17.9454121519 13.2261754130 12.5855958507 + H 17.6816153082 13.7652509170 11.8113856401 + H 18.4326592719 13.8634413876 13.1668207691 + O 13.6712350907 13.6096652128 6.0960226896 + H 13.4723666931 12.7909646495 5.5714326986 + H 14.6229004071 13.8412143417 6.0836887926 + O 6.0379819370 13.6692306061 4.2305741854 + H 5.8585705656 14.3925188586 4.8933365765 + H 6.6537881405 13.0980407036 4.7697535616 + O 2.4433983706 10.0336675791 10.4225389247 + H 2.9736932699 10.7373429777 10.8216498543 + H 2.8879372518 9.2901615666 10.9506434105 + O 2.5971138205 5.3814258434 10.8934488863 + H 3.4110263886 5.0994776952 11.3393256289 + H 2.6933814386 5.0852724928 9.9478668540 + O 1.7395533069 15.0917277595 17.3958296089 + H 2.6825690215 14.9340457985 17.2802639994 + H 1.7045769205 16.0878201356 17.4132171226 + O 17.8088575642 18.6921850261 3.2277757704 + H 18.5393573869 18.0884567449 3.1991815854 + H 17.5028689243 18.6605815601 2.3066127166 + O 12.9338717546 1.3750048068 1.7059651310 + H 13.5291502283 1.3284033786 0.9220438543 + H 12.1058044088 0.8272558428 1.4789484817 + O 13.1645356942 16.8288660414 0.9382706250 + H 12.5576886093 16.3693933963 0.2737281471 + H 13.9409441473 17.0824197222 0.3425885375 + O 17.3431744034 17.2806046268 10.9690864150 + H 16.4755428535 16.8934802775 11.3681319640 + H 17.0171866821 18.1919260548 10.7023333127 + O 4.4080346772 18.3446728821 7.9378998204 + H 4.4027581323 18.8477531766 7.0859585594 + H 4.2432978813 19.0650249151 8.5554709640 + O 11.9003029249 17.2745586095 6.8939247880 + H 11.9405865363 16.7837190291 6.0392076084 + H 10.9664725158 17.1028431923 7.1754938926 + O 8.5124994469 0.4177898253 9.0208164206 + H 7.7154027437 0.9364160983 9.2767881064 + H 8.5061891296 0.3607349986 8.0034514593 + O 13.8731943046 5.9171713825 8.2223314722 + H 14.5806916210 5.3536121958 7.8510013661 + H 14.0211551255 6.0692371468 9.1845165931 + O 19.0176041655 7.5094762939 0.2521804081 + H 18.6538619140 7.9035725552 1.1242668834 + H 19.1664609418 8.3986783104 -0.2900112581 + O 13.5819520007 0.1515772400 10.9964214972 + H 13.0632466380 0.9908631480 11.0525296342 + H 13.1073206443 -0.4354662518 11.6280336189 + O 1.7396439654 17.7402751978 16.7796370482 + H 1.2413866289 18.0345291233 15.9594625929 + H 1.8150876503 18.4789798747 17.3282340834 + O 3.9838019429 8.4013743988 12.1268397526 + H 4.6013048350 8.1610050357 11.4371717502 + H 4.4661772091 9.0686217970 12.5994679223 + O 3.9968194001 13.1507400636 2.1675477740 + H 4.2780477352 13.3854826808 3.0949309150 + H 4.2846241857 12.1813390532 2.1274500495 + O 15.9068288986 2.7146840792 12.9816600502 + H 15.4766422331 2.9103142692 12.1126230992 + H 16.0466650867 3.5507569031 13.5027810515 + O 0.2347898982 18.5232434916 14.2502036664 + H -0.7563773458 18.8660489728 14.2695738055 + H 0.5005473842 19.0200623059 13.4249356685 + O 2.3441537244 3.2774106216 17.7562606351 + H 2.1644895212 3.9437655671 18.4174642323 + H 1.6309127893 3.4108766161 17.1195210800 + O 14.9647635763 0.2179247648 3.7793107559 + H 14.1277214495 0.4826751193 3.3804418370 + H 15.3830919698 -0.0943474910 2.9204127543 + O 3.6628118118 2.4651930314 9.1583574427 + H 3.5138565416 2.5008176755 10.2132956755 + H 3.4237679624 3.3485255076 8.7411859179 + O 11.2441078396 0.2327884371 5.0010000370 + H 11.6975990089 -0.2514387313 4.1981748626 + H 11.6405822326 -0.2582460152 5.7652362079 + O 6.4702128416 2.6887207728 5.2940078812 + H 5.6876683732 3.2793864096 5.1011876132 + H 6.3154043998 1.8910812981 4.7677165783 + O 14.5104484861 10.6159036992 13.5732833522 + H 14.3168363901 11.0306484691 12.7302676623 + H 15.5068804560 10.4330737559 13.5645952276 + O 1.1945476503 18.4711429313 6.0832158184 + H 0.7083463359 19.1584133964 6.5182918289 + H 0.6608330219 17.6905813463 6.3661246320 + O 18.4904966442 1.8885564944 12.3607818847 + H 17.5523811293 2.1003163982 12.6376011468 + H 18.3551918921 1.8489589879 11.3992907328 + O 14.7388969885 3.3774315493 10.4335742984 + H 14.3890164283 4.1741764576 10.9537074965 + H 13.8529672313 2.9634682749 10.4365240651 + O 3.9459238489 12.0569933339 6.0198777893 + H 4.5585484162 12.4521203421 6.7184963253 + H 4.3295562237 12.4346685623 5.1965494553 + O 9.1720242507 16.7646145959 6.9563152083 + H 9.0430787816 17.7175254612 6.7074398233 + H 8.9408273250 16.6514779626 7.8787305302 + O 16.3325938534 14.3975279440 10.2275778102 + H 16.9798980150 13.8884221732 9.6457811317 + H 16.2861918465 15.3252926322 9.9137560316 + O 16.2041815315 0.8579984406 10.7699394024 + H 15.2681254194 0.6429503926 10.9848363895 + H 16.1823783509 1.4796789707 10.0376437809 + O 2.3257012418 14.2566547886 9.8295089802 + H 2.2424367297 14.4406008385 10.7473863944 + H 2.1440099875 15.1871691556 9.4689268337 + O 12.7347031054 3.5797451964 14.8043688578 + H 13.5143499979 3.8757017621 14.2596282732 + H 12.8020579769 4.1208502495 15.6348948201 + O 7.8184469519 4.3193183315 13.3455359424 + H 7.9261171793 5.2834147001 13.4508753568 + H 7.6269765530 4.0247076638 14.2959186824 + O 1.0754771397 1.6156815293 9.2564103098 + H 2.1718726062 1.7453894141 9.1659038627 + H 1.0069585172 1.0397960619 10.0182408772 + O 2.5244421014 4.8836646182 8.3032481661 + H 1.5949613639 4.8248337654 8.3097852764 + H 2.7615030157 5.6699337803 7.7612384041 + O 12.0770860457 13.4478842271 14.2462262775 + H 11.8051542109 12.6607725890 14.7469261455 + H 13.0128430744 13.2285317971 14.1107945875 + O 8.2940796827 9.3460167910 16.5584225731 + H 7.4679333277 9.7586306313 16.1941433662 + H 8.8560176908 10.1496061906 16.6298519335 + O 16.2922528369 10.4793459250 5.0229064372 + H 17.1272164729 10.6561986238 5.6240158339 + H 16.0783827062 9.5437659508 5.2202873609 + O 8.7778264828 14.1640692717 14.2730919516 + H 8.2621028492 14.9937440835 14.4948322282 + H 9.6972305235 14.5111388073 14.2015824728 + O 5.1781428327 14.5909571802 10.9459375869 + H 5.7244472567 13.7980721665 11.0901514131 + H 4.2860951660 14.2455436248 10.6188098663 + O 4.4546687781 0.3446498443 15.0481026258 + H 4.6012635286 0.6480798348 15.9671996676 + H 5.2221989761 0.7510646315 14.5723624193 + O 15.6641856446 16.3113287777 18.6959708742 + H 16.5988539207 16.4603339338 18.4166122131 + H 15.2458592676 15.8395698712 17.9648746567 + O 14.6961397681 5.4285006685 12.3044958281 + H 15.6579746473 5.6752263430 12.3007188623 + H 14.3327174847 6.3561406771 12.1764678381 + O 10.6296343598 3.2030520795 13.0460406275 + H 11.2674446199 3.5218529969 13.7306308190 + H 10.0085112657 3.9999420205 13.0463167309 + 632 + i = 53, time = 53.000, E = -3626.0099455466 + O 11.7148611257 10.9417694229 9.6913424438 + C 12.9812046951 10.2902106784 10.0094923981 + H 13.1524423653 10.4458871265 11.0587624969 + C 10.7575174673 10.0812201781 10.4043853596 + H 10.8731552421 10.2079691446 11.4963483221 + H 10.6453470411 8.3486369818 9.1504935414 + C 11.1579846013 8.7087012014 10.0695195143 + O 10.8525758985 7.7457942395 11.0885227083 + H 9.8428050367 7.5822220981 10.8747259062 + C 7.1888516198 10.3564344401 9.5244145893 + N 7.6436584237 11.6544322498 9.3137021617 + C 8.9294816331 11.6420859947 9.5974315448 + H 9.6526172981 12.4151154619 9.4133392370 + N 9.3962077394 10.3821839702 10.0128714511 + N 5.8461804258 8.4366622231 9.5383961992 + C 6.9554235312 7.7035088001 9.9317830794 + H 6.8406021732 6.6688622309 10.2056511380 + N 8.2197398211 8.1607644811 10.1831446277 + C 8.2700304627 9.5639200832 9.9697973069 + C 5.9588716998 9.6831551990 9.2825481013 + N 4.8539968760 10.3898904069 8.8983772159 + H 3.9132581972 9.9459011803 8.8292282301 + H 4.9623577097 11.3873195965 8.6616359896 + H 12.7881617622 8.5378504199 8.7420095743 + C 12.6872407275 8.8638517657 9.7466726989 + O 13.5059629595 7.9860343447 10.5708212780 + H 13.2677540281 8.1031747399 11.5550435849 + C 14.0839870245 10.8910070485 9.1735930723 + H 15.1374248801 10.5373348620 9.4046323596 + H 14.1961819526 11.9238413415 9.5688128343 + O 13.7839589273 10.7072283004 7.8268965284 + H 13.8609258769 11.6069342390 7.4994891416 + O 15.6178162379 16.5369289070 15.2201076767 + H 14.7928047271 16.4957192958 15.7325118896 + H 15.6728946224 17.4927126028 14.8750041217 + O 2.3822780466 14.6690785396 12.6474468824 + H 2.8127466267 15.4878358242 13.0283589447 + H 1.4460599994 14.8932704183 12.7855257143 + O 9.2727905329 4.6535995007 3.0988156817 + H 9.7940004561 3.8162898359 3.2595627350 + H 9.1095898850 4.9746156373 4.0031904319 + O 15.3916759572 13.8420542082 14.6238555115 + H 15.8365478650 13.6308422630 15.4477227973 + H 15.5770884337 14.8604770367 14.5372680878 + O 0.7514222335 12.0340200735 4.5976359149 + H 0.3247153485 11.4506596035 5.2882886700 + H 0.7254487030 11.4876721288 3.7979277174 + O 0.8206159270 5.4637368289 4.4510145354 + H -0.0596654736 5.0364125111 4.4483782129 + H 1.3271684400 4.9503838676 3.7123395730 + O 6.7809226211 16.4586616601 14.9182771133 + H 6.5313356408 16.6366023215 13.9750231899 + H 6.0487915200 16.7152812589 15.5653299076 + O 17.9947780022 4.3555096181 17.9025988080 + H 17.4104274114 4.8167569327 18.5721713055 + H 18.3963938830 5.0745443440 17.3969956866 + O 1.8313688531 5.3544206495 0.2298241589 + H 1.1122774388 6.0789523112 0.1636789929 + H 2.4441977973 5.6806443627 0.9003087436 + O 17.2490767856 6.3289499045 12.1619228507 + H 17.2017348258 6.8384510317 12.9656723576 + H 17.9828164333 5.5734279851 12.2802307681 + O 11.2115553958 7.2356238444 4.8044181853 + H 11.4412741800 6.4878301269 4.2350794082 + H 11.6989326274 8.0387221435 4.4977665927 + O 3.0583891874 9.7186258282 0.5269962806 + H 3.4661126424 9.0551327096 -0.1332092932 + H 2.9284960956 10.4514571695 -0.0791697084 + O 18.7968229073 1.9704019040 1.0944391891 + H 18.1627048309 2.4589461524 1.6408028605 + H 19.1525581166 2.6497081179 0.4641162595 + O 14.1569021207 18.6380787278 8.0380216567 + H 14.1530122012 18.4583958295 8.9967163329 + H 13.2573819348 18.2358689021 7.6968361461 + O 8.6894444461 15.3859173709 17.8012257640 + H 8.5462687768 15.4734735055 16.8516360680 + H 8.5916718703 16.3237271121 18.2439776678 + O 14.6008323779 13.4385773779 12.0964116783 + H 15.4085027038 13.4127326992 11.5288152179 + H 14.9297646740 13.1456768713 13.0431026903 + O 14.3788982384 5.4204657873 3.6320972113 + H 13.8329308954 5.0067602758 4.3813596679 + H 13.8252577639 5.3634777796 2.8580166232 + O 4.6989153878 15.6110872657 0.2940407139 + H 4.7860613160 14.6627549258 0.6029365388 + H 4.7960164929 16.1626597326 1.1092729476 + O 5.7477102683 10.4475913189 16.1313663728 + H 4.9187166453 9.9605496929 16.2674275348 + H 5.4357456120 11.3810051685 16.3919372418 + O 9.8628380927 14.3174583027 2.2075031687 + H 10.6010302824 14.5092760332 1.4911918570 + H 9.9747668378 13.3693242709 2.3845600647 + O 4.2968269977 7.8724690427 18.0104631620 + H 5.4343763609 7.6014220563 18.0465111562 + H 3.8507487696 7.0504019068 18.2549345238 + O 18.3897587551 14.8854579906 0.5479581127 + H 18.4076975593 13.9155771359 0.3380614490 + H 19.2943273682 15.0007417372 1.0228664234 + O 11.3769535105 9.6349994226 6.9042021856 + H 11.9856912236 9.4795718485 6.1818878166 + H 11.9987200097 10.0344434744 7.5865397544 + O 7.6106699106 3.1221262902 15.8322019642 + H 7.7580605455 2.1142603425 15.7546644245 + H 6.6588563409 3.0815152595 16.2330104626 + O 5.9449925494 16.7242519232 12.1897334295 + H 5.4548107301 15.9281586022 11.7257193389 + H 6.7103155945 16.9282297710 11.6379828722 + O 2.1014563359 3.5300259008 2.6926933038 + H 1.8763878659 3.7947149021 1.7345688034 + H 1.9383318148 2.5198071359 2.5893575885 + O 6.1701699581 15.9135001101 5.6911637529 + H 6.0203897957 15.8105992013 6.7004222061 + H 7.0204562567 16.4462227004 5.7024135176 + O 1.8070245873 0.8214342984 2.2991266357 + H 1.5182578288 -0.1024673564 2.6894585370 + H 0.9862364960 0.9211470423 1.7320381844 + O 16.1864489998 11.4690894759 2.3352733941 + H 15.7248916667 11.1809793626 3.2174210809 + H 15.4676655615 11.3487238994 1.6506452294 + O 11.7754732335 13.8721205144 8.0552067035 + H 12.1723312027 13.6740880494 8.9170046106 + H 12.5697218065 14.0322552842 7.3942780684 + O 13.1950681792 9.3905349504 4.5932400216 + H 13.3984558733 10.3303591177 4.2932114971 + H 14.0560914293 9.0485699031 5.0269232098 + O 14.7146343786 16.1968752139 11.7729941876 + H 13.8416497608 16.3733239843 11.4120964148 + H 14.6538979922 15.2263141354 12.0208703719 + O 8.1160657458 17.4184727756 0.5461626356 + H 7.3572919273 17.9657195242 0.2177517023 + H 7.7382417821 16.7559300987 1.2580414577 + O 9.8997457338 7.2264492967 16.0256378745 + H 9.5697818037 6.5099466495 16.6599237217 + H 9.3193777973 7.9812861799 16.1573753400 + O 5.7138548300 13.0872533647 7.7380767282 + H 5.5398522451 13.8436077919 8.2937411501 + H 6.5713271106 12.7392920421 8.0458885987 + O 16.5491449634 5.3727240144 0.8939114241 + H 16.8169883086 5.1982645126 1.8381465440 + H 16.6068381503 6.3286348621 0.6257887196 + O 6.5232785725 12.7857978770 13.2907309781 + H 7.3703027223 13.1132310368 13.6177313649 + H 5.8752966343 13.3987634737 13.7389471909 + O 15.4679308126 7.8163422007 5.0404322506 + H 15.9442829754 7.2129555770 5.7117849426 + H 14.9287913240 7.2164206426 4.4262789174 + O 5.1111933552 10.4457459270 2.0644578970 + H 5.2888323160 9.7475512767 2.7252809999 + H 4.3753055476 10.1067358564 1.4055073964 + O 4.9754022899 17.1059425886 3.4202374703 + H 5.1495052143 16.5970994072 4.2706760648 + H 4.3100220873 17.8066617784 3.6085498346 + O 1.0273164201 16.8451836347 3.2724353205 + H 0.7774273899 16.1602975509 3.9410435074 + H 1.5725292390 16.2792591688 2.6279183200 + O 17.1194890220 10.0854312254 15.9653025096 + H 17.4251529375 10.1905569852 15.0215551930 + H 16.5243719764 9.3394115700 15.8738205837 + O 18.1364828417 7.6615334969 2.8202404135 + H 18.1352581824 8.3524666789 3.4715139929 + H 18.6354124747 6.9438449669 3.3493653744 + O 13.5533748645 13.1768328422 18.6076034757 + H 13.9096186355 13.3592481860 19.5329451794 + H 13.6367838931 12.2509523911 18.3083581420 + O 5.3835461989 16.1231975994 8.5043838349 + H 5.6896933000 15.9287123491 9.4688494998 + H 5.0745770021 17.0183679085 8.3593973072 + O 11.0948048531 5.9155909862 13.8983236143 + H 10.6152953217 6.5629462854 14.5166700155 + H 11.0077968269 6.2532194548 12.9922112621 + O 8.8511990495 0.2253419685 6.1286155091 + H 8.2135961339 -0.1080625964 5.4087975291 + H 9.6819855568 0.3847923998 5.6536598695 + O 5.6703863699 10.1373852462 13.1640949268 + H 5.7936567901 10.3265792516 14.1340405015 + H 5.8438234804 11.0685897665 12.8398696062 + O 11.8634355362 18.2681596460 2.8744354189 + H 11.2058401957 17.5774938920 3.1389173038 + H 12.5376234483 17.6739625267 2.3619832697 + O 11.1510193065 15.1954576861 18.8548500676 + H 11.7619135745 14.4946126862 18.5009194420 + H 10.2705470824 15.2097218739 18.2920223018 + O 7.4606420168 15.0703289720 2.1538191076 + H 8.4442860472 14.7852061789 2.1372835354 + H 7.0377217954 14.6724586562 2.9675147879 + O 15.9884298035 7.6398598363 9.4199658368 + H 15.1806706144 7.6740164662 10.0591335455 + H 16.6791965637 8.0607450306 9.9815675646 + O 7.3708370467 12.2130974030 2.0225777530 + H 6.8638735818 12.9719326671 2.3337446082 + H 6.9241933304 11.3884033736 2.4015768682 + O 1.0362567425 12.1450567976 8.5150345012 + H 1.4939707372 12.6907860525 9.1731248363 + H 1.0430382010 11.2735002873 8.9188698058 + O 3.5016569757 1.9455004530 11.5177735080 + H 4.3734458500 1.4239705049 11.6730357047 + H 2.8570849485 1.2010568139 11.5389575778 + O 3.0494291551 9.7501661164 15.8152176097 + H 2.7306408941 10.6818671243 15.9607296374 + H 2.7197910988 9.2088960118 16.5893195880 + O 12.7476767593 11.8817201615 3.5463349756 + H 11.9321103381 12.0916661720 3.9776604114 + H 13.1232873352 12.8117283483 3.2019091204 + O 16.9233694529 4.9537461938 3.5935340654 + H 17.1774643435 3.9801615116 3.7650065058 + H 15.9445500841 5.0286934502 3.5418834902 + O 5.3117601434 2.6763923741 17.4118035816 + H 5.6331607545 3.1451490682 18.2434377398 + H 4.3456290465 2.5430296234 17.5830999911 + O 4.6890128692 4.4074202768 3.1145367688 + H 4.5858633885 5.2038593808 3.7251325377 + H 3.8104364306 3.9349064122 3.1866641239 + O 11.6897923899 6.0680590028 1.8852539023 + H 11.8722696721 5.3830039075 1.1666527503 + H 10.8375871530 5.7225259783 2.2564373851 + O 12.6307918463 8.0514624258 15.7036785555 + H 11.6932667902 7.7955350260 15.9467901141 + H 13.1157051955 7.3587666935 16.1299130839 + O 2.1155474684 12.0440390998 17.1771398902 + H 1.5746342469 12.8271043685 17.3660260729 + H 3.0831186659 12.2620526778 17.2811966551 + O 6.1707604971 9.3573270064 4.4217042397 + H 5.4724473668 9.9984262149 4.5937691281 + H 5.6291069023 8.5318934328 4.5488855217 + O 12.5848707099 1.7514075974 16.7020121300 + H 12.5801472312 2.3081152665 15.8201188481 + H 11.7055897279 1.3681629499 16.8770781052 + O 15.8843469689 18.6887963124 1.0648565264 + H 15.5033968861 17.8178397839 0.8852873416 + H 15.4605988442 19.3584697820 0.4959969619 + O 7.6327580880 12.1054044377 5.5751424416 + H 8.5355533104 12.2144318285 5.3075047995 + H 7.5912917458 11.0987798695 5.6845526898 + O 9.4058212012 4.8572288898 17.6078414434 + H 9.7698523080 4.4242815339 18.4218887217 + H 8.8687061321 4.1841191780 17.0676334583 + O 11.2403601710 2.8049910321 3.9673262746 + H 11.4661876312 1.8456234336 4.1740250332 + H 11.9890413324 3.3841488121 4.2461458730 + O 18.6479955432 16.4007033993 6.8154234567 + H 17.6635431490 16.4219797750 6.6039254335 + H 19.0725053177 15.6268418687 6.3596187533 + O 14.6699929321 1.6764729947 18.3827391707 + H 15.2804785551 2.0525394797 17.7175610359 + H 13.8884030631 1.6488439533 17.7567180676 + O 16.3302849668 17.4171796289 5.7687130630 + H 15.3953322452 17.7031770152 5.7684887044 + H 16.6262763871 17.7330162990 4.8351622644 + O 7.9382621099 17.2136838964 10.5205755507 + H 8.1886609563 18.0334449522 9.9833625266 + H 8.6517180452 16.5289278857 10.4770271761 + O 18.0218972162 9.2598467131 10.8255822096 + H 18.9749974329 9.0497298739 10.9575361689 + H 18.0327706866 9.9496438664 10.1064154385 + O 13.9789406903 4.4607596712 0.4588239102 + H 14.8501800812 4.8448044968 0.7585358140 + H 14.2203297796 3.5592233027 0.2935099393 + O 3.1866456665 9.5965931615 5.0111039532 + H 3.4843164488 10.5184537277 5.3406298161 + H 2.5088292805 9.7745245171 4.3189409902 + O 8.3022686686 3.1220182061 7.2181791301 + H 7.6282837626 2.8358375772 7.9210363026 + H 7.8108435165 2.6651978652 6.4516689099 + O 11.2044642929 3.1930843360 0.5898550349 + H 11.7799379445 2.9530425502 1.3908173613 + H 11.9192939282 3.0812350067 -0.0583429624 + O 3.0277262406 7.9082521860 7.0298134554 + H 2.0817407285 7.9908535694 6.8650045969 + H 3.3440845793 8.3529939028 6.2645536783 + O 7.3063035213 18.6160019368 4.0401522009 + H 7.7069752422 18.8687528138 3.2067057436 + H 6.4335553701 18.3840781630 3.7208401586 + O 14.1191535445 10.6931007358 0.2417086477 + H 14.6736283916 10.0115735693 -0.1701392506 + H 13.4124070665 10.0544644162 0.6542337946 + O 1.1011888895 7.5593771879 12.4886697150 + H 1.1456323890 6.5909573782 12.5196335739 + H 2.1325627462 7.7161387787 12.5443548456 + O 11.7776247803 11.6151088640 16.2050988395 + H 11.9217918199 10.6643898566 16.0995928995 + H 10.9360554788 11.7380168342 16.7394618853 + O 8.3462565903 5.6433429859 7.4679884176 + H 8.3338538992 4.5393896767 7.2473720239 + H 9.2551053646 5.9713409175 7.3490203175 + O 7.7677567700 0.3195554305 14.5034592005 + H 8.1878014881 0.5382042503 13.6366949031 + H 7.9912406162 -0.6357886979 14.6022279225 + O 12.9008161433 4.3238416457 5.5740820177 + H 12.4192848795 4.8865842606 6.2074347151 + H 13.3283749993 3.5666188425 6.0668289827 + O 3.9996211306 6.4155674638 4.9407307329 + H 4.7673798499 6.3694061519 5.5291074958 + H 3.2772172972 6.7159687485 5.5016257375 + O 17.7935503801 2.2724218301 4.2783000970 + H 18.3439305207 2.2391845132 5.1060095514 + H 18.1963125840 1.4323055874 3.8048056736 + O 16.9646318303 6.2100202118 7.1755423615 + H 16.7320462019 5.2375129871 7.3244622074 + H 16.5060674731 6.7104291829 7.9520686289 + O 16.6308581336 14.4495409822 2.5567276490 + H 16.9266487935 13.5004654675 2.4778608379 + H 17.1838976571 14.8930300224 1.9173138807 + O 13.5866286941 7.9873048251 13.0892578091 + H 13.7994418590 8.9278934184 13.4221125139 + H 12.8483283637 7.7772829246 13.7254951311 + O 2.0492983888 14.8767688784 1.4172833254 + H 2.7039754416 15.0788692198 0.7153717948 + H 2.4888735789 14.1362446644 1.9513128406 + O 16.4534558811 2.4598391149 16.5557941299 + H 17.2950001018 2.7729545620 16.9440210653 + H 16.2810087719 3.0817480819 15.8284365827 + O 17.1568718199 10.6990596377 13.2701346475 + H 17.5902057738 10.1957920916 12.5145883087 + H 17.4606404124 11.6065206518 13.0078810406 + O 9.8273407564 0.5530389400 12.1822713885 + H 10.0525096533 1.5073766720 12.5292248712 + H 9.5410849294 0.7609495364 11.2685453906 + O 2.5385974974 6.8286348834 2.4090210921 + H 2.9196163413 6.9766801665 3.3121597250 + H 1.8097540013 7.4772184322 2.3582003858 + O 8.3718527063 9.5085614843 6.4907166329 + H 7.8955241539 8.8393766304 5.9561871347 + H 9.3002965721 9.1235603115 6.6406175464 + O 2.9261060535 15.2936924171 7.0849377521 + H 3.6179093161 15.0698049849 7.7498592251 + H 3.0819950748 16.2554399689 7.0622994597 + O 15.6953142594 8.1262456433 0.7346201107 + H 14.7558641847 8.2696765488 1.1069284505 + H 16.3670968233 8.6953711339 1.2102925919 + O 3.0808260592 3.3175625832 5.4582194933 + H 2.2571046892 3.1135996497 5.9972417574 + H 2.8662394812 4.2390995704 5.2215086144 + O 7.0045944563 13.0393898704 18.4892370694 + H 7.3389932254 13.9833911857 18.4809599519 + H 7.1045674191 12.7789950923 19.3860937138 + O 2.6983864328 0.5300256490 18.3150845199 + H 2.6399556885 0.6634021737 19.2822155228 + H 2.4876142209 1.4620150237 18.0283012351 + O 15.6842874642 5.0840291036 15.2824994041 + H 16.3339410193 5.7413186567 15.6809917660 + H 14.8673775866 5.5584597224 15.3722580761 + O 0.4487111107 9.9136916360 17.6086484617 + H -0.4243354719 10.0176923979 17.1124525452 + H 0.9893912918 10.7115958351 17.3118595596 + O 11.2526485559 6.1273955596 7.2654206971 + H 11.9810871781 6.2689892956 7.9420306920 + H 11.3478685208 6.8960200999 6.6129904868 + O 11.1178035952 15.7971006171 14.7147362444 + H 11.5372504936 14.9721552680 14.4632826699 + H 11.5040590180 15.8128053493 15.5988585345 + O 0.9217700004 14.6747090457 5.1909186781 + H 1.0538366038 13.7457381543 4.8521205719 + H 1.7560377017 14.7879200736 5.6641912341 + O 9.1705687000 12.0793720165 16.6316690192 + H 9.0796812392 12.7187959425 15.8511851968 + H 8.3778778608 12.3299050311 17.2606824006 + O 18.0003526891 9.9414481560 1.3784708851 + H 18.3512775638 10.1976412483 0.4637310588 + H 17.4081159545 10.6781550610 1.7268732164 + O 4.7038726480 12.8080372421 17.0514106916 + H 5.3726610491 12.9400115691 17.7477453650 + H 4.7898567667 13.3736145402 16.2709420341 + O 4.4259960635 13.9512407286 14.5873705286 + H 3.5558297960 13.6809748524 14.1020964430 + H 4.4566581896 14.9360783090 14.4417638536 + O 10.3786587773 0.2504293033 0.2325007398 + H 9.6044678177 -0.2020665571 0.6254263396 + H 10.1260308681 1.1776790970 0.2473840827 + O 1.2475865211 9.9876424997 2.7366568580 + H 0.3995067222 9.6804384797 2.3697554171 + H 1.6795824158 10.3581079585 1.9075078208 + O 10.7603833991 12.3235801224 5.5763622112 + H 11.0599931129 13.0614354512 6.1800362821 + H 10.8087896172 11.4267833081 6.1031254136 + O 0.4891434821 2.6596788609 6.8165738965 + H 0.5489067936 2.2552189464 7.7290069528 + H -0.1267975981 3.3760604042 7.0279093403 + O 13.0205614350 5.3233101601 16.9756050226 + H 13.3927950964 4.9546023760 17.7999055695 + H 12.0780799489 5.2794077965 17.1661923424 + O 16.5291101908 0.0395346312 14.3947260848 + H 16.0717576070 0.3572767828 13.5523302134 + H 16.4507054816 0.8289008222 15.0024799250 + O 17.5982382252 6.9426479693 16.5784370429 + H 18.1488447761 7.4186924683 15.8498255859 + H 17.9320345603 7.3388030998 17.4223670321 + O 2.0136076664 18.3495532430 11.2276149453 + H 2.4534901911 17.8518934119 11.9694828617 + H 1.6556124998 17.6595499668 10.5378400706 + O 0.3848288850 8.4758054220 14.9910910594 + H 1.0778016939 9.1193732074 15.3439242992 + H 0.6834669906 8.2506240968 14.0454351125 + O 18.8174749147 7.6987775692 5.8058688075 + H 18.3721855800 6.9476203593 6.2827178464 + H 19.4149109440 7.1483137346 5.2220000599 + O 11.1291880581 2.8177815781 7.8129602950 + H 11.6219500978 3.5107714818 7.3496437583 + H 10.2717244956 2.6307359727 7.3128651977 + O 11.7669662295 17.6949587024 12.5041931827 + H 10.9640646208 18.2446199831 12.5186291804 + H 11.5629642515 17.0589740528 13.2661916541 + O 8.1867274772 2.8063715289 11.1724080997 + H 7.8418728574 3.2136986513 12.0197594928 + H 8.6645127922 3.5584118261 10.7739685792 + O 18.7629797776 10.2907821372 6.2929443552 + H 18.9908258202 10.6157138745 7.1504690291 + H 18.8506421462 9.3438833839 6.1945612255 + O 17.2719922320 12.2000425876 8.5946462032 + H 18.2661208381 12.4237168586 8.4023389383 + H 16.9441716718 12.0666712800 7.6826856657 + O 14.5301956929 1.8825562887 6.1049836269 + H 15.2646306069 1.5008398693 5.4923910594 + H 14.3593971557 1.1779413397 6.8170912100 + O 17.0800833817 12.2011892911 18.0007959545 + H 16.1619060336 12.5608858398 17.9385931644 + H 17.1492177517 11.8010827336 17.0683789091 + O 12.7280155361 8.6280705317 1.5606636244 + H 12.9523539304 8.8170835734 2.5431622546 + H 12.1325045465 7.7941611572 1.5349923338 + O 18.9080909348 4.1798982400 9.0484775733 + H 19.1732542958 3.2925762660 9.4630020938 + H 18.4149887958 4.6991623325 9.7179694986 + O 4.5648427621 16.7188804291 16.5911967593 + H 4.5765939014 16.3701145176 17.5591133421 + H 3.7822659175 17.3208590540 16.5280124083 + O 6.7153388049 1.0978071774 1.0056793150 + H 7.0237866347 2.0797576370 0.9722951932 + H 6.1444981440 1.0568188309 0.2303021829 + O 7.4746601137 6.2959843594 1.4137289964 + H 6.8566054196 6.2765651125 2.1433248491 + H 8.2585774709 5.8666639205 1.8240560671 + O 6.0175330355 0.5738326741 11.7537135725 + H 6.2851544139 -0.2801838294 12.1598153539 + H 6.7860905508 0.8953259693 11.2520411695 + O 14.0863592235 14.2490354980 2.0478610494 + H 13.6327035226 15.0811586990 2.1688029944 + H 15.0594245105 14.4459462594 2.3157163869 + O 9.4023981835 4.8743888117 10.2400738644 + H 9.0385136708 5.1550005356 9.3345649339 + H 10.3587355283 4.8952083232 10.0534081832 + O 6.3470393541 6.7702142239 6.2729475575 + H 7.0898151457 6.2490582476 6.6979106692 + H 5.9894681816 7.3558766318 6.9700650685 + O 3.8393289501 0.1307207124 5.2237767308 + H 3.6646426864 1.0002105842 4.8450126052 + H 2.9321022540 -0.2333531008 5.5206002502 + O 3.5261807402 17.1889544469 13.3051133671 + H 3.4723160184 17.7972936387 14.1332935522 + H 4.4495711784 17.2899151594 12.9473947424 + O 12.1358514069 2.5646451871 10.2707788706 + H 11.9086338399 2.6655306879 9.3017692487 + H 11.3424333930 2.7905054454 10.8172756857 + O 18.8960701377 15.8446022485 13.0504119395 + H 18.9925569386 16.7421378056 13.5833874560 + H 18.3517043446 16.2776107155 12.3413418036 + O 6.6372018670 2.3594674422 9.1435755323 + H 7.1242170825 2.6067460445 9.9611548592 + H 5.6326662413 2.2998097799 9.2532429074 + O 13.8775354149 15.0598308562 16.7087973708 + H 13.8271472331 14.4206553490 17.4121922601 + H 13.7718584995 14.4268885791 15.9716051162 + O 10.8326486175 16.1798690030 4.3398935575 + H 10.0618474399 16.0374851907 4.9387944440 + H 10.7367877719 15.4943781851 3.5647863134 + O 10.3109093696 15.7146928898 9.6761128978 + H 10.5636877332 15.1164058158 8.8758144253 + H 11.0925386263 15.6139671756 10.2385797215 + O 0.7644532210 16.7412973923 9.3920941286 + H 0.5282933789 16.8547323634 8.3814042917 + H -0.1412698066 16.6138256925 9.7633521387 + O 16.1686681782 14.4559311644 5.3534378163 + H 16.3035692268 14.1959461916 4.3798698426 + H 16.1520485303 15.4292826371 5.2609116512 + O 0.3387166330 4.4770939751 12.0989770664 + H 1.1952257648 4.6969915438 11.6434087073 + H 0.2049909558 3.4621453993 12.2283866998 + O 6.8822719269 7.3931508486 17.9716110663 + H 6.9997470560 7.0377666221 18.9063955249 + H 7.5520096725 8.1650562096 17.8311459041 + O 6.2122378593 3.8673074638 0.5119035230 + H 6.7233819724 4.7376411612 0.3510676829 + H 5.6686721805 4.1084141007 1.3283615599 + O 15.6982303594 3.8013182561 7.8127716745 + H 15.2838884651 3.0786482567 7.2447302057 + H 15.3139216442 3.6643978075 8.7018591461 + O 11.6014568772 13.3480596963 11.3127852989 + H 11.6868762235 13.4929723418 12.2432282637 + H 12.5028277078 13.0413338611 11.1189240843 + O 17.9470033582 13.2200839059 12.5835137794 + H 17.7344750362 13.7514744622 11.8060441069 + H 18.4153553053 13.8450951315 13.1720506594 + O 13.6698706459 13.6105816314 6.0954920782 + H 13.4725808732 12.7904808939 5.5783219924 + H 14.6438650438 13.8470000945 6.0764267012 + O 6.0366058869 13.6729796796 4.2285628471 + H 5.8563297946 14.4016090145 4.8946340355 + H 6.6297648906 13.1134746729 4.7474270748 + O 2.4425721516 10.0385139319 10.4180120679 + H 3.0125976110 10.7179562773 10.8466485831 + H 2.8934439660 9.2641367405 10.9388325080 + O 2.6066250928 5.3797772842 10.8939679671 + H 3.4533533316 5.1132775696 11.2956421492 + H 2.6844925604 5.0879488123 9.9214337519 + O 1.7412303217 15.0889548976 17.3922362448 + H 2.6898088965 14.9574449833 17.2709045726 + H 1.6920847765 16.1138581224 17.3984374538 + O 17.8086230530 18.6992761019 3.2254548992 + H 18.5554496849 18.0520203551 3.2087190316 + H 17.4816249478 18.6650467720 2.3195224449 + O 12.9326729968 1.3774532903 1.7061188728 + H 13.5038317379 1.3481540708 0.9203236103 + H 12.1284712851 0.8070206540 1.4953738392 + O 13.1632976314 16.8300920200 0.9365063526 + H 12.5543588752 16.3690805727 0.2606469426 + H 13.9362821394 17.0655878496 0.3434563364 + O 17.3351611071 17.2835366844 10.9572621727 + H 16.4711332206 16.8802272224 11.3419182527 + H 17.0063208714 18.1789032727 10.6815305579 + O 4.4040698266 18.3370771279 7.9401538466 + H 4.4239621931 18.8474922393 7.0684604246 + H 4.2522473923 19.0691966568 8.5408610966 + O 11.8968098908 17.2740524548 6.9032377903 + H 11.9342705576 16.7815683834 6.0541720489 + H 10.9506560288 17.0909785674 7.1997408978 + O 8.5112699523 0.4134509757 9.0265648900 + H 7.7158725653 0.9292021371 9.3004431135 + H 8.5214660550 0.3597999582 8.0141949461 + O 13.8730481670 5.9116068333 8.2290128622 + H 14.5980515884 5.3394932087 7.8325553029 + H 14.0146607311 6.0520248263 9.1753079610 + O 19.0231923221 7.5036063843 0.2448235096 + H 18.6359257093 7.9047389562 1.1145300492 + H 19.1614219537 8.4089499519 -0.2450213007 + O 13.5801318088 0.1522727860 10.9889518109 + H 13.0573816109 0.9681432535 11.0389638785 + H 13.0973666739 -0.4640173008 11.6076778295 + O 1.7472334992 17.7390905016 16.7839866755 + H 1.2385825429 18.0359896568 15.9742215606 + H 1.8181477761 18.4973951273 17.3453293375 + O 3.9912440216 8.4046309233 12.1299297454 + H 4.5998061419 8.1810359905 11.4250683513 + H 4.4338368278 9.0845547424 12.6138859426 + O 4.0009380219 13.1485012132 2.1662068117 + H 4.2881705646 13.3967843795 3.1057531370 + H 4.2774995860 12.1559203755 2.1131015890 + O 15.9116327204 2.7164343334 12.9884318503 + H 15.4630760145 2.9478883082 12.1559868456 + H 16.0610438681 3.5240763746 13.5132906995 + O 0.2339187723 18.5247475827 14.2490558968 + H -0.7594161187 18.8520328587 14.2753029850 + H 0.4746024237 18.9935431511 13.4211614813 + O 2.3456243542 3.2761389461 17.7541666207 + H 2.1829965505 3.9522389750 18.4074909214 + H 1.6309648464 3.4041542304 17.1167536079 + O 14.9650846448 0.2169242966 3.7822017202 + H 14.1298912485 0.4694098170 3.3867627883 + H 15.4184861866 -0.0912793511 2.9320130568 + O 3.6599753657 2.4694103103 9.1547903051 + H 3.5352510055 2.4993377752 10.1920665642 + H 3.3978191243 3.3451915095 8.7609573908 + O 11.2431512296 0.2286647478 4.9982882228 + H 11.7051654995 -0.2075909723 4.2250201501 + H 11.6243359914 -0.2597141322 5.7731065898 + O 6.4765777538 2.6920486609 5.2956664772 + H 5.7160998588 3.2823795882 5.1013277513 + H 6.3209425765 1.8799389193 4.7824745801 + O 14.5110352299 10.6181337552 13.5762053942 + H 14.3113821353 11.0405079130 12.7370744396 + H 15.5104984632 10.4300308694 13.5600326930 + O 1.2012813955 18.4819270978 6.0896742707 + H 0.7189264206 19.1801751532 6.5368499670 + H 0.6778378951 17.6768289994 6.3592538261 + O 18.4908471723 1.8978507978 12.3623571463 + H 17.5403915967 2.0940706723 12.6580377033 + H 18.3664872427 1.8474413186 11.3974146271 + O 14.7468891047 3.3858497550 10.4308153751 + H 14.3934190953 4.1732441217 10.9594164587 + H 13.8324040209 2.9623380137 10.3924447830 + O 3.9507022274 12.0568656029 6.0193411140 + H 4.5652979260 12.4460352903 6.7136478916 + H 4.3483912136 12.4279706087 5.2190518208 + O 9.1788123570 16.7626748240 6.9559428841 + H 9.0467486795 17.7200033686 6.6976202227 + H 8.9398826451 16.6405901244 7.8785269418 + O 16.3352610349 14.3994133125 10.2219221053 + H 16.9670545506 13.8846064577 9.6280580941 + H 16.2692735699 15.3216139712 9.9240662264 + O 16.2050280191 0.8544191395 10.7679798436 + H 15.2600553187 0.6253275371 11.0187852586 + H 16.1640484705 1.4525492869 10.0304940451 + O 2.3296320053 14.2597865712 9.8245804187 + H 2.2254810886 14.4235079038 10.7509875365 + H 2.1143337965 15.1813984235 9.4725123133 + O 12.7341259090 3.5794106231 14.8064301674 + H 13.5063299665 3.8417353039 14.2572971847 + H 12.8250978524 4.1353174363 15.6427519410 + O 7.8223951944 4.3115522094 13.3398928355 + H 7.9012044899 5.2646355396 13.4302231111 + H 7.6549170763 4.0383714220 14.3240488591 + O 1.0788089463 1.6072893672 9.2479557800 + H 2.1852920088 1.7552513436 9.1762045015 + H 0.9873022449 1.0346912074 10.0080862417 + O 2.5278314407 4.8848407021 8.3050511436 + H 1.5543274373 4.8132394708 8.2948062157 + H 2.7591213104 5.6599195070 7.7559511302 + O 12.0836147682 13.4452651559 14.2442677705 + H 11.7750486317 12.6615192165 14.7677753641 + H 13.0065468934 13.1997137976 14.1263579377 + O 8.2991596829 9.3439726255 16.5628846300 + H 7.4707883802 9.7693447659 16.1996555175 + H 8.8601574682 10.1386557471 16.6371263743 + O 16.2959250239 10.4783568859 5.0231102564 + H 17.1121211247 10.6280459011 5.6119678869 + H 16.0660983428 9.5568539761 5.2007752130 + O 8.7725698773 14.1617173622 14.2744780675 + H 8.2776415423 14.9903866580 14.5204011077 + H 9.6997433423 14.4903136709 14.1970911579 + O 5.1777131544 14.5946147479 10.9441108079 + H 5.7098530982 13.7926224260 11.1116776391 + H 4.2823193221 14.2462942001 10.6180605513 + O 4.4545125733 0.3450037192 15.0536691912 + H 4.5878398823 0.6397972296 15.9633270634 + H 5.2120986816 0.7850539042 14.6012102010 + O 15.6701459020 16.3160926982 18.6888472525 + H 16.5655758616 16.4814342512 18.4134158892 + H 15.2547427869 15.8494454461 17.9748845743 + O 14.6995834865 5.4306270349 12.2975849986 + H 15.6678754862 5.6691982194 12.3103491991 + H 14.3381703464 6.3629964906 12.1674537891 + O 10.6353768055 3.2081637294 13.0402514948 + H 11.2873808135 3.5309479127 13.7078784408 + H 9.9917118269 3.9736380178 13.0628864279 + 632 + i = 54, time = 54.000, E = -3626.0303820575 + O 11.7133538841 10.9455257769 9.6843244335 + C 12.9757388923 10.2908275576 10.0070043873 + H 13.1515204757 10.4274479421 11.0504451648 + C 10.7631432897 10.0741389388 10.4005062307 + H 10.8552512966 10.2089538757 11.5046348160 + H 10.6415236940 8.3723348306 9.1352873044 + C 11.1574491687 8.7151839927 10.0666880756 + O 10.8473958537 7.7475323139 11.0893239926 + H 9.8564302211 7.5764654390 10.8655664858 + C 7.1917314137 10.3570634659 9.5192056908 + N 7.6424146152 11.6466776477 9.3151334618 + C 8.9268981354 11.6476948272 9.5956299401 + H 9.6585222316 12.4035492144 9.4102064074 + N 9.3886583064 10.3840396974 10.0112627164 + N 5.8452558543 8.4266738544 9.5441886005 + C 6.9598981868 7.7153685314 9.9326565457 + H 6.8416446197 6.6906411704 10.1841985543 + N 8.2192443878 8.1597858907 10.1887822876 + C 8.2574357747 9.5673864673 9.9713467981 + C 5.9639730829 9.6824301710 9.2898069075 + N 4.8484315453 10.3827351059 8.8938973648 + H 3.9029183160 9.9473688491 8.8510735013 + H 4.9437656217 11.4025645337 8.6471147117 + H 12.7854439990 8.5266867754 8.7323730638 + C 12.6848777550 8.8598766542 9.7452814431 + O 13.5125127461 7.9762283078 10.5691619709 + H 13.2589076175 8.1412966878 11.5642275612 + C 14.0948843241 10.8875157881 9.1755596560 + H 15.1437630400 10.5328619644 9.4008734206 + H 14.2231915827 11.9159850658 9.5717527980 + O 13.7842478697 10.7139196434 7.8340560607 + H 13.8729930709 11.6117497297 7.4906865863 + O 15.6166675424 16.5328405833 15.2184293786 + H 14.8094721501 16.5140983087 15.7667909055 + H 15.6880157014 17.4744148351 14.8729543163 + O 2.3832865179 14.6651980104 12.6571741464 + H 2.8220480582 15.4924738606 13.0057260166 + H 1.4172546224 14.8865886316 12.8037211710 + O 9.2653256487 4.6556079187 3.0955620190 + H 9.8268067662 3.7973286941 3.2513474370 + H 9.1588632735 4.9861034588 3.9947663985 + O 15.3846098533 13.8435820669 14.6264020753 + H 15.8418113648 13.6252683303 15.4466020414 + H 15.5859888766 14.8652246736 14.5350413436 + O 0.7491998171 12.0352585550 4.5950970341 + H 0.3150009106 11.4430752761 5.2972389296 + H 0.7334959816 11.4887604985 3.7962574560 + O 0.8215398078 5.4612970082 4.4551892695 + H -0.0478672746 5.0301447814 4.4289832619 + H 1.3252122439 4.9670156584 3.6901253051 + O 6.7859077114 16.4557141578 14.9129861464 + H 6.5213203402 16.6364235083 13.9651566580 + H 6.0403193550 16.7115116921 15.5744432388 + O 18.0011035946 4.3578901918 17.9065895523 + H 17.4025663066 4.8017178095 18.5929906685 + H 18.4057359520 5.0715473095 17.3996261397 + O 1.8345606708 5.3534071954 0.2347214130 + H 1.0999138360 6.0691201582 0.1436114487 + H 2.4866422982 5.6857574333 0.9166019191 + O 17.2440119216 6.3270338908 12.1674337988 + H 17.2125492653 6.8404242390 12.9610460681 + H 17.9811246607 5.5569147808 12.2641629800 + O 11.2132481059 7.2425595442 4.8059769759 + H 11.4419307775 6.5040572083 4.2190334749 + H 11.6867203779 8.0387388773 4.5058484684 + O 3.0624704815 9.7212202766 0.5319295625 + H 3.4760537350 9.0419401216 -0.1352929806 + H 2.9449876612 10.4339461775 -0.0950839668 + O 18.7951289343 1.9740255721 1.0978770930 + H 18.1730040762 2.4525982976 1.6443386413 + H 19.1512610163 2.6335609588 0.4821432213 + O 14.1649328021 18.6341994886 8.0394236861 + H 14.1385371286 18.4713290369 9.0172983259 + H 13.2735341967 18.2532303922 7.6822214288 + O 8.6852071519 15.3908149709 17.7985153469 + H 8.5472215421 15.4732257180 16.8394567929 + H 8.6096192549 16.3596140425 18.2389434361 + O 14.6047005703 13.4417350802 12.0905539279 + H 15.4093545412 13.4275484190 11.5363471058 + H 14.9383992780 13.1661297391 13.0446881733 + O 14.3883489680 5.4089498675 3.6352439447 + H 13.8360861608 4.9990740434 4.4152592199 + H 13.8260581923 5.3757627308 2.8454683414 + O 4.6922259287 15.6124764913 0.2923055086 + H 4.8046241057 14.6799361307 0.5938233217 + H 4.7763470661 16.1615416261 1.0998885466 + O 5.7549777269 10.4510127560 16.1310503644 + H 4.9051702459 9.9440983805 16.2861627632 + H 5.4289334516 11.3626088286 16.4042284522 + O 9.8603660715 14.3181893682 2.2068321997 + H 10.5900740574 14.5420427586 1.5284204410 + H 9.9959554733 13.3753990477 2.3980772395 + O 4.2918344442 7.8731994057 18.0158303327 + H 5.4226299216 7.5996608384 18.0484480791 + H 3.8581315344 7.0496202820 18.2609322240 + O 18.3862315224 14.8793327416 0.5535585314 + H 18.4097422462 13.9450439929 0.3269938676 + H 19.2964921359 14.9967572145 1.0096475628 + O 11.3724443155 9.6329280541 6.8989086585 + H 12.0056587314 9.4781427661 6.1807135240 + H 11.9783104645 10.0753574680 7.5890580642 + O 7.6055847698 3.1196348889 15.8295147047 + H 7.7647445315 2.1288433348 15.7687168724 + H 6.6593609885 3.0771359986 16.2271431897 + O 5.9372443589 16.7303478238 12.1870453868 + H 5.4680663109 15.9138881508 11.7044668913 + H 6.6973208533 16.9354136291 11.6797496922 + O 2.1021619151 3.5279704490 2.6919920243 + H 1.8798855793 3.7768583821 1.7597562288 + H 1.9598661549 2.5308282379 2.5739837318 + O 6.1702421944 15.9169954170 5.6950646406 + H 5.9849017246 15.8268353172 6.7145422319 + H 7.0109178890 16.4214877875 5.7157508881 + O 1.7972878199 0.8195966939 2.3060046040 + H 1.5470010996 -0.0889309231 2.6686287077 + H 0.9900743305 0.9241682415 1.7179057956 + O 16.1830791073 11.4760058045 2.3357656511 + H 15.7144987544 11.1439776130 3.2115582476 + H 15.4763151840 11.3354276793 1.6458322287 + O 11.7787109079 13.8706436137 8.0493044833 + H 12.1896551678 13.6640832977 8.9236299655 + H 12.5534120450 14.0220395483 7.3885970451 + O 13.1959960113 9.3986264090 4.5931553054 + H 13.3822171393 10.3397964563 4.3141316094 + H 14.0502730398 9.0820516519 5.0487133788 + O 14.7237291848 16.1981200943 11.7752347902 + H 13.8481595527 16.3892057025 11.4082987987 + H 14.6528205208 15.2338420724 12.0120827707 + O 8.1200149694 17.4139115847 0.5463623380 + H 7.3674841169 17.9442229840 0.2396644565 + H 7.7503797035 16.7647748379 1.2476699826 + O 9.9062459410 7.2266183590 16.0264976024 + H 9.5839956128 6.4987994577 16.6596016638 + H 9.2844124164 7.9977271953 16.1771549860 + O 5.7091829512 13.0910291784 7.7379790647 + H 5.5380785088 13.8512593738 8.3229146816 + H 6.5865872063 12.7075158592 8.0632787702 + O 16.5471735123 5.3773434705 0.8953546883 + H 16.8444675816 5.2233894533 1.7928848764 + H 16.6403326269 6.3348063148 0.6107973908 + O 6.5257518647 12.7876215965 13.2827995355 + H 7.3620702458 13.1248000376 13.6192933361 + H 5.8734737297 13.3801952769 13.7206842778 + O 15.4643992637 7.8194209801 5.0383490525 + H 15.9503125317 7.2428750050 5.6932493045 + H 14.9518439111 7.2265607957 4.4164282887 + O 5.1155188171 10.4419171102 2.0658645441 + H 5.2852407181 9.7593388502 2.7182664024 + H 4.3549297016 10.1058664679 1.4278757224 + O 4.9729549576 17.1060008446 3.4139040080 + H 5.1746062519 16.6044456450 4.2557626713 + H 4.2998762779 17.7848468292 3.6054119395 + O 1.0257795970 16.8444799636 3.2765034144 + H 0.7815733908 16.1676262841 3.9691916907 + H 1.5303661247 16.2754831823 2.6183744454 + O 17.1171071022 10.0794817477 15.9649600327 + H 17.4250087707 10.1964253090 14.9961245670 + H 16.5330218048 9.3350767402 15.8798189600 + O 18.1403381465 7.6546464550 2.8223639520 + H 18.1243166866 8.3608886220 3.4585349624 + H 18.5837671625 6.9411114399 3.3344792732 + O 13.5455241813 13.1737540377 18.6099870441 + H 13.9069524050 13.3826007780 19.5459255194 + H 13.6422359518 12.2474229372 18.3139317887 + O 5.3809140598 16.1229582318 8.5081360994 + H 5.7345095486 15.9405075682 9.4583399202 + H 5.0922053870 17.0618337623 8.3431131145 + O 11.1008200494 5.9193885835 13.9010402362 + H 10.6200427509 6.5553793971 14.5199043250 + H 11.0238324525 6.2628003247 13.0106880474 + O 8.8483505904 0.2213322557 6.1276751538 + H 8.2211027578 -0.0889395999 5.4053681117 + H 9.6948939260 0.3574371223 5.6755409758 + O 5.6774017563 10.1393624452 13.1671768647 + H 5.8041830970 10.3199498635 14.1319245136 + H 5.8366253585 11.0696320490 12.8484627503 + O 11.8562974352 18.2634090868 2.8711237144 + H 11.2016923370 17.6037830371 3.1350805802 + H 12.5145562968 17.6667029958 2.3605413697 + O 11.1443945378 15.1870654142 18.8651920075 + H 11.7445180824 14.4941468362 18.4933265458 + H 10.2639783560 15.2021926245 18.2834117583 + O 7.4581595899 15.0737857971 2.1564244722 + H 8.4267522330 14.7706054479 2.1375740802 + H 7.0463403273 14.6583374877 2.9428091848 + O 15.9859096645 7.6442898017 9.4217405323 + H 15.1805020614 7.7001350603 10.0466865351 + H 16.6783139890 8.0608713437 9.9675644777 + O 7.3733482894 12.2140543514 2.0181276604 + H 6.8796078508 12.9829710749 2.3314910031 + H 6.9268884158 11.4039314975 2.3935301955 + O 1.0373000954 12.1415138855 8.5265907265 + H 1.4822613854 12.6953530264 9.1684732945 + H 1.0491528905 11.2766554555 8.9456802695 + O 3.4976055039 1.9402114734 11.5183399720 + H 4.3672531571 1.4308502055 11.6288557445 + H 2.8808939428 1.1736234874 11.5530962726 + O 3.0439159393 9.7482414477 15.8148484013 + H 2.7433613637 10.6953778893 15.9421831704 + H 2.7234362597 9.2126678091 16.5989154086 + O 12.7451363975 11.8792153816 3.5467723147 + H 11.9162009724 12.0831960312 3.9598620779 + H 13.1012516702 12.8004121768 3.2036855191 + O 16.9177564972 4.9423111942 3.6006661898 + H 17.1646358256 3.9593092691 3.7761548691 + H 15.9455443577 5.0150515348 3.5509534486 + O 5.3175073607 2.6780606661 17.4056162679 + H 5.6508237605 3.1228223403 18.2416988400 + H 4.3774988795 2.5537312781 17.5821817070 + O 4.6813269802 4.4001070928 3.1110468539 + H 4.5684331729 5.2270635849 3.7103621659 + H 3.7959722158 3.9427374961 3.1642900330 + O 11.6865872785 6.0706479768 1.8789208822 + H 11.8782824138 5.4095140961 1.1705936535 + H 10.8263289757 5.7285466408 2.2486154248 + O 12.6381813797 8.0569173158 15.7051645206 + H 11.6695435706 7.7835661661 15.9407997941 + H 13.1531580436 7.3485289371 16.1217389255 + O 2.1190841485 12.0361780263 17.1841690748 + H 1.5800232926 12.8225989048 17.3681315512 + H 3.1049034460 12.2571068656 17.2730802509 + O 6.1634883953 9.3610206724 4.4284113173 + H 5.4358981682 10.0052038484 4.5751919901 + H 5.6527513149 8.5613613629 4.5079911919 + O 12.5850835067 1.7490594833 16.7003927457 + H 12.5934823400 2.3212794881 15.8204800907 + H 11.6968333117 1.3565884205 16.8775160746 + O 15.8903861674 18.6832723941 1.0687353261 + H 15.5065619964 17.8266013947 0.8878465386 + H 15.4501793321 19.3783084009 0.4849901631 + O 7.6333006032 12.0997192356 5.5792073923 + H 8.5181863868 12.2218312046 5.3081001234 + H 7.5919300142 11.1279870976 5.7234887164 + O 9.4089877022 4.8557427983 17.6052301711 + H 9.7540535167 4.4333760187 18.4108323879 + H 8.8794527414 4.2003818514 17.0729646693 + O 11.2352868399 2.8099854764 3.9645008829 + H 11.4545050296 1.8531447996 4.1853333782 + H 11.9674316442 3.3683027078 4.2581987800 + O 18.6487914841 16.4067279790 6.8141705451 + H 17.6556487367 16.4298674714 6.5792867364 + H 19.0589251807 15.6146352610 6.3309658724 + O 14.6699752796 1.6819604790 18.3842100444 + H 15.2956340743 2.1032635619 17.7311103947 + H 13.8742908929 1.6742183703 17.7561087278 + O 16.3252724334 17.4082153843 5.7714830100 + H 15.3900349425 17.7138410383 5.7686281371 + H 16.6416592773 17.7294611398 4.8468828909 + O 7.9366042317 17.2106556311 10.5174552899 + H 8.1952410373 18.0579351130 9.9858945023 + H 8.6460643274 16.5538005343 10.4782446410 + O 18.0309856450 9.2584150738 10.8222217101 + H 18.9884194366 9.0011259011 10.9608533675 + H 18.0567871256 9.9274397249 10.1371290727 + O 13.9790963891 4.4633097886 0.4578820127 + H 14.8511447597 4.8747840171 0.7546772619 + H 14.2271833228 3.5603340747 0.2823638216 + O 3.1909693214 9.6056729884 5.0118432604 + H 3.4807910742 10.5446235546 5.3231130045 + H 2.5000365198 9.7634997197 4.3314786812 + O 8.2936510270 3.1257895110 7.2207919082 + H 7.6415375132 2.8418601894 7.9359780218 + H 7.8017586195 2.6596639217 6.4821476304 + O 11.2063991443 3.1904417116 0.5929748551 + H 11.7539005375 2.9282029487 1.3720783707 + H 11.9118830034 3.0834002643 -0.0322597635 + O 3.0279654413 7.9064447830 7.0255417909 + H 2.0764162786 7.9805629029 6.8465728945 + H 3.3690016103 8.3638160756 6.2336925451 + O 7.3065259270 18.6243958589 4.0337316286 + H 7.6948530183 18.8606016095 3.2025309931 + H 6.4073469239 18.3596190572 3.7105416026 + O 14.1161167591 10.6883320724 0.2353869171 + H 14.6826535878 10.0188210636 -0.1588554769 + H 13.4277594163 10.0635552369 0.6404670312 + O 1.0990089008 7.5570903340 12.4956705834 + H 1.1132232538 6.5870760311 12.4959388597 + H 2.1175323554 7.7066427035 12.5759969031 + O 11.7790015724 11.6160329181 16.2036632482 + H 11.9127403289 10.6646254331 16.1069077010 + H 10.9528389373 11.7523617300 16.7279709192 + O 8.3530967144 5.6459781049 7.4675027820 + H 8.3367754845 4.5769838211 7.2692408059 + H 9.2700840641 5.9618338587 7.3481833115 + O 7.7704701901 0.3203851042 14.4977786579 + H 8.1846742619 0.5168760603 13.6231978890 + H 7.9767098430 -0.6276472211 14.6173297272 + O 12.8996701311 4.3154504686 5.5790846836 + H 12.4210274935 4.8966296267 6.1977209375 + H 13.3355592290 3.5729603235 6.0673511504 + O 3.9951255587 6.4143998230 4.9397192867 + H 4.7850158482 6.3677509674 5.5240258081 + H 3.2866813161 6.7264580784 5.5044829139 + O 17.7905811724 2.2692100638 4.2806201518 + H 18.3510550969 2.2404510800 5.0832047755 + H 18.1769810334 1.4468957526 3.8203778376 + O 16.9555784486 6.2128277923 7.1741092953 + H 16.7134266350 5.2444734765 7.3054895778 + H 16.5120809942 6.7052174142 7.9896915915 + O 16.6219880205 14.4491080838 2.5598711744 + H 16.9019855802 13.4899002970 2.4839623791 + H 17.2052590383 14.9142699776 1.9040397341 + O 13.5894003155 7.9848717011 13.0879590258 + H 13.7843340095 8.9731294088 13.3923776980 + H 12.8308362137 7.7840384429 13.7434592187 + O 2.0505509088 14.8750451210 1.4131889790 + H 2.7007570100 15.0478804178 0.7040360322 + H 2.4748864926 14.1278714866 1.9393321861 + O 16.4593564234 2.4547627739 16.5569489001 + H 17.3100052833 2.7672964400 16.9705628292 + H 16.2593805337 3.0826442623 15.8576275678 + O 17.1519861283 10.6989619497 13.2745848956 + H 17.5481246758 10.1869309284 12.4946102080 + H 17.4762339381 11.6370157718 13.0237255777 + O 9.8169007343 0.5505563243 12.1841443298 + H 10.0811689723 1.4959883961 12.5429195602 + H 9.5471644918 0.7792564792 11.2848743034 + O 2.5413178547 6.8330123088 2.4067260297 + H 2.9253056408 6.9668575440 3.3016899061 + H 1.7944244269 7.4460915761 2.3731697048 + O 8.3677617186 9.5074912509 6.4894857833 + H 7.8835573567 8.8416079063 5.9768147901 + H 9.2778821018 9.1301982778 6.6206213788 + O 2.9259478501 15.2927171114 7.0862825047 + H 3.6198316994 15.0793281886 7.7333459069 + H 3.0711258877 16.2463708777 7.0739362677 + O 15.6933084440 8.1253608524 0.7293671360 + H 14.7802387256 8.2553618649 1.1304315235 + H 16.3701676691 8.6779580986 1.2035886076 + O 3.0737976767 3.3197080540 5.4621822404 + H 2.2494368354 3.1086365505 5.9480119120 + H 2.8700105136 4.2448155736 5.2293156550 + O 7.0129997179 13.0440667388 18.4892428362 + H 7.3260134077 13.9941053506 18.4901457417 + H 7.1006631757 12.7575749495 19.4118575923 + O 2.7041079659 0.5301533663 18.3172976761 + H 2.6186705531 0.6640483887 19.2726046285 + H 2.4814074670 1.4541564229 18.0112834804 + O 15.6755502706 5.0884415396 15.2865876452 + H 16.3130462198 5.7165411067 15.7086549143 + H 14.8753798647 5.5652224755 15.3798492687 + O 0.4535587785 9.9097231472 17.6044915023 + H -0.4243855569 10.0162927071 17.1015947743 + H 1.0009472738 10.6994765163 17.3119263706 + O 11.2570766284 6.1247898660 7.2579227275 + H 12.0146583411 6.2776434627 7.9338388610 + H 11.3663445482 6.8811926339 6.5946821492 + O 11.1168652637 15.7944787002 14.7154995863 + H 11.5535281404 14.9490125207 14.4247750746 + H 11.4927473915 15.8017106514 15.6081012140 + O 0.9165759408 14.6736892320 5.2016765538 + H 1.0749774971 13.7259296087 4.8491696966 + H 1.7408674843 14.8007380492 5.6622202607 + O 9.1709581849 12.0804407616 16.6347861214 + H 9.0746782316 12.7159417025 15.8620466216 + H 8.3817867597 12.3318934719 17.2717925637 + O 17.9901362621 9.9431662973 1.3786616137 + H 18.3544056944 10.1558671082 0.4855774550 + H 17.4182424819 10.6870125018 1.7038681533 + O 4.7054410231 12.8010302588 17.0488080675 + H 5.3908534068 12.9257841966 17.7553233477 + H 4.7747116052 13.3621094548 16.2695686364 + O 4.4223029010 13.9505673036 14.5841794220 + H 3.5488424240 13.6738458054 14.1428296112 + H 4.4393654402 14.9150270819 14.4378189544 + O 10.3809493374 0.2541140845 0.2269741489 + H 9.6139851758 -0.1993165401 0.6092905750 + H 10.1377604621 1.1815704759 0.2388427356 + O 1.2426369449 9.9958238923 2.7328761065 + H 0.3611821188 9.6729052573 2.3752341892 + H 1.6447437711 10.3587623151 1.9184000725 + O 10.7644017695 12.3265342004 5.5813010420 + H 11.0553684395 13.0470555230 6.1738491629 + H 10.7925523703 11.4221408722 6.1091248031 + O 0.4898228400 2.6542179172 6.8167291158 + H 0.5344472398 2.2558763608 7.7065505253 + H -0.1136974870 3.3794470685 7.0464251110 + O 13.0245629143 5.3267501074 16.9743625086 + H 13.4238419279 4.9553907004 17.7981113121 + H 12.0723538748 5.2430153733 17.1366386544 + O 16.5273014395 0.0489397666 14.3962307705 + H 16.0741864258 0.3394759617 13.5734366362 + H 16.4449446984 0.8223442575 15.0045350016 + O 17.5979991055 6.9484378842 16.5757308218 + H 18.1425267577 7.4056061135 15.8550007997 + H 17.9524540062 7.3223519396 17.4040705629 + O 2.0162663814 18.3481534627 11.2259972369 + H 2.4213365249 17.8386257704 11.9744269779 + H 1.6669504902 17.6739180903 10.5311588911 + O 0.3783017801 8.4680452945 14.9847551017 + H 1.0358670464 9.0978768613 15.3158285509 + H 0.6857568605 8.2372248729 14.0566483019 + O 18.8189165016 7.7003018275 5.8062775498 + H 18.3809912502 6.9369877545 6.2942497689 + H 19.3998903526 7.1648897064 5.2267075514 + O 11.1236732728 2.8135257509 7.8127222329 + H 11.6315023131 3.5033541259 7.3544300847 + H 10.2855280196 2.6329476620 7.3086952602 + O 11.7679097378 17.6922124963 12.5087366979 + H 10.9273879052 18.2292308219 12.5009264380 + H 11.5680935905 17.0462215923 13.2485819788 + O 8.1851329181 2.8014930217 11.1666175096 + H 7.8233168046 3.2197972020 12.0320986535 + H 8.6737993906 3.5771990577 10.7300474023 + O 18.7604714643 10.2891256002 6.2914740161 + H 18.9809665256 10.6093470723 7.1459372880 + H 18.8906158456 9.3167871261 6.2193112293 + O 17.2739913000 12.2047286960 8.5964075458 + H 18.2681413705 12.4457674228 8.3916855668 + H 16.9154626323 12.0918655282 7.6850760559 + O 14.5313919624 1.8852444234 6.1020424641 + H 15.2814457550 1.5109969847 5.5114141069 + H 14.3500865762 1.1804729861 6.8377433352 + O 17.0760413524 12.2048902943 18.0056497710 + H 16.1484976142 12.5713886476 17.9300475319 + H 17.1422077242 11.7944148548 17.0646116393 + O 12.7288194828 8.6341349583 1.5599111555 + H 12.9352197990 8.8214770846 2.5318808946 + H 12.1665680080 7.7798145893 1.5220443135 + O 18.9094155433 4.1765352052 9.0459966939 + H 19.1700912245 3.2972567809 9.4512852128 + H 18.4052707860 4.6875277803 9.7118237153 + O 4.5631949449 16.7235669384 16.5867124977 + H 4.5856251170 16.3771713986 17.5756357069 + H 3.7877532799 17.3348378877 16.5345393772 + O 6.7128778247 1.0909805501 1.0033304123 + H 7.0323596421 2.0716403552 1.0007269142 + H 6.1506538642 1.0649777530 0.2150004428 + O 7.4688502570 6.2966186044 1.4100979481 + H 6.8661004011 6.2696322567 2.1466236627 + H 8.2591847189 5.8909559978 1.8075890271 + O 6.0231378492 0.5744962462 11.7534961744 + H 6.2888995472 -0.2728840781 12.1701905976 + H 6.7631380983 0.9073947359 11.2584302307 + O 14.0875801823 14.2461874381 2.0437086640 + H 13.6744421750 15.1007038521 2.1410326519 + H 15.0894946198 14.4307552143 2.3104768362 + O 9.4018960916 4.8793529896 10.2442543862 + H 9.0403431252 5.1648717148 9.3455345532 + H 10.3603304701 4.8983268598 10.0765688868 + O 6.3432119974 6.7637794382 6.2845555209 + H 7.1213963349 6.2591423233 6.7378582464 + H 5.9894892255 7.3741587075 6.9438197303 + O 3.8446491341 0.1284849942 5.2157144543 + H 3.6912635026 1.0027031324 4.8365843758 + H 2.9248687236 -0.2098276575 5.5386748274 + O 3.5276884600 17.1934096228 13.3044173001 + H 3.4610065782 17.8001593148 14.1544574870 + H 4.4473337798 17.2808344489 12.9351883313 + O 12.1317824596 2.5583380704 10.2716317810 + H 11.9012619540 2.6943168951 9.2616013781 + H 11.3337662693 2.7628170231 10.7906446924 + O 18.8942466825 15.8498652703 13.0437010022 + H 18.9966320170 16.7457415526 13.5844685015 + H 18.3575702491 16.2803852846 12.3006618184 + O 6.6381409858 2.3572282809 9.1385168473 + H 7.1044227733 2.6003044293 10.0006817690 + H 5.6501463805 2.2826273936 9.2643481890 + O 13.8825198583 15.0576703635 16.7061495267 + H 13.8371846346 14.4120309540 17.4227661038 + H 13.7900450055 14.4338413485 15.9855562001 + O 10.8295007519 16.1789439694 4.3418478709 + H 10.0835221393 16.0456771735 4.9664311473 + H 10.7530891402 15.5007487820 3.5953929311 + O 10.3134452325 15.7128831604 9.6811500017 + H 10.5513592186 15.1106131094 8.8909714881 + H 11.0890996333 15.6386002686 10.2455356338 + O 0.7617707621 16.7443581636 9.3944619948 + H 0.5413214671 16.8340149158 8.3878108920 + H -0.1464086911 16.6287798325 9.7471218858 + O 16.1672264876 14.4514505174 5.3500580032 + H 16.3023750020 14.2014898862 4.3900127354 + H 16.1119603344 15.4238450415 5.2624115654 + O 0.3300552245 4.4830228005 12.1016078602 + H 1.2029044239 4.6991865727 11.6462175936 + H 0.2217168929 3.4458553153 12.2278636618 + O 6.8876760130 7.4009153705 17.9747678953 + H 7.0372742594 7.0333905083 18.8774440445 + H 7.5651700830 8.1317672757 17.8005547198 + O 6.2080913006 3.8701459608 0.5127836401 + H 6.7034258328 4.7321514138 0.3515840320 + H 5.6916940339 4.1144960746 1.3329180092 + O 15.7002733750 3.8019495221 7.8074955127 + H 15.2881217500 3.1038558597 7.2107475647 + H 15.2983769339 3.6672188674 8.7349855433 + O 11.5991508186 13.3434366858 11.3144633950 + H 11.6723584483 13.4803540699 12.2391350695 + H 12.5136564376 13.0628805903 11.1059828810 + O 17.9486759425 13.2137929184 12.5816528805 + H 17.7844615302 13.7406618447 11.7965342515 + H 18.3959852603 13.8284668414 13.1771590609 + O 13.6682544066 13.6112498502 6.0952371509 + H 13.4775471666 12.7959878338 5.5854992358 + H 14.6630225467 13.8509269372 6.0615737831 + O 6.0342044719 13.6775136320 4.2262576147 + H 5.8574621032 14.4101834330 4.8904996737 + H 6.6157780322 13.1155895588 4.7315443131 + O 2.4424070053 10.0428381291 10.4143309366 + H 3.0470948797 10.7010978278 10.8675654356 + H 2.8907701429 9.2437527909 10.9203245060 + O 2.6163797778 5.3777970725 10.8942267787 + H 3.4949758729 5.1271505423 11.2529093436 + H 2.6740642645 5.0968710102 9.9014880521 + O 1.7428004400 15.0867800881 17.3887731959 + H 2.7017161172 14.9798835441 17.2591178551 + H 1.6766223746 16.1279862625 17.3801533782 + O 17.8088414567 18.7060720550 3.2234914406 + H 18.5727171190 18.0143061596 3.2198034215 + H 17.4541657362 18.6708817303 2.3241073309 + O 12.9309028913 1.3799034368 1.7064262932 + H 13.4798356187 1.3672767525 0.9164722962 + H 12.1598686678 0.7901008689 1.5135491495 + O 13.1621102083 16.8311513834 0.9335994664 + H 12.5524343728 16.3746022382 0.2590805554 + H 13.9255396812 17.0456887370 0.3524937526 + O 17.3262825369 17.2858413245 10.9456143447 + H 16.4772799839 16.8722477691 11.3096904467 + H 16.9975157193 18.1675850308 10.6622661681 + O 4.4000316577 18.3301799302 7.9414629834 + H 4.4452694680 18.8391847710 7.0538020415 + H 4.2592450634 19.0774527048 8.5350010619 + O 11.8931858588 17.2735088141 6.9126111500 + H 11.9290406680 16.7783380572 6.0701466600 + H 10.9399948087 17.0796536246 7.2222412096 + O 8.5101795143 0.4087365152 9.0321066502 + H 7.7167754053 0.9232509923 9.3152747277 + H 8.5352566145 0.3618664117 8.0365198942 + O 13.8728102888 5.9060229499 8.2351629710 + H 14.6099951163 5.3283582854 7.8219718388 + H 14.0128496170 6.0338610222 9.1682393761 + O 19.0283239674 7.4993351522 0.2374109924 + H 18.6220931214 7.8933459100 1.0976913748 + H 19.1602287783 8.4012268176 -0.1955459579 + O 13.5784953412 0.1526172630 10.9818182635 + H 13.0467186270 0.9496620129 11.0216581067 + H 13.0875613953 -0.4909588821 11.5870350272 + O 1.7542894710 17.7371206267 16.7868547602 + H 1.2390171878 18.0337330713 15.9949078387 + H 1.8247784434 18.5304511922 17.3758842306 + O 3.9973530103 8.4068637467 12.1324729251 + H 4.6040428367 8.1975478864 11.4056166683 + H 4.4145481123 9.1172182266 12.6414914369 + O 4.0055173684 13.1456371404 2.1654678216 + H 4.2989149357 13.4050444976 3.1039918294 + H 4.2682559442 12.1426424257 2.1011448047 + O 15.9167752077 2.7178199870 12.9958852634 + H 15.4479428174 2.9887105300 12.1933029294 + H 16.0720705597 3.5006155360 13.5217885985 + O 0.2320064117 18.5264475946 14.2475744141 + H -0.7491761669 18.8293131314 14.2841926541 + H 0.4531192236 18.9664835694 13.4172030837 + O 2.3473722166 3.2737254504 17.7514167964 + H 2.1987653250 3.9770129699 18.4083075025 + H 1.6295031161 3.3979092991 17.1110312489 + O 14.9661263256 0.2155459711 3.7845980310 + H 14.1210205125 0.4614172659 3.3916341550 + H 15.4521362293 -0.0834637093 2.9531499112 + O 3.6570194465 2.4737148018 9.1509942658 + H 3.5596233922 2.4954404217 10.1664839885 + H 3.3732065030 3.3388686621 8.7801631750 + O 11.2424274760 0.2248843632 4.9963077312 + H 11.7129267674 -0.1627551782 4.2489148953 + H 11.6066500355 -0.2583074813 5.7814052250 + O 6.4829834696 2.6954121609 5.2971974827 + H 5.7459018142 3.2830957447 5.1010740185 + H 6.3263878090 1.8687743631 4.7965667544 + O 14.5117882010 10.6197541533 13.5796181134 + H 14.3071561216 11.0535641026 12.7382053245 + H 15.5065064084 10.4336873614 13.5517660848 + O 1.2083247214 18.4924641196 6.0960389804 + H 0.7281941533 19.2095460493 6.5579490311 + H 0.6942433332 17.6634740595 6.3489123114 + O 18.4910847032 1.9073083962 12.3639242900 + H 17.5329243956 2.0876795610 12.6761167588 + H 18.3767984254 1.8426601260 11.3957578515 + O 14.7538668493 3.3944083812 10.4285986962 + H 14.4094313588 4.1748658655 10.9634796709 + H 13.8151095487 2.9587738925 10.3448246920 + O 3.9556277653 12.0568267037 6.0188666012 + H 4.5691371472 12.4357120898 6.7060700570 + H 4.3685042108 12.4243283941 5.2375767173 + O 9.1859098839 16.7604505449 6.9551001371 + H 9.0493299588 17.7254202430 6.6899468357 + H 8.9362552173 16.6304498222 7.8848438591 + O 16.3386520028 14.4005745144 10.2159682539 + H 16.9441816005 13.8866193660 9.6116726008 + H 16.2540428433 15.3186623957 9.9334914232 + O 16.2060013080 0.8499761971 10.7666704598 + H 15.2529656012 0.6088638133 11.0485802047 + H 16.1422962260 1.4322213294 10.0150996395 + O 2.3337354682 14.2633421594 9.8185612433 + H 2.2065308089 14.4071153910 10.7765086407 + H 2.0830013164 15.1652124319 9.4751831667 + O 12.7338965597 3.5791867037 14.8088273445 + H 13.4961985803 3.8065301919 14.2554331336 + H 12.8484716327 4.1515045032 15.6444691393 + O 7.8260364326 4.3034058855 13.3352803671 + H 7.8769163941 5.2536349824 13.4063557288 + H 7.6858868053 4.0490189444 14.3395563610 + O 1.0837177534 1.5995336320 9.2390765842 + H 2.1748912603 1.7651835551 9.1862306947 + H 0.9667711661 1.0208044936 10.0036853305 + O 2.5315898181 4.8859769303 8.3067241258 + H 1.5068837850 4.7998964277 8.2812085839 + H 2.7582828355 5.6510522758 7.7516228827 + O 12.0900240109 13.4423431909 14.2419853621 + H 11.7426950515 12.6610581584 14.7940763209 + H 13.0087096938 13.1723689870 14.1398975518 + O 8.3040697842 9.3420933682 16.5671902372 + H 7.4718110176 9.7755838928 16.2078091839 + H 8.8670383732 10.1311093063 16.6457310630 + O 16.3000945619 10.4779952867 5.0236862177 + H 17.0878614986 10.5973729449 5.5906525680 + H 16.0522901900 9.5618483450 5.1803683375 + O 8.7673797261 14.1596132226 14.2762338068 + H 8.2931463238 14.9830060017 14.5446416587 + H 9.6983519034 14.4697732392 14.1930218378 + O 5.1765384011 14.5976704818 10.9417063600 + H 5.6976913830 13.7874273865 11.1370629856 + H 4.2866367625 14.2536573464 10.6200504021 + O 4.4544710765 0.3454093853 15.0588656180 + H 4.5736008337 0.6317355778 15.9648903215 + H 5.1993521052 0.8152573967 14.6299198757 + O 15.6757690634 16.3210462055 18.6825433263 + H 16.5436466685 16.5039458589 18.4066185570 + H 15.2582855214 15.8522145781 17.9725092917 + O 14.7027453290 5.4335058265 12.2904125575 + H 15.6802726878 5.6606150823 12.3182547032 + H 14.3435209623 6.3573976615 12.1629036779 + O 10.6406647362 3.2137458883 13.0343782161 + H 11.3097113072 3.5373718105 13.6845785880 + H 9.9777662706 3.9381858397 13.0787873579 + 632 + i = 55, time = 55.000, E = -3626.0342828960 + O 11.7114192030 10.9490169548 9.6777241506 + C 12.9704289779 10.2917005756 10.0035451413 + H 13.1544953205 10.4104054063 11.0541391455 + C 10.7682803061 10.0685361299 10.3970211061 + H 10.8383121467 10.2126396831 11.5100150236 + H 10.6407376510 8.3996492314 9.1232617969 + C 11.1571030189 8.7194985299 10.0631740672 + O 10.8416662467 7.7492998721 11.0898432345 + H 9.8791305736 7.5710996340 10.8611881001 + C 7.1955443124 10.3573164864 9.5143050342 + N 7.6408685181 11.6393112153 9.3161524823 + C 8.9246502707 11.6522682466 9.5940156404 + H 9.6658178174 12.3991274252 9.4082670156 + N 9.3804741722 10.3865847413 10.0093653847 + N 5.8450259630 8.4138521836 9.5506029863 + C 6.9648048684 7.7284657431 9.9338830315 + H 6.8385133383 6.7019929425 10.1618129001 + N 8.2179330139 8.1603892534 10.1940308826 + C 8.2454081461 9.5690708118 9.9728630252 + C 5.9679993241 9.6848901568 9.2965918291 + N 4.8431218201 10.3760532283 8.8891991719 + H 3.9008550542 9.9502289434 8.8735083135 + H 4.9245551617 11.4065078459 8.6346048145 + H 12.7887182166 8.5159260958 8.7151596022 + C 12.6824961727 8.8539254126 9.7453999360 + O 13.5184203656 7.9669392598 10.5674046515 + H 13.2551464438 8.1741098386 11.5667994229 + C 14.1066160107 10.8841718836 9.1794144132 + H 15.1407084175 10.5220190118 9.3977218325 + H 14.2461410715 11.9120560925 9.5663688265 + O 13.7846977681 10.7208699577 7.8406494821 + H 13.8835033707 11.6203461854 7.4728353524 + O 15.6156382236 16.5292206366 15.2164987710 + H 14.8261411304 16.5310769788 15.8013340238 + H 15.7052642954 17.4477829053 14.8733801378 + O 2.3841325349 14.6612766846 12.6671778679 + H 2.8292932690 15.4961575414 12.9794482245 + H 1.3923111930 14.8818024194 12.8215854120 + O 9.2586693220 4.6569528533 3.0921105983 + H 9.8536693338 3.7894388497 3.2419058578 + H 9.2061170569 4.9993240724 3.9917441659 + O 15.3775199964 13.8460172815 14.6287062249 + H 15.8497740162 13.6171489204 15.4482587592 + H 15.5911227231 14.8569984715 14.5357399354 + O 0.7466360424 12.0365534025 4.5931367041 + H 0.3123256374 11.4410417782 5.2982033188 + H 0.7437141318 11.4858092738 3.7898053971 + O 0.8231301669 5.4583827965 4.4583881335 + H -0.0405555602 5.0223867303 4.4100429090 + H 1.3150168427 4.9909058372 3.6813603186 + O 6.7908060214 16.4528038309 14.9079255129 + H 6.5081210171 16.6347325780 13.9619532025 + H 6.0382102105 16.7048861775 15.5715811293 + O 18.0074982501 4.3598734363 17.9110203337 + H 17.3994927729 4.7821263383 18.6107474009 + H 18.4141671475 5.0738181028 17.3993290476 + O 1.8375109168 5.3527575796 0.2398853522 + H 1.0983321026 6.0522446119 0.1276093586 + H 2.5208867624 5.6931823304 0.9302216711 + O 17.2397890993 6.3235995540 12.1723183928 + H 17.2269782789 6.8483300260 12.9686404979 + H 17.9679704045 5.5570670050 12.2472490007 + O 11.2145418829 7.2494717826 4.8077108725 + H 11.4453088162 6.5222551117 4.2011539760 + H 11.6778152382 8.0388076926 4.5115117094 + O 3.0667973282 9.7231824436 0.5364068428 + H 3.4869620952 9.0261576524 -0.1278296701 + H 2.9573771190 10.4282838723 -0.1154686623 + O 18.7936376130 1.9773679261 1.1007725040 + H 18.1781004107 2.4501396471 1.6536426729 + H 19.1483264569 2.6201782921 0.4968988818 + O 14.1720089320 18.6300260235 8.0405680965 + H 14.1218622171 18.4880796203 9.0324655553 + H 13.3040388578 18.2743139562 7.6754215101 + O 8.6811698928 15.3966570827 17.7963536802 + H 8.5476528715 15.4758984759 16.8257696957 + H 8.6240334047 16.3781673387 18.2277895572 + O 14.6086840755 13.4441959834 12.0858961257 + H 15.4118581288 13.4444337330 11.5410087235 + H 14.9437205777 13.1951968227 13.0294633165 + O 14.3973444795 5.3975641842 3.6390745587 + H 13.8457368220 4.9957951492 4.4391759136 + H 13.8237842477 5.3872395604 2.8307613288 + O 4.6853822141 15.6138324631 0.2905339124 + H 4.8245016468 14.7011115521 0.5861802052 + H 4.7576291619 16.1583264276 1.0917237466 + O 5.7617983064 10.4544777904 16.1306974234 + H 4.8976041971 9.9270192671 16.3006080626 + H 5.4271326706 11.3405744160 16.4151778480 + O 9.8593040163 14.3190059000 2.2061195045 + H 10.5691015076 14.5744601614 1.5655131582 + H 10.0149635622 13.3785975684 2.4121036585 + O 4.2882720426 7.8739139909 18.0212129576 + H 5.3893788610 7.6098140080 18.0462780808 + H 3.8614024675 7.0436187747 18.2676172195 + O 18.3833439316 14.8737847630 0.5600510344 + H 18.4101824728 13.9680928357 0.3108802847 + H 19.2901765043 14.9911299336 0.9877628867 + O 11.3679583980 9.6313025962 6.8943823710 + H 12.0297513690 9.4757561617 6.1733036040 + H 11.9491847987 10.1120429600 7.5819310339 + O 7.5997149348 3.1165030070 15.8272863396 + H 7.7738964761 2.1517028378 15.7783615620 + H 6.6693984336 3.0761003158 16.2182168910 + O 5.9274794633 16.7353276584 12.1851595402 + H 5.4924016471 15.9115300221 11.6920177231 + H 6.7074148744 16.9470484999 11.7025169191 + O 2.1026434750 3.5254115353 2.6905452562 + H 1.8851964294 3.7654710428 1.7894841040 + H 1.9831813408 2.5465955454 2.5691404782 + O 6.1701371178 15.9206149617 5.7002163447 + H 5.9500725251 15.8445303617 6.7141612233 + H 7.0018721959 16.3948051699 5.7266753450 + O 1.7871676082 0.8166584312 2.3125615225 + H 1.5838754191 -0.0663931917 2.6499457063 + H 0.9966594499 0.9339863309 1.7073464517 + O 16.1785869153 11.4827363000 2.3370877728 + H 15.7203126698 11.1132219505 3.1910300716 + H 15.4868733866 11.3234170896 1.6423962258 + O 11.7824408824 13.8694437358 8.0432622418 + H 12.2042344994 13.6542091005 8.9236003080 + H 12.5296248387 14.0086805019 7.3917096605 + O 13.1975457144 9.4066103748 4.5934003850 + H 13.3616499775 10.3467237529 4.3353265697 + H 14.0349957300 9.1157383105 5.0647856369 + O 14.7329383258 16.1993003803 11.7773927911 + H 13.8527495721 16.4075288318 11.4040969456 + H 14.6523760516 15.2420762924 12.0026741652 + O 8.1240446133 17.4088100792 0.5470830009 + H 7.3756744409 17.9251657302 0.2633467337 + H 7.7651599468 16.7787158211 1.2296951160 + O 9.9124331371 7.2264946295 16.0279996618 + H 9.6032805492 6.4944030847 16.6523942358 + H 9.2500228297 8.0123580276 16.1946830260 + O 5.7047853844 13.0945834349 7.7381284635 + H 5.5366609734 13.8609625849 8.3517802490 + H 6.5970075338 12.6773573975 8.0798185536 + O 16.5446391363 5.3822170673 0.8953334231 + H 16.8789134150 5.2509930969 1.7653121498 + H 16.6701399515 6.3362620786 0.6057238423 + O 6.5277144646 12.7894152227 13.2745420741 + H 7.3641627690 13.1379422360 13.6208069786 + H 5.8681085680 13.3593097273 13.7025193877 + O 15.4606529192 7.8222469394 5.0361366685 + H 15.9525149116 7.2730923038 5.6710979024 + H 14.9821104913 7.2372304672 4.4124555546 + O 5.1189184365 10.4385031874 2.0661955707 + H 5.2826461577 9.7650402385 2.7163938232 + H 4.3446780853 10.1068865629 1.4597385852 + O 4.9707557646 17.1058588618 3.4073774075 + H 5.1968938623 16.6181669742 4.2371671988 + H 4.2883410061 17.7622759638 3.6084436699 + O 1.0242928691 16.8435092051 3.2804461442 + H 0.7885904111 16.1772411738 3.9959465836 + H 1.4840330458 16.2754648258 2.6116580954 + O 17.1153335955 10.0744162896 15.9638850503 + H 17.4222762278 10.2025702227 14.9806599811 + H 16.5341032996 9.3205372688 15.8889524630 + O 18.1445587406 7.6470934722 2.8241439546 + H 18.1098005178 8.3786360447 3.4534140328 + H 18.5293326700 6.9367306655 3.3167508018 + O 13.5378814755 13.1714728695 18.6123551904 + H 13.8997569157 13.4017551175 19.5499962499 + H 13.6481719016 12.2414243955 18.3275914344 + O 5.3787962228 16.1215410054 8.5126424366 + H 5.7722101544 15.9600747831 9.4278192285 + H 5.1106733153 17.1086602323 8.3318874189 + O 11.1066655843 5.9233969945 13.9044961693 + H 10.6273951444 6.5413978239 14.5161093887 + H 11.0387113393 6.2776978352 13.0220430126 + O 8.8446164152 0.2171067551 6.1270642225 + H 8.2303535545 -0.0649534962 5.4038798333 + H 9.7180290912 0.3315987760 5.6903454173 + O 5.6844708778 10.1418264651 13.1702957862 + H 5.8128802368 10.3091770199 14.1310749742 + H 5.8307101456 11.0659326829 12.8575631845 + O 11.8499104546 18.2578853755 2.8669811200 + H 11.1906065822 17.6252107249 3.1349159148 + H 12.4845520996 17.6706710173 2.3616335350 + O 11.1373601841 15.1785259867 18.8750016390 + H 11.7240766101 14.4942870812 18.4869521340 + H 10.2695531688 15.1933618272 18.2835650339 + O 7.4559044351 15.0773507211 2.1585849594 + H 8.4006105819 14.7572086804 2.1389407478 + H 7.0537010801 14.6469399879 2.9217233550 + O 15.9828307571 7.6488467772 9.4240185046 + H 15.1862612705 7.7259575039 10.0233080534 + H 16.6820694820 8.0600625165 9.9541615743 + O 7.3761872119 12.2143595626 2.0136962196 + H 6.8917008087 12.9954976274 2.3337930522 + H 6.9299147579 11.4276242611 2.3795094980 + O 1.0378229013 12.1376702322 8.5375767169 + H 1.4776237643 12.7131397525 9.1697432523 + H 1.0581862855 11.2729991449 8.9764472898 + O 3.4941472699 1.9343627576 11.5195077000 + H 4.3566556787 1.4440369147 11.5850733107 + H 2.9014701288 1.1460355857 11.5658081831 + O 3.0381266008 9.7463995771 15.8147284926 + H 2.7562022860 10.6987966073 15.9255315301 + H 2.7305354987 9.2235471654 16.6008041338 + O 12.7440715534 11.8777498297 3.5461954949 + H 11.8856259522 12.0779064924 3.9526570391 + H 13.0743936619 12.7703751794 3.2101334889 + O 16.9135269383 4.9297335922 3.6078612918 + H 17.1453594828 3.9509994682 3.7851493627 + H 15.9380783081 5.0006771218 3.5637291089 + O 5.3237761649 2.6795489313 17.3994715672 + H 5.6668670213 3.1014780285 18.2377452097 + H 4.4025506264 2.5665746725 17.5789125608 + O 4.6737849239 4.3934805438 3.1081251312 + H 4.5497965281 5.2357936574 3.6856222238 + H 3.7842620187 3.9534339108 3.1394819827 + O 11.6830095105 6.0730721644 1.8726277722 + H 11.8856602056 5.4370289517 1.1775010653 + H 10.8177100229 5.7357879578 2.2393089708 + O 12.6444887260 8.0624398867 15.7068760777 + H 11.6596642955 7.7750975920 15.9316977929 + H 13.1915446184 7.3356453553 16.1155667556 + O 2.1230529282 12.0278202664 17.1912680420 + H 1.5875486202 12.8246333082 17.3702138380 + H 3.1203100882 12.2571652998 17.2644624574 + O 6.1562880172 9.3654809942 4.4351473630 + H 5.4020617180 10.0128232237 4.5585740438 + H 5.6723707086 8.5769668946 4.4697731812 + O 12.5850203491 1.7468904410 16.6982759340 + H 12.6051558100 2.3243906361 15.8327228620 + H 11.6938994815 1.3476713927 16.8743616428 + O 15.8964776256 18.6787269936 1.0728566696 + H 15.5073366255 17.8282124350 0.8845251686 + H 15.4428185903 19.3905560588 0.4764196120 + O 7.6326845386 12.0936897686 5.5837494164 + H 8.5244309647 12.2335207811 5.3036194940 + H 7.5935934907 11.1569454196 5.7641787130 + O 9.4119211046 4.8543093532 17.6022471341 + H 9.7377975223 4.4387111359 18.3998488390 + H 8.8931011387 4.2179571437 17.0828439530 + O 11.2298093844 2.8144528034 3.9611484923 + H 11.4405130706 1.8700566453 4.1985031297 + H 11.9493925539 3.3526373110 4.2746733219 + O 18.6492631815 16.4123580785 6.8128265991 + H 17.6619993412 16.4405612456 6.5567794792 + H 19.0390560782 15.6053076798 6.3044388853 + O 14.6694863579 1.6877075134 18.3854423095 + H 15.3174090210 2.1523873877 17.7472387884 + H 13.8595983209 1.6951669132 17.7596902241 + O 16.3203115863 17.3995527224 5.7729958847 + H 15.3879808277 17.7242640450 5.7705475885 + H 16.6534862580 17.7232939080 4.8737024363 + O 7.9345570810 17.2082553640 10.5142694070 + H 8.2024592206 18.0698729664 9.9912782961 + H 8.6479973170 16.5779591909 10.4764432827 + O 18.0405275968 9.2566760267 10.8194054056 + H 18.9938383020 8.9525306248 10.9642998166 + H 18.0806246182 9.9124619442 10.1617377435 + O 13.9792973170 4.4667546785 0.4572121311 + H 14.8494368172 4.9038877622 0.7465353274 + H 14.2380092845 3.5462219095 0.2687861937 + O 3.1957910173 9.6156386875 5.0125668927 + H 3.4707493110 10.5601300874 5.3066219132 + H 2.4916310031 9.7525724817 4.3434397206 + O 8.2848660817 3.1289463930 7.2234384408 + H 7.6576969082 2.8511413928 7.9538505462 + H 7.7958173054 2.6619865984 6.5094227029 + O 11.2078049826 3.1882789356 0.5964777040 + H 11.7240822609 2.9004487540 1.3588924494 + H 11.9113416752 3.0844159957 -0.0213148130 + O 3.0281099533 7.9039500345 7.0215272513 + H 2.0667554398 7.9717631888 6.8306386491 + H 3.3952975306 8.3839351039 6.1993343000 + O 7.3062255254 18.6326108678 4.0276394202 + H 7.6925675852 18.8575373489 3.1865327495 + H 6.3792513033 18.3297021502 3.7050484808 + O 14.1126006302 10.6832026933 0.2296217876 + H 14.6998355873 10.0214888406 -0.1524642613 + H 13.4460413430 10.0800459652 0.6247268688 + O 1.0981469675 7.5552685836 12.5029573030 + H 1.0762856556 6.5785678407 12.4711376116 + H 2.0877390945 7.6985163721 12.6033803924 + O 11.7803642413 11.6171906023 16.2022074378 + H 11.9045168614 10.6599744593 16.1141950757 + H 10.9684984220 11.7655199781 16.7144394267 + O 8.3598775687 5.6478351761 7.4672696466 + H 8.3405160822 4.6261774915 7.2925170035 + H 9.2882909164 5.9523502755 7.3455682328 + O 7.7732596945 0.3213689806 14.4917882292 + H 8.1826750438 0.4961110136 13.6122415742 + H 7.9595276156 -0.6204180358 14.6349514555 + O 12.8989268998 4.3067122782 5.5840142749 + H 12.4200686916 4.9122607638 6.1932023009 + H 13.3432707626 3.5806759148 6.0647625822 + O 3.9909097632 6.4129343350 4.9379278497 + H 4.8090648504 6.3670487958 5.5220970447 + H 3.2904313152 6.7388417719 5.5151780252 + O 17.7880703253 2.2655199703 4.2826958123 + H 18.3578809988 2.2455564652 5.0635559392 + H 18.1471779712 1.4680633163 3.8379921674 + O 16.9458718077 6.2158608845 7.1732963297 + H 16.6956216879 5.2589970633 7.2866224521 + H 16.5263845559 6.6925439771 8.0159744451 + O 16.6131642353 14.4481371404 2.5632063807 + H 16.8730754056 13.4859249345 2.4895616467 + H 17.2293952508 14.9346101360 1.8866601530 + O 13.5913959385 7.9836226162 13.0875512804 + H 13.7711862611 9.0036865207 13.3567362144 + H 12.8239602580 7.7893541503 13.7555374525 + O 2.0517831230 14.8731473487 1.4095940551 + H 2.6967297926 15.0185065307 0.6911414747 + H 2.4596782824 14.1245151289 1.9214998639 + O 16.4656240244 2.4490598089 16.5581182956 + H 17.3187193060 2.7655615124 16.9960519310 + H 16.2353832821 3.0935756890 15.8844780461 + O 17.1478828719 10.6989819642 13.2781481698 + H 17.5015385467 10.1783553457 12.4816319825 + H 17.4869162750 11.6628243371 13.0441732186 + O 9.8065700802 0.5493080377 12.1867656130 + H 10.1067173611 1.4696745696 12.5530533150 + H 9.5510430098 0.7967379132 11.2953562953 + O 2.5443530330 6.8372736365 2.4045471143 + H 2.9326792951 6.9556894373 3.2877248427 + H 1.7767557886 7.4189393220 2.3865525303 + O 8.3642133342 9.5063393100 6.4884549796 + H 7.8694898911 8.8413490670 5.9957379321 + H 9.2497321795 9.1416467510 6.5994937287 + O 2.9258580748 15.2918292915 7.0875383692 + H 3.6238164227 15.0843854693 7.7183906458 + H 3.0582862255 16.2445870491 7.0828562001 + O 15.6910921096 8.1247880290 0.7242429594 + H 14.8150082713 8.2396006307 1.1525038625 + H 16.3677229018 8.6589575094 1.1960011279 + O 3.0665914162 3.3218933912 5.4661911072 + H 2.2408882801 3.0998917606 5.9006563586 + H 2.8770365403 4.2507035320 5.2357814852 + O 7.0212723644 13.0495349313 18.4883875145 + H 7.3122997453 13.9984483879 18.4990240606 + H 7.0992460772 12.7289837750 19.4492633843 + O 2.7098970785 0.5309018183 18.3193843210 + H 2.5971071435 0.6608439673 19.2714054275 + H 2.4768205619 1.4449164933 17.9940391197 + O 15.6681657702 5.0925556176 15.2907767883 + H 16.2935883978 5.6882577087 15.7370836334 + H 14.8641913259 5.5795634577 15.3875343543 + O 0.4577784690 9.9060662771 17.6000076079 + H -0.4157733053 10.0114828210 17.0931202175 + H 1.0101602973 10.6829825801 17.3179361795 + O 11.2623005675 6.1226561342 7.2506986070 + H 12.0396271701 6.2822454064 7.9138153133 + H 11.3830999368 6.8581629896 6.5797864906 + O 11.1157789751 15.7917624874 14.7161518443 + H 11.5712796801 14.9254168781 14.3837204993 + H 11.4817173848 15.7958593585 15.6229174436 + O 0.9111041439 14.6720380631 5.2115538206 + H 1.0857548502 13.7100355306 4.8496726846 + H 1.7393203749 14.8176444056 5.6700704147 + O 9.1703434113 12.0821838431 16.6381915000 + H 9.0688085843 12.7076006902 15.8789998149 + H 8.3992735980 12.3312587487 17.2737490511 + O 17.9803046619 9.9445951884 1.3784568810 + H 18.3548907372 10.1175325867 0.5096979692 + H 17.4254091067 10.6976751312 1.6817522914 + O 4.7064140905 12.7932954548 17.0468500847 + H 5.4147966603 12.9157301347 17.7597688818 + H 4.7621397313 13.3602657601 16.2600711858 + O 4.4179730997 13.9497007965 14.5805669030 + H 3.5526341906 13.6720205329 14.1875866662 + H 4.4222123948 14.8962241342 14.4362688083 + O 10.3834425584 0.2575656754 0.2214312410 + H 9.6204186675 -0.2006302141 0.5937764586 + H 10.1487445523 1.1940757433 0.2312341239 + O 1.2374666826 10.0039231670 2.7290488091 + H 0.3260450629 9.6700979068 2.3816804232 + H 1.6132019646 10.3563548602 1.9303199029 + O 10.7683992602 12.3284103595 5.5865285294 + H 11.0498290924 13.0288635443 6.1719218944 + H 10.7774561993 11.4364811581 6.1079293829 + O 0.4903938885 2.6486892963 6.8166064704 + H 0.5239429543 2.2486519451 7.6877006697 + H -0.1029823716 3.3876794075 7.0631305986 + O 13.0284686734 5.3301729524 16.9727717604 + H 13.4587581884 4.9566974703 17.8008955776 + H 12.0619483433 5.2087561326 17.1072205652 + O 16.5253796414 0.0586159872 14.3976736726 + H 16.0787194207 0.3227435216 13.5963944653 + H 16.4384329319 0.8143896986 15.0071228059 + O 17.5979560977 6.9543384683 16.5723263939 + H 18.1353684428 7.3908493351 15.8682327206 + H 17.9727753955 7.3058658619 17.3881248048 + O 2.0187136940 18.3463873885 11.2239913705 + H 2.3890940176 17.8260200122 11.9769420758 + H 1.6817644098 17.6978830349 10.5331150080 + O 0.3716838061 8.4600739464 14.9778104029 + H 0.9968506753 9.0770468602 15.2897780251 + H 0.6861224854 8.2224345409 14.0719104576 + O 18.8206156196 7.7013097471 5.8069203301 + H 18.3847643940 6.9345848369 6.3083106181 + H 19.3880131883 7.1823146465 5.2287027572 + O 11.1181727796 2.8090703291 7.8124437602 + H 11.6359289599 3.4956387578 7.3561135482 + H 10.3021710983 2.6389186710 7.3088829229 + O 11.7684109505 17.6888865860 12.5136936997 + H 10.8944644266 18.2168469197 12.4785112613 + H 11.5787843048 17.0376213029 13.2266960297 + O 8.1830713742 2.7968073817 11.1613260452 + H 7.8109328820 3.2227141801 12.0338239596 + H 8.6832523609 3.5929778373 10.6896673138 + O 18.7573496760 10.2875095499 6.2891940188 + H 18.9767430420 10.6066709814 7.1572589290 + H 18.9312853000 9.2840801419 6.2446308587 + O 17.2769834517 12.2095744583 8.5976312503 + H 18.2577555083 12.4622906053 8.3870064295 + H 16.8861367787 12.1185158800 7.6919958851 + O 14.5332362016 1.8872741964 6.0995196203 + H 15.2841060862 1.5251118806 5.5378025095 + H 14.3453228214 1.1907165312 6.8463699905 + O 17.0714088859 12.2084208108 18.0092497485 + H 16.1436478960 12.5797594755 17.9264956810 + H 17.1355261422 11.7905067243 17.0781016667 + O 12.7297879449 8.6398905736 1.5597404781 + H 12.9132663501 8.8223491071 2.5106944814 + H 12.2084101490 7.7746446420 1.5124148437 + O 18.9109029342 4.1730902536 9.0435478024 + H 19.1661705739 3.3085760581 9.4381603162 + H 18.3978732390 4.6736813203 9.7057623408 + O 4.5615809500 16.7277412276 16.5835738548 + H 4.5943731217 16.3915718298 17.5725273621 + H 3.7944359847 17.3459402544 16.5425889449 + O 6.7110714061 1.0850577360 1.0010610168 + H 7.0329784741 2.0458587896 1.0290161784 + H 6.1540349873 1.0745234089 0.1969332550 + O 7.4633446281 6.2973176985 1.4060408648 + H 6.8660799864 6.2639534360 2.1577942461 + H 8.2645435150 5.9117025966 1.7908738892 + O 6.0278963561 0.5750402683 11.7537851617 + H 6.2908948601 -0.2626807281 12.1776316033 + H 6.7499712328 0.9228279272 11.2615585806 + O 14.0895658770 14.2425323349 2.0401250120 + H 13.7104556647 15.1312335490 2.1101177277 + H 15.1091950076 14.4113806158 2.2993276012 + O 9.4012342711 4.8846034399 10.2476971433 + H 9.0424247533 5.1734956662 9.3631943451 + H 10.3634162395 4.9008147526 10.1016418554 + O 6.3393898445 6.7569916553 6.2958470145 + H 7.1494122253 6.2742103728 6.7767299945 + H 5.9898343444 7.3944319112 6.9227774745 + O 3.8494675240 0.1255103833 5.2080479693 + H 3.7146959075 1.0113577278 4.8285297366 + H 2.9261429774 -0.1790398338 5.5512737408 + O 3.5289616320 17.1984304327 13.3049528028 + H 3.4555949080 17.7914270201 14.1559923904 + H 4.4443831374 17.2730940401 12.9250002554 + O 12.1279449282 2.5520594673 10.2715848231 + H 11.8897651178 2.7173767551 9.2379106249 + H 11.3246496930 2.7366341176 10.7660271654 + O 18.8921183877 15.8567577461 13.0371374359 + H 19.0025258633 16.7333085110 13.5808075147 + H 18.3691359870 16.2765951446 12.2639629556 + O 6.6386735479 2.3548811682 9.1334720386 + H 7.0833449667 2.5966093308 10.0432462261 + H 5.6731238867 2.2689684764 9.2730239737 + O 13.8875183439 15.0560939141 16.7034701472 + H 13.8447068491 14.3954700309 17.4487448514 + H 13.8096340950 14.4384575199 15.9870814856 + O 10.8264996655 16.1776915307 4.3434271624 + H 10.1050521804 16.0523889715 4.9907083871 + H 10.7650937369 15.5120182332 3.6378619698 + O 10.3156525396 15.7106442996 9.6852525407 + H 10.5381198130 15.1126344176 8.9180648731 + H 11.0889615272 15.6624745508 10.2569703396 + O 0.7588122112 16.7474914610 9.3956816786 + H 0.5578063121 16.8101562334 8.4088894146 + H -0.1521533084 16.6451710324 9.7349030631 + O 16.1658451093 14.4467876104 5.3462734510 + H 16.3016283999 14.2089230894 4.4079250298 + H 16.0715867336 15.4223056867 5.2674049070 + O 0.3213246884 4.4882500759 12.1041978303 + H 1.2076101399 4.6981025892 11.6505026125 + H 0.2397134261 3.4464712084 12.2269697197 + O 6.8932018373 7.4087889500 17.9779027433 + H 7.0805021386 7.0307805038 18.8492103833 + H 7.5699512609 8.0948969373 17.7708206749 + O 6.2042298148 3.8738746330 0.5139954343 + H 6.6806234100 4.7172702736 0.3536617708 + H 5.7141788335 4.1164682284 1.3363839842 + O 15.7019826867 3.8022530907 7.8025726971 + H 15.2950411754 3.1309642923 7.1784429424 + H 15.2879336452 3.6701601414 8.7615217052 + O 11.5970237989 13.3384796266 11.3148498406 + H 11.6574542434 13.4713889147 12.2569903390 + H 12.5229239797 13.0847264982 11.0937612569 + O 17.9502979904 13.2070085967 12.5799837782 + H 17.8306771353 13.7337957671 11.7800262525 + H 18.3774475413 13.8170315502 13.1861062872 + O 13.6668954389 13.6119502428 6.0953518432 + H 13.4860345434 12.8042011248 5.5906730279 + H 14.6738614870 13.8517318132 6.0395484935 + O 6.0305925006 13.6830251316 4.2235257792 + H 5.8624687735 14.4172642636 4.8805907074 + H 6.6143434352 13.1020617662 4.7249704929 + O 2.4432768950 10.0467095139 10.4117699396 + H 3.0725918373 10.6827094974 10.8810986863 + H 2.8782370364 9.2315865435 10.8941137953 + O 2.6265437673 5.3753448549 10.8940171826 + H 3.5324952273 5.1419572551 11.2106374419 + H 2.6617650060 5.1131822727 9.8917446458 + O 1.7444586589 15.0854784807 17.3853723866 + H 2.7143551783 15.0016915839 17.2454194543 + H 1.6588950204 16.1254840630 17.3588167816 + O 17.8100860118 18.7120326591 3.2219263818 + H 18.5806155524 17.9850785887 3.2305915704 + H 17.4223397760 18.6769699511 2.3214936468 + O 12.9287279276 1.3825522125 1.7071792674 + H 13.4605302170 1.3857361936 0.9070605349 + H 12.1940286431 0.7729923124 1.5324989009 + O 13.1606442979 16.8319481507 0.9298331869 + H 12.5510006893 16.3850541351 0.2685261708 + H 13.9152205073 17.0250343795 0.3653239308 + O 17.3169399965 17.2873473375 10.9341793032 + H 16.4896376514 16.8679687013 11.2740075066 + H 16.9893419484 18.1622022539 10.6436149377 + O 4.3958659280 18.3242545671 7.9416757687 + H 4.4660075342 18.8209935945 7.0455005657 + H 4.2647142618 19.0879493927 8.5363544427 + O 11.8891881666 17.2729838546 6.9221331429 + H 11.9249910710 16.7731311632 6.0854878554 + H 10.9381025338 17.0696375202 7.2413296495 + O 8.5092612782 0.4037034263 9.0378408344 + H 7.7179672028 0.9192205035 9.3205857867 + H 8.5467266901 0.3665999873 8.0645281481 + O 13.8726627166 5.9001805753 8.2401263746 + H 14.6119744266 5.3236097179 7.8220356299 + H 14.0169290917 6.0157499319 9.1704669960 + O 19.0328447327 7.4963103421 0.2303478149 + H 18.6124269610 7.8679350631 1.0757371700 + H 19.1651160406 8.3828022123 -0.1491942263 + O 13.5771343859 0.1520807092 10.9750836540 + H 13.0282395642 0.9400933976 11.0012481628 + H 13.0796533670 -0.5126681155 11.5640197678 + O 1.7610261139 17.7352289393 16.7891944881 + H 1.2403113240 18.0290625903 16.0172121387 + H 1.8341881661 18.5626786042 17.4091218376 + O 4.0025643043 8.4084381492 12.1346334805 + H 4.6117803937 8.2130181732 11.3837231987 + H 4.4046969307 9.1578568904 12.6747615448 + O 4.0105710512 13.1420888683 2.1653244864 + H 4.3099728764 13.4086588382 3.0883021367 + H 4.2570025706 12.1445185101 2.0930538873 + O 15.9222207627 2.7184282289 13.0037241353 + H 15.4305747084 3.0316393026 12.2223548157 + H 16.0818377194 3.4875510124 13.5343667395 + O 0.2292109473 18.5279951419 14.2461408629 + H -0.7297816948 18.8001013121 14.2962856335 + H 0.4380766339 18.9426208079 13.4070348023 + O 2.3492668740 3.2705455481 17.7483290210 + H 2.2124812073 4.0120385945 18.4136362663 + H 1.6278111352 3.3923880324 17.1039731334 + O 14.9677571568 0.2138696627 3.7865798034 + H 14.1048656591 0.4572599910 3.3948276721 + H 15.4820730592 -0.0710232443 2.9823852840 + O 3.6540399250 2.4777756350 9.1467629556 + H 3.5846426008 2.4896049057 10.1424052178 + H 3.3493197923 3.3344430000 8.7961930038 + O 11.2414973981 0.2218646201 4.9957300624 + H 11.7270348573 -0.1239717706 4.2598212991 + H 11.5885532515 -0.2550138647 5.7897327980 + O 6.4898285447 2.6983150490 5.2986381765 + H 5.7699165561 3.2865980057 5.0983067714 + H 6.3317904251 1.8602197918 4.8110923298 + O 14.5125104435 10.6208578628 13.5832226867 + H 14.3048525816 11.0684150137 12.7371992740 + H 15.4968586259 10.4435910654 13.5403892470 + O 1.2154465577 18.5029833788 6.1024605955 + H 0.7398064444 19.2380108282 6.5777104234 + H 0.7103178804 17.6547987075 6.3356638365 + O 18.4911171972 1.9168168855 12.3655300193 + H 17.5326076255 2.0811392269 12.6891440375 + H 18.3849823920 1.8349948784 11.3958587652 + O 14.7594287088 3.4027132586 10.4266614703 + H 14.4349903431 4.1798538830 10.9664623822 + H 13.8091864248 2.9581987530 10.2968355593 + O 3.9604369291 12.0567042147 6.0185335782 + H 4.5716331161 12.4224287719 6.6996363979 + H 4.3915601881 12.4256936040 5.2468119347 + O 9.1932738882 16.7580576468 6.9540193338 + H 9.0505047099 17.7312970244 6.6855087887 + H 8.9309921041 16.6220499900 7.8930657869 + O 16.3426186997 14.4009266775 10.2099774606 + H 16.9141103318 13.8927563804 9.5943602500 + H 16.2404806661 15.3192711743 9.9403610800 + O 16.2067770501 0.8445932329 10.7660967744 + H 15.2523750528 0.5956585664 11.0716476630 + H 16.1166653648 1.4177720712 9.9926444683 + O 2.3379331692 14.2671289029 9.8124457871 + H 2.1876726877 14.3899590548 10.8094694633 + H 2.0498680910 15.1435444753 9.4760111724 + O 12.7337475088 3.5790778514 14.8119390819 + H 13.4892764892 3.7719625508 14.2505286127 + H 12.8716206643 4.1675190318 15.6373727931 + O 7.8293540517 4.2946688382 13.3319726588 + H 7.8532368783 5.2533307649 13.3787935066 + H 7.7192496234 4.0562806432 14.3389113079 + O 1.0899501477 1.5922292281 9.2299993801 + H 2.1424538043 1.7739045153 9.1959976797 + H 0.9468957865 1.0011485328 10.0015139986 + O 2.5344717459 4.8868034870 8.3083497669 + H 1.4712512550 4.7864768812 8.2701179392 + H 2.7596338809 5.6458474099 7.7464330504 + O 12.0960117796 13.4387215866 14.2396667995 + H 11.7125291445 12.6657623570 14.8208833474 + H 13.0189887845 13.1460852017 14.1518206677 + O 8.3086488703 9.3403238506 16.5713088994 + H 7.4722389453 9.7765603462 16.2190584883 + H 8.8776104721 10.1281920732 16.6557186696 + O 16.3039973439 10.4781946554 5.0240747110 + H 17.0666723997 10.5671295979 5.5688617820 + H 16.0363111704 9.5566091056 5.1593624193 + O 8.7623228315 14.1575542280 14.2783285234 + H 8.3068175632 14.9746369289 14.5678764471 + H 9.6936704606 14.4501007297 14.1893975497 + O 5.1748918413 14.6000447135 10.9388643852 + H 5.6869017829 13.7846781389 11.1658527270 + H 4.2961644857 14.2671448038 10.6236726046 + O 4.4544283799 0.3457891065 15.0635629551 + H 4.5584329457 0.6245157332 15.9756683118 + H 5.1858388082 0.8423289307 14.6560932510 + O 15.6803392995 16.3260393500 18.6773016760 + H 16.5446128583 16.5305618504 18.3924749631 + H 15.2565414540 15.8477986883 17.9580977051 + O 14.7058212594 5.4368945228 12.2829508472 + H 15.6925625391 5.6500393032 12.3241543583 + H 14.3480448290 6.3423751982 12.1621836207 + O 10.6457986206 3.2193531677 13.0283498859 + H 11.3333171832 3.5417266129 13.6608693400 + H 9.9627257494 3.8994002436 13.0942561586 + 632 + i = 56, time = 56.000, E = -3626.0340310787 + O 11.7090924011 10.9521328757 9.6715990090 + C 12.9655383160 10.2927501724 9.9992548166 + H 13.1603236440 10.3953640685 11.0678685533 + C 10.7724684144 10.0648418823 10.3941646531 + H 10.8234292524 10.2185381145 11.5100018613 + H 10.6430354494 8.4291944073 9.1152496825 + C 11.1569861896 8.7214529413 10.0589562949 + O 10.8358646499 7.7512044164 11.0900509205 + H 9.9036827586 7.5649462706 10.8604538282 + C 7.1999012150 10.3570513425 9.5097492038 + N 7.6389790030 11.6326759788 9.3166024510 + C 8.9228569359 11.6555857430 9.5926503005 + H 9.6738617795 12.4022758216 9.4073500628 + N 9.3718502727 10.3897168212 10.0072270693 + N 5.8454501743 8.3990484378 9.5574621154 + C 6.9700172873 7.7422626431 9.9355160421 + H 6.8318254838 6.7015724240 10.1391537408 + N 8.2159006903 8.1627706110 10.1988496353 + C 8.2345503858 9.5689362669 9.9744600271 + C 5.9704754271 9.6900212864 9.3028158019 + N 4.8384376358 10.3701034630 8.8843206572 + H 3.9044212083 9.9527198600 8.8962817292 + H 4.9052366718 11.3962957350 8.6252014199 + H 12.7969679495 8.5075959582 8.6961601191 + C 12.6802968715 8.8459167852 9.7464169130 + O 13.5234879076 7.9584642697 10.5657245507 + H 13.2585186274 8.1982850947 11.5603207755 + C 14.1187928143 10.8810724236 9.1850261138 + H 15.1310418312 10.5035927630 9.3958600346 + H 14.2648965902 11.9123333076 9.5538082127 + O 13.7853317129 10.7283338643 7.8464583870 + H 13.8923209786 11.6280772394 7.4492053360 + O 15.6145984706 16.5256422741 15.2146133429 + H 14.8448866006 16.5464588060 15.8340546677 + H 15.7247366149 17.4203421787 14.8737964508 + O 2.3842536896 14.6572706946 12.6773580717 + H 2.8342848562 15.5001117955 12.9505404538 + H 1.3797338923 14.8783469096 12.8380790065 + O 9.2530526011 4.6573212082 3.0884857248 + H 9.8705999410 3.7974245477 3.2307101424 + H 9.2512532164 5.0144064171 3.9941989050 + O 15.3706107266 13.8491640405 14.6309812999 + H 15.8582596908 13.6075547387 15.4489102310 + H 15.5923199298 14.8378202060 14.5394896637 + O 0.7437385704 12.0378002255 4.5916641344 + H 0.3170648576 11.4449426450 5.2906486923 + H 0.7560492071 11.4803804174 3.7810631587 + O 0.8253327617 5.4550394413 4.4606234512 + H -0.0390077265 5.0130400673 4.3922168561 + H 1.2986229570 5.0211879813 3.6854341236 + O 6.7955425265 16.4500041354 14.9031003214 + H 6.4925507739 16.6311098095 13.9658328857 + H 6.0435930636 16.6951234917 15.5562987245 + O 18.0139014910 4.3614695071 17.9159350928 + H 17.4026798800 4.7587352022 18.6234037443 + H 18.4202367105 5.0803888941 17.3976198996 + O 1.8407208306 5.3524686737 0.2455969733 + H 1.1075625305 6.0301225979 0.1165718328 + H 2.5394955218 5.7008994491 0.9353340336 + O 17.2362386126 6.3189104352 12.1767184074 + H 17.2454896166 6.8594224419 12.9845430603 + H 17.9449463506 5.5726211410 12.2308217531 + O 11.2153488963 7.2559504337 4.8096225878 + H 11.4506568348 6.5434795912 4.1827292514 + H 11.6745612114 8.0439431267 4.5134595369 + O 3.0713933646 9.7245669981 0.5401133453 + H 3.4973484146 9.0107980886 -0.1083169377 + H 2.9663250169 10.4308810548 -0.1368220795 + O 18.7921853541 1.9799688913 1.1034490406 + H 18.1772370666 2.4521833509 1.6696508643 + H 19.1472380513 2.6161552279 0.5024297531 + O 14.1785991385 18.6257263515 8.0418760729 + H 14.1031154645 18.5090607553 9.0381719343 + H 13.3413299776 18.2955785650 7.6740950400 + O 8.6772611332 15.4035831071 17.7944441221 + H 8.5482116612 15.4811574150 16.8155328208 + H 8.6346639769 16.3769677826 18.2097223885 + O 14.6126207252 13.4460763909 12.0823292662 + H 15.4184015773 13.4632821420 11.5406973500 + H 14.9464276266 13.2310826469 13.0013766674 + O 14.4054737698 5.3862479794 3.6432836362 + H 13.8620719896 4.9974813968 4.4498268146 + H 13.8231007199 5.3972654824 2.8222703286 + O 4.6783920523 15.6154587598 0.2883936631 + H 4.8465513534 14.7189330746 0.5817694745 + H 4.7400652887 16.1556026028 1.0878738397 + O 5.7677910001 10.4572725851 16.1303145031 + H 4.9027937330 9.9135102772 16.3088870344 + H 5.4287154753 11.3215814922 16.4262532650 + O 9.8590910370 14.3196588954 2.2058935647 + H 10.5461311576 14.6072859416 1.5956910904 + H 10.0323576518 13.3811650147 2.4253673606 + O 4.2860167705 7.8745288160 18.0265545105 + H 5.3362973282 7.6312619878 18.0409346838 + H 3.8609537978 7.0336122972 18.2745801305 + O 18.3808009668 14.8695204527 0.5674900168 + H 18.4087471291 13.9732724356 0.2865266209 + H 19.2796305559 14.9847733664 0.9599707215 + O 11.3638543910 9.6301009449 6.8902534718 + H 12.0520252121 9.4741252815 6.1664940927 + H 11.9117552373 10.1431878136 7.5649844334 + O 7.5932728757 3.1133300971 15.8254129030 + H 7.7868862394 2.1736265458 15.7829427656 + H 6.6840403374 3.0782870515 16.2079987109 + O 5.9159833091 16.7392842608 12.1839200141 + H 5.5262942063 15.9209934508 11.6883098323 + H 6.7377880573 16.9624635369 11.7087627445 + O 2.1031605565 3.5225096928 2.6892015813 + H 1.8889728363 3.7649766741 1.8096239067 + H 2.0074257440 2.5598323832 2.5748745304 + O 6.1691895752 15.9240772414 5.7065361826 + H 5.9171009306 15.8632594947 6.6998540392 + H 7.0029197807 16.3716740587 5.7359013385 + O 1.7770450275 0.8136801778 2.3183385593 + H 1.6236673075 -0.0502352114 2.6390225275 + H 1.0047389728 0.9492943725 1.7014925903 + O 16.1731133598 11.4892929951 2.3391317733 + H 15.7411773515 11.0893975828 3.1583678227 + H 15.4982210184 11.3132544860 1.6394265129 + O 11.7863389238 13.8683263339 8.0377258612 + H 12.2139688400 13.6456243289 8.9126534298 + H 12.5055539669 13.9939322779 7.3980551989 + O 13.1994515818 9.4143735340 4.5939760860 + H 13.3376077892 10.3551701727 4.3551347878 + H 14.0139102782 9.1478734452 5.0768090464 + O 14.7419479433 16.2006865749 11.7792830363 + H 13.8596157330 16.4269498627 11.4014243305 + H 14.6520426406 15.2478952085 11.9934962209 + O 8.1287328597 17.4032589681 0.5481264771 + H 7.3750933655 17.9142422446 0.2852152997 + H 7.7802102071 16.7913159388 1.2108461579 + O 9.9179626626 7.2267177302 16.0301549759 + H 9.6268094306 6.4953919116 16.6398861635 + H 9.2236472061 8.0173466058 16.2079489136 + O 5.7010045201 13.0980399312 7.7390182254 + H 5.5372887695 13.8660034955 8.3751327143 + H 6.5953205456 12.6530319500 8.0934255585 + O 16.5414468531 5.3875774406 0.8934175923 + H 16.9227161679 5.2783428174 1.7633024242 + H 16.6953759547 6.3321111834 0.6092958458 + O 6.5295635635 12.7910407757 13.2658094162 + H 7.3733685497 13.1518009660 13.6212531295 + H 5.8561171345 13.3396222060 13.6870224068 + O 15.4566856098 7.8254695621 5.0336868225 + H 15.9560052959 7.2976149142 5.6520899354 + H 15.0151901378 7.2438795156 4.4094826782 + O 5.1214247326 10.4357184549 2.0654008528 + H 5.2823183571 9.7618942074 2.7227249100 + H 4.3431951859 10.1094951479 1.4983458040 + O 4.9688971702 17.1055591105 3.4003502638 + H 5.2169928220 16.6353702364 4.2187846386 + H 4.2733150303 17.7412736482 3.6180958491 + O 1.0225825379 16.8424176004 3.2846157854 + H 0.7993182945 16.1899527884 4.0188755420 + H 1.4365696237 16.2758320212 2.6047505978 + O 17.1141718996 10.0701234334 15.9618745969 + H 17.4149809118 10.2076315275 14.9788102119 + H 16.5296504869 9.2980497941 15.9006836081 + O 18.1486722921 7.6401375959 2.8252009183 + H 18.0925008922 8.3984585028 3.4515781510 + H 18.4794355084 6.9185097189 3.3070063383 + O 13.5304305245 13.1700000023 18.6147347074 + H 13.8878438371 13.4164764525 19.5450080955 + H 13.6546219841 12.2338536913 18.3493716680 + O 5.3768592826 16.1198194074 8.5173834116 + H 5.8049325468 15.9859152073 9.3838390448 + H 5.1324189310 17.1474519902 8.3273982777 + O 11.1124268367 5.9273035166 13.9085409484 + H 10.6347614966 6.5247279458 14.5088345186 + H 11.0523946767 6.2983402013 13.0245739093 + O 8.8406064510 0.2128081658 6.1269004706 + H 8.2378522265 -0.0383837359 5.3999651141 + H 9.7450405398 0.3069147906 5.7000785274 + O 5.6914522841 10.1445198309 13.1733913118 + H 5.8201151112 10.2949639488 14.1337349778 + H 5.8268121676 11.0611885530 12.8659580379 + O 11.8443191025 18.2522165532 2.8621668482 + H 11.1683307897 17.6377007169 3.1404075726 + H 12.4523941825 17.6814941399 2.3620662757 + O 11.1297917572 15.1699392012 18.8843206531 + H 11.7032528802 14.4929889226 18.4815187488 + H 10.2859927161 15.1839618895 18.2929317845 + O 7.4537419605 15.0812359024 2.1600214049 + H 8.3718651555 14.7444266830 2.1404435405 + H 7.0558357090 14.6358958308 2.9101260498 + O 15.9794531209 7.6533946495 9.4264000886 + H 15.1925520576 7.7514569895 9.9940440060 + H 16.6919505891 8.0597077942 9.9432855317 + O 7.3794996401 12.2146939741 2.0090534885 + H 6.9017486374 13.0070023992 2.3396124572 + H 6.9289028627 11.4512067638 2.3632202839 + O 1.0378873236 12.1333474769 8.5481865093 + H 1.4794541210 12.7429055785 9.1756666991 + H 1.0701749462 11.2666913574 9.0095048944 + O 3.4909122940 1.9279683155 11.5211868153 + H 4.3476009363 1.4605599296 11.5437312218 + H 2.9187077716 1.1199181727 11.5768551092 + O 3.0322810445 9.7446726718 15.8146535237 + H 2.7684292190 10.6924766544 15.9116375809 + H 2.7392523234 9.2402944499 16.5974148865 + O 12.7435686441 11.8768664665 3.5451481656 + H 11.8505122195 12.0731155313 3.9513379226 + H 13.0469658513 12.7312270559 3.2177334499 + O 16.9105651118 4.9161910330 3.6150965552 + H 17.1210349694 3.9535742214 3.7922189515 + H 15.9232986924 4.9861337122 3.5794867720 + O 5.3311483768 2.6808993568 17.3931843514 + H 5.6817623762 3.0819497889 18.2324714322 + H 4.4107719277 2.5802789631 17.5749974057 + O 4.6664946174 4.3876205631 3.1057360521 + H 4.5304299280 5.2293024580 3.6515329310 + H 3.7738691740 3.9658559639 3.1128053563 + O 11.6789502042 6.0757847145 1.8669073088 + H 11.8960613994 5.4581503722 1.1799014004 + H 10.8124283847 5.7439101979 2.2278475568 + O 12.6499224280 8.0674393219 15.7090694445 + H 11.6680304607 7.7704753669 15.9196914325 + H 13.2228503347 7.3284507654 16.1069223622 + O 2.1275881780 12.0191347087 17.1984162359 + H 1.5985152981 12.8309951647 17.3717515313 + H 3.1265856072 12.2614327898 17.2554680541 + O 6.1493786766 9.3718505546 4.4418902389 + H 5.3764329216 10.0157981398 4.5433725532 + H 5.6798290833 8.5656427391 4.4345511802 + O 12.5846171761 1.7447643230 16.6958758871 + H 12.6141399739 2.3184228505 15.8547827520 + H 11.6988146493 1.3426177762 16.8669161180 + O 15.9024215195 18.6756024051 1.0768779478 + H 15.5052374920 17.8215958864 0.8753254373 + H 15.4420213608 19.3900682727 0.4748889442 + O 7.6313379321 12.0882919193 5.5884585463 + H 8.5473974210 12.2478564369 5.2961725558 + H 7.5962816804 11.1724625324 5.8083999344 + O 9.4148379017 4.8535249796 17.5988540150 + H 9.7238336141 4.4373291838 18.3955159633 + H 8.9041067240 4.2304538203 17.0916567213 + O 11.2235497982 2.8183043573 3.9571410876 + H 11.4239335944 1.8926838130 4.2135499664 + H 11.9403988770 3.3424364589 4.2975707516 + O 18.6494815244 16.4173683168 6.8111323476 + H 17.6819087858 16.4547960269 6.5375480770 + H 19.0128417759 15.6023522185 6.2829111203 + O 14.6686974169 1.6940377427 18.3862034923 + H 15.3399839028 2.1953948980 17.7689107516 + H 13.8474898032 1.7115693614 17.7676504361 + O 16.3151956086 17.3910566436 5.7735778050 + H 15.3907279020 17.7339689193 5.7738690740 + H 16.6627790416 17.7161652179 4.9104340788 + O 7.9318387550 17.2069474476 10.5109578596 + H 8.2089712581 18.0673730858 10.0005047684 + H 8.6628754308 16.5957908015 10.4718141872 + O 18.0506493759 9.2537579097 10.8178627138 + H 18.9876211443 8.9061698889 10.9674112238 + H 18.1058391134 9.9158239182 10.1690167168 + O 13.9797983652 4.4706299249 0.4566711820 + H 14.8429983940 4.9293305375 0.7337056049 + H 14.2509882602 3.5269253746 0.2552025325 + O 3.2010917768 9.6263970334 5.0132415627 + H 3.4548861541 10.5657090556 5.2922885867 + H 2.4834197266 9.7416803627 4.3544624563 + O 8.2762570997 3.1316857807 7.2264051166 + H 7.6755942829 2.8631079267 7.9749751866 + H 7.7897379964 2.6688969975 6.5284243126 + O 11.2081983981 3.1867548754 0.6000049796 + H 11.6956009322 2.8672705921 1.3593013445 + H 11.9201953341 3.0843881582 -0.0277852076 + O 3.0282865513 7.9012281679 7.0169379456 + H 2.0577029191 7.9645886181 6.8172727985 + H 3.4157286295 8.4065829636 6.1737832406 + O 7.3048152022 18.6406118817 4.0216073889 + H 7.6980112789 18.8586587039 3.1607832438 + H 6.3601857417 18.2982003044 3.7069491983 + O 14.1091555394 10.6781541279 0.2240879744 + H 14.7241398638 10.0202278067 -0.1504621098 + H 13.4592904262 10.0966294261 0.6115012232 + O 1.0979672591 7.5536377059 12.5104113977 + H 1.0362324109 6.5695603027 12.4453846097 + H 2.0518930971 7.6917798368 12.6266014553 + O 11.7820687963 11.6184327528 16.2004883994 + H 11.8969618623 10.6522148836 16.1213544249 + H 10.9772364404 11.7783335492 16.7030485863 + O 8.3668461738 5.6496262185 7.4674165033 + H 8.3443426216 4.6772249642 7.3145723954 + H 9.3074220405 5.9426664586 7.3416128223 + O 7.7760928237 0.3226891819 14.4855150016 + H 8.1821060336 0.4758799628 13.6035292293 + H 7.9404093280 -0.6171236534 14.6550788888 + O 12.8983400355 4.2979526268 5.5887538693 + H 12.4183456455 4.9305548540 6.1923785222 + H 13.3536120847 3.5862123279 6.0624039404 + O 3.9872296081 6.4112038403 4.9357227333 + H 4.8326995812 6.3676454987 5.5188539638 + H 3.2909564198 6.7522717370 5.5325098975 + O 17.7855133506 2.2620147948 4.2846459231 + H 18.3675583428 2.2548049205 5.0521039631 + H 18.1119999436 1.4841923428 3.8507054858 + O 16.9356599254 6.2194007333 7.1731728111 + H 16.6781015997 5.2769049141 7.2684054214 + H 16.5485224269 6.6727439168 8.0290550701 + O 16.6048705837 14.4471457924 2.5662187569 + H 16.8413725109 13.4875292078 2.4940591452 + H 17.2488191890 14.9461387557 1.8731509847 + O 13.5924694752 7.9837895408 13.0881120505 + H 13.7599852924 9.0156991915 13.3164401426 + H 12.8305727027 7.7944987461 13.7599572695 + O 2.0528613093 14.8712557470 1.4063443694 + H 2.6919155601 14.9913396919 0.6761422007 + H 2.4448984515 14.1229885100 1.9009703744 + O 16.4724519080 2.4427875270 16.5595530659 + H 17.3170591470 2.7669960844 17.0171793377 + H 16.2098076758 3.1151936774 15.9089747353 + O 17.1445544606 10.6994564297 13.2808398881 + H 17.4520508227 10.1718095527 12.4760359722 + H 17.4911234017 11.6769952061 13.0685151348 + O 9.7964174180 0.5490602103 12.1902366305 + H 10.1289210384 1.4310097644 12.5605532870 + H 9.5515521740 0.8142196686 11.2970613979 + O 2.5476562772 6.8412503961 2.4021654786 + H 2.9434790727 6.9439910122 3.2750671478 + H 1.7555310298 7.3966215361 2.3986531855 + O 8.3605436899 9.5054929335 6.4876098894 + H 7.8516602032 8.8372083581 6.0114584976 + H 9.2280476088 9.1529965484 6.5791403811 + O 2.9256486278 15.2910389907 7.0885251592 + H 3.6329287208 15.0836188818 7.7079412975 + H 3.0433225682 16.2513962903 7.0890596193 + O 15.6890046915 8.1243341568 0.7189527010 + H 14.8513056514 8.2234010728 1.1761720149 + H 16.3632884074 8.6407869568 1.1894923505 + O 3.0596961487 3.3242500280 5.4699714251 + H 2.2234953834 3.0854518196 5.8597175600 + H 2.8874194860 4.2566773378 5.2411740235 + O 7.0293786855 13.0552406982 18.4876147445 + H 7.2991651278 13.9990581542 18.5082743438 + H 7.0994062217 12.6990594576 19.4828369763 + O 2.7156871176 0.5321894833 18.3212645679 + H 2.5750831343 0.6544014908 19.2789018718 + H 2.4742600174 1.4352379546 17.9773699588 + O 15.6614808640 5.0962292957 15.2949100411 + H 16.2804666534 5.6610606071 15.7689844772 + H 14.8382831897 5.5988116806 15.3945626977 + O 0.4613323580 9.9024534957 17.5953315392 + H -0.3989697212 10.0036751058 17.0867746204 + H 1.0185490666 10.6652717517 17.3284563757 + O 11.2684393252 6.1208417635 7.2439200113 + H 12.0544247568 6.2818798202 7.8817162961 + H 11.3976069550 6.8298681676 6.5660077045 + O 11.1148839494 15.7884153324 14.7165826032 + H 11.5860221081 14.9114711722 14.3468170267 + H 11.4702624800 15.7934122063 15.6384174492 + O 0.9055615132 14.6695205792 5.2205212422 + H 1.0852561234 13.7024048822 4.8556619903 + H 1.7491091374 14.8378353868 5.6864840558 + O 9.1689496985 12.0842998512 16.6420258936 + H 9.0616327038 12.6974485995 15.8972337340 + H 8.4271176478 12.3289729646 17.2690657201 + O 17.9706479986 9.9453489818 1.3784688233 + H 18.3571973877 10.0855384130 0.5252350579 + H 17.4276280022 10.7130457369 1.6617263326 + O 4.7070720637 12.7849454203 17.0456432858 + H 5.4402570875 12.9094445642 17.7565126680 + H 4.7524138626 13.3658100712 16.2456296459 + O 4.4134785594 13.9482652645 14.5768917837 + H 3.5591595367 13.6724141266 14.2320002321 + H 4.4057121084 14.8883330477 14.4358332279 + O 10.3862375902 0.2610199944 0.2157777526 + H 9.6219136848 -0.2061562153 0.5797440348 + H 10.1593361293 1.2115166897 0.2248942935 + O 1.2312536710 10.0115188858 2.7257591884 + H 0.3017639027 9.6751257879 2.3913445461 + H 1.5905811658 10.3561568058 1.9314280401 + O 10.7721120577 12.3289163235 5.5915167099 + H 11.0465324978 13.0150763975 6.1803723815 + H 10.7638987656 11.4662463196 6.1009196415 + O 0.4906606312 2.6434977393 6.8158590257 + H 0.5180998161 2.2299866513 7.6792777164 + H -0.0926118418 3.3980807323 7.0765405689 + O 13.0321759197 5.3334229083 16.9710606411 + H 13.4925923052 4.9604744746 17.8040139663 + H 12.0534748636 5.1769017225 17.0787596929 + O 16.5237827626 0.0681084610 14.3995648961 + H 16.0790455904 0.3110663521 13.6103281982 + H 16.4306882137 0.8090374950 15.0128190271 + O 17.5977189633 6.9600596300 16.5683830983 + H 18.1315084046 7.3781857752 15.8824095117 + H 17.9947073378 7.2912445360 17.3790184344 + O 2.0210661297 18.3446106978 11.2218094239 + H 2.3581068221 17.8134152804 11.9785295483 + H 1.6976538402 17.7262506366 10.5388540832 + O 0.3640152885 8.4512014910 14.9702086799 + H 0.9737384979 9.0704425494 15.2733918174 + H 0.6855827794 8.2045845333 14.0852804913 + O 18.8221861019 7.7019730238 5.8082091045 + H 18.3846203789 6.9421390195 6.3234279254 + H 19.3840597520 7.1960318968 5.2231590727 + O 11.1132304122 2.8046056380 7.8123676824 + H 11.6350407788 3.4870343432 7.3550574383 + H 10.3134938867 2.6466798726 7.3091070289 + O 11.7681524372 17.6855684438 12.5185830564 + H 10.8722791592 18.2033226410 12.4526081389 + H 11.5930030459 17.0289999973 13.2062449577 + O 8.1806646489 2.7927716662 11.1563667390 + H 7.8065012060 3.2220700723 12.0226420428 + H 8.6885866676 3.6000029039 10.6580061876 + O 18.7539263440 10.2852247008 6.2864721291 + H 18.9764550061 10.6069824481 7.1787753939 + H 18.9696938460 9.2580228059 6.2695587975 + O 17.2806969585 12.2146250508 8.5982676777 + H 18.2370609199 12.4731293808 8.3873332202 + H 16.8580365314 12.1466532551 7.7050986759 + O 14.5354105692 1.8887602889 6.0977298362 + H 15.2771555684 1.5405067613 5.5676492235 + H 14.3458739642 1.2094438897 6.8417683073 + O 17.0660817974 12.2118729526 18.0116845574 + H 16.1481586495 12.5857519904 17.9282273151 + H 17.1295696532 11.7885014848 17.1069349647 + O 12.7309281389 8.6453084344 1.5596163189 + H 12.8887944879 8.8217191423 2.4884378477 + H 12.2551006415 7.7762336228 1.5058645236 + O 18.9124668872 4.1699010782 9.0409152541 + H 19.1633382735 3.3202046537 9.4264544656 + H 18.3922403741 4.6586018230 9.7004372867 + O 4.5600325847 16.7314122203 16.5817720079 + H 4.6027398699 16.4127748944 17.5499755661 + H 3.8016697023 17.3546343612 16.5516868437 + O 6.7096405694 1.0796880501 0.9986700076 + H 7.0272715673 2.0074976054 1.0564946234 + H 6.1574792885 1.0857329928 0.1798668584 + O 7.4578888409 6.2981293048 1.4017515003 + H 6.8599403545 6.2594956188 2.1731492401 + H 8.2756052658 5.9283266092 1.7748005328 + O 6.0314600752 0.5754893426 11.7546688674 + H 6.2924167348 -0.2512940613 12.1827686944 + H 6.7512530208 0.9428859697 11.2589973779 + O 14.0922544809 14.2385224598 2.0371420676 + H 13.7435222017 15.1661005936 2.0751959299 + H 15.1165529844 14.3879448039 2.2820809120 + O 9.4004667732 4.8900456731 10.2506748274 + H 9.0442524712 5.1820557872 9.3841404133 + H 10.3674087572 4.9027796715 10.1282504857 + O 6.3359931968 6.7495958589 6.3070168392 + H 7.1684536191 6.2962126474 6.8107888312 + H 5.9892134019 7.4186678681 6.9086087104 + O 3.8537629937 0.1220341181 5.2006643985 + H 3.7358005791 1.0228032578 4.8223958407 + H 2.9354581535 -0.1420504986 5.5581460205 + O 3.5298819025 17.2038466179 13.3066261795 + H 3.4568379225 17.7722268420 14.1386280356 + H 4.4413787545 17.2673978632 12.9172330103 + O 12.1244956668 2.5458938427 10.2699808102 + H 11.8756513910 2.7324940221 9.2364434223 + H 11.3102725689 2.7132478044 10.7473865470 + O 18.8896048571 15.8650687115 13.0303800572 + H 19.0095728607 16.7080055523 13.5730027784 + H 18.3882039957 16.2660911559 12.2353770596 + O 6.6393986331 2.3525625346 9.1290881497 + H 7.0602642849 2.5937522485 10.0803390055 + H 5.6939020471 2.2581007181 9.2783949707 + O 13.8925246709 15.0548375072 16.7016213548 + H 13.8497627722 14.3782244932 17.4801225271 + H 13.8303755495 14.4375635154 15.9733749106 + O 10.8238207989 16.1768177827 4.3452881276 + H 10.1247183262 16.0569156392 5.0125261284 + H 10.7714861110 15.5179333007 3.6811690354 + O 10.3174214780 15.7083001703 9.6888531109 + H 10.5263223119 15.1180543790 8.9514829395 + H 11.0917329389 15.6852848438 10.2718340563 + O 0.7557204840 16.7506730389 9.3961534427 + H 0.5765200432 16.7844714687 8.4369744616 + H -0.1598047434 16.6628258742 9.7275184974 + O 16.1643760156 14.4422400851 5.3426966421 + H 16.3026676288 14.2155740609 4.4240459866 + H 16.0314572953 15.4223990873 5.2759926982 + O 0.3128703541 4.4927962223 12.1065942230 + H 1.2068878274 4.6939300679 11.6576601000 + H 0.2572619240 3.4644188034 12.2262034665 + O 6.8984201276 7.4165046544 17.9806844441 + H 7.1296360272 7.0269308554 18.8287195746 + H 7.5725868244 8.0611350017 17.7407029934 + O 6.2004570125 3.8779335475 0.5154412262 + H 6.6603140540 4.7012937824 0.3548108527 + H 5.7330959704 4.1145529565 1.3426087796 + O 15.7032567053 3.8023537145 7.7985152276 + H 15.3031488144 3.1579216029 7.1487298654 + H 15.2851701749 3.6732053920 8.7738121527 + O 11.5952225059 13.3332650966 11.3143981096 + H 11.6426592175 13.4641745121 12.2878590823 + H 12.5281495796 13.1076097199 11.0842653753 + O 17.9517728149 13.1996951106 12.5782965028 + H 17.8735565677 13.7288478597 11.7584850214 + H 18.3609021793 13.8123627522 13.2007768256 + O 13.6661231315 13.6129358227 6.0959299170 + H 13.4965484093 12.8111482472 5.5911359340 + H 14.6731281373 13.8491696943 6.0111579868 + O 6.0260202832 13.6892041101 4.2204311140 + H 5.8712994623 14.4236196859 4.8665379447 + H 6.6216461757 13.0768206475 4.7254073089 + O 2.4452934054 10.0502317077 10.4103471296 + H 3.0869496314 10.6614179841 10.8858596975 + H 2.8561634604 9.2271191076 10.8612104387 + O 2.6372247226 5.3723679075 10.8933113832 + H 3.5631960758 5.1583280337 11.1685927709 + H 2.6477519289 5.1366927837 9.8926682521 + O 1.7464516467 15.0850176696 17.3819370897 + H 2.7233058597 15.0231228598 17.2305318776 + H 1.6394070781 16.1066164146 17.3350635450 + O 17.8124926989 18.7169159910 3.2205174826 + H 18.5739540670 17.9698161386 3.2393109387 + H 17.3895404487 18.6824193612 2.3169788345 + O 12.9265134348 1.3856672115 1.7084824180 + H 13.4467793939 1.4036680842 0.8918959783 + H 12.2242646667 0.7509382419 1.5510727432 + O 13.1585835222 16.8324815550 0.9257316402 + H 12.5474968585 16.3981685735 0.2858614521 + H 13.9132674871 17.0058448727 0.3761326429 + O 17.3075946279 17.2881564074 10.9228531031 + H 16.5008254901 16.8640405628 11.2385366451 + H 16.9810270934 18.1647149397 10.6251870909 + O 4.3915060286 18.3195217701 7.9409640120 + H 4.4856760887 18.7933026916 7.0443299151 + H 4.2694836708 19.0968121200 8.5412066959 + O 11.8847392170 17.2725250578 6.9318309456 + H 11.9221987525 16.7655047598 6.0993183177 + H 10.9455958231 17.0612069056 7.2564389374 + O 8.5085319715 0.3984075885 9.0443285821 + H 7.7188737127 0.9179106640 9.3165104475 + H 8.5558579084 0.3734384197 8.0890716393 + O 13.8726171060 5.8940352551 8.2437735480 + H 14.6033478651 5.3256536419 7.8329125253 + H 14.0269008871 5.9980583945 9.1837856408 + O 19.0367115943 7.4937274595 0.2238805431 + H 18.6052462315 7.8290168265 1.0532408686 + H 19.1788046351 8.3662269452 -0.1140641995 + O 13.5759622230 0.1505657004 10.9687159236 + H 13.0023914075 0.9386928903 10.9779119824 + H 13.0745375194 -0.5269209675 11.5377985195 + O 1.7677307515 17.7339668413 16.7918471708 + H 1.2393608475 18.0239609424 16.0360708702 + H 1.8460885749 18.5829920588 17.4371951256 + O 4.0074449170 8.4099146888 12.1366423172 + H 4.6195364767 8.2300244543 11.3654714729 + H 4.3997526638 9.1948759474 12.7040529204 + O 4.0159767511 13.1379545133 2.1655145728 + H 4.3222446763 13.4078961695 3.0622638417 + H 4.2446805749 12.1600699555 2.0893330795 + O 15.9278113328 2.7182246818 13.0115523638 + H 15.4128391799 3.0741525522 12.2455856814 + H 16.0918725087 3.4876726012 13.5545565599 + O 0.2260572669 18.5291093657 14.2449103884 + H -0.7095011676 18.7678382084 14.3116202288 + H 0.4297186658 18.9235316407 13.3882956716 + O 2.3511519558 3.2671331573 17.7453095864 + H 2.2249434285 4.0488586630 18.4154824458 + H 1.6274849423 3.3876966416 17.0973701576 + O 14.9694998493 0.2120923799 3.7883276761 + H 14.0887486950 0.4546090750 3.3975396566 + H 15.5083167957 -0.0551637922 3.0156594937 + O 3.6511322908 2.4813668301 9.1418237419 + H 3.6083754715 2.4824611660 10.1253553361 + H 3.3256556692 3.3354697396 8.8074428321 + O 11.2400276565 0.2198404316 4.9969216933 + H 11.7517018980 -0.0950151889 4.2520931179 + H 11.5714116062 -0.2511768328 5.7980623090 + O 6.4973736352 2.7004448762 5.3000450828 + H 5.7834252344 3.2963155694 5.0914642011 + H 6.3371174068 1.8557609178 4.8265045340 + O 14.5128734323 10.6216311847 13.5866620545 + H 14.3050909747 11.0831966405 12.7385150964 + H 15.4857179933 10.4585611984 13.5267960460 + O 1.2225040770 18.5136907657 6.1090406161 + H 0.7562921645 19.2586910676 6.5930584706 + H 0.7257848478 17.6537527433 6.3205297998 + O 18.4909647691 1.9263161101 12.3671837893 + H 17.5399608527 2.0747120116 12.6957102450 + H 18.3902224543 1.8248700846 11.3988878112 + O 14.7634900613 3.4105150710 10.4246876357 + H 14.4673790779 4.1894507237 10.9692484981 + H 13.8188681957 2.9643451388 10.2518876962 + O 3.9649941035 12.0564256836 6.0181107175 + H 4.5748543436 12.4078211296 6.6983014337 + H 4.4171459008 12.4319702092 5.2463947066 + O 9.2008123520 16.7555899802 6.9529891387 + H 9.0499965777 17.7353912064 6.6850063370 + H 8.9254776933 16.6163274929 7.8977298838 + O 16.3469321020 14.4006433746 10.2042592877 + H 16.8811368073 13.8997522745 9.5721782560 + H 16.2284636622 15.3238288127 9.9440297828 + O 16.2071689985 0.8384661763 10.7659800198 + H 15.2608884187 0.5868454967 11.0865718941 + H 16.0875453844 1.4047998243 9.9688989800 + O 2.3421756550 14.2708371417 9.8072323827 + H 2.1715241877 14.3713754369 10.8356071256 + H 2.0138912837 15.1224259768 9.4737887120 + O 12.7335315733 3.5790819488 14.8159227891 + H 13.4888312397 3.7388256025 14.2403593855 + H 12.8941057449 4.1824870423 15.6207995712 + O 7.8324084547 4.2855617841 13.3299532389 + H 7.8296964282 5.2601560762 13.3472467870 + H 7.7538643036 4.0598124907 14.3226657439 + O 1.0969749316 1.5850154513 9.2210961660 + H 2.0935854278 1.7806144949 9.2056266016 + H 0.9296796265 0.9804720257 9.9957817893 + O 2.5358108219 4.8872044868 8.3099320069 + H 1.4575384911 4.7743323089 8.2624534567 + H 2.7631901969 5.6449495871 7.7397244795 + O 12.1015827935 13.4340670129 14.2374901355 + H 11.6885245859 12.6795484154 14.8443248116 + H 13.0329417269 13.1215829196 14.1630328012 + O 8.3129283943 9.3387253368 16.5752586951 + H 7.4728204667 9.7721122293 16.2335007369 + H 8.8907863010 10.1286025566 16.6667266466 + O 16.3066291193 10.4785850378 5.0236454561 + H 17.0634784072 10.5395344144 5.5573175132 + H 16.0190525818 9.5445543561 5.1371847506 + O 8.7573560017 14.1553167549 14.2807371452 + H 8.3171219777 14.9681439536 14.5906252914 + H 9.6874880947 14.4321649292 14.1861379419 + O 5.1732265921 14.6017434823 10.9358042772 + H 5.6760985116 13.7863345650 11.1972894549 + H 4.3055572507 14.2848115833 10.6269137730 + O 4.4542853498 0.3461155043 15.0679126810 + H 4.5419117413 0.6175477563 15.9948367787 + H 5.1735609139 0.8675111080 14.6779538321 + O 15.6838259217 16.3309055269 18.6727646765 + H 16.5656079502 16.5611222706 18.3713253267 + H 15.2530200030 15.8398801516 17.9370872019 + O 14.7091064112 5.4402753860 12.2752079746 + H 15.7023475349 5.6383432745 12.3278457191 + H 14.3495912290 6.3251377032 12.1640442705 + O 10.6511766281 3.2245416683 13.0220702912 + H 11.3566966471 3.5448080966 13.6367416627 + H 9.9419948261 3.8632662011 13.1101880697 + 632 + i = 57, time = 57.000, E = -3626.0444960660 + O 11.7064341189 10.9547533858 9.6659976694 + C 12.9613383475 10.2939210550 9.9945889865 + H 13.1673058622 10.3825792173 11.0861525234 + C 10.7753479593 10.0633878556 10.3920570603 + H 10.8116514923 10.2262159153 11.5036031082 + H 10.6476218149 8.4588102717 9.1106337662 + C 11.1571599442 8.7210099971 10.0541574318 + O 10.8306408639 7.7533741441 11.0899855336 + H 9.9201371670 7.5561811597 10.8612760011 + C 7.2043666434 10.3561904430 9.5055605782 + N 7.6367708607 11.6270836359 9.3163718286 + C 8.9216463568 11.6576413994 9.5915265269 + H 9.6806460870 12.4115277407 9.4077516055 + N 9.3630711094 10.3932830135 10.0049221015 + N 5.8464362906 8.3833192048 9.5645269658 + C 6.9753210630 7.7557553902 9.9376591559 + H 6.8231555483 6.6927460172 10.1161795668 + N 8.2133015777 8.1670549758 10.2032032018 + C 8.2254163492 9.5669951237 9.9762291644 + C 5.9710565998 9.6971228936 9.3084337801 + N 4.8347720360 10.3649086665 8.8793811298 + H 3.9095605107 9.9526007530 8.9190944068 + H 4.8866593116 11.3737295420 8.6188915105 + H 12.8089687073 8.5033200365 8.6810205691 + C 12.6784723375 8.8359267982 9.7477266892 + O 13.5276011743 7.9510164457 10.5641506938 + H 13.2698059711 8.2114475047 11.5447925321 + C 14.1308546781 10.8783927095 9.1921420604 + H 15.1187686158 10.4765094401 9.3960905776 + H 14.2796384751 11.9165564387 9.5356186593 + O 13.7861751540 10.7364899459 7.8512541079 + H 13.8993940712 11.6307258840 7.4235911384 + O 15.6134066434 16.5216270163 15.2131085374 + H 14.8675033235 16.5601361674 15.8625983058 + H 15.7468362627 17.4007533808 14.8713741670 + O 2.3833542766 14.6531975726 12.6875545517 + H 2.8368362464 15.5047180429 12.9198164099 + H 1.3839697643 14.8759260267 12.8525131616 + O 9.2485381037 4.6567689082 3.0849632596 + H 9.8760106094 3.8217281072 3.2176266829 + H 9.2939096990 5.0299078625 3.9979222473 + O 15.3640451981 13.8525823906 14.6334443213 + H 15.8650413622 13.5975737326 15.4450922095 + H 15.5904284963 14.8136614245 14.5458223253 + O 0.7406439870 12.0389877658 4.5903476981 + H 0.3276587043 11.4528640772 5.2771149372 + H 0.7703493812 11.4745702061 3.7733490343 + O 0.8277378536 5.4514087680 4.4621792156 + H -0.0419140065 5.0032249937 4.3764763877 + H 1.2810132133 5.0543948267 3.6969463944 + O 6.8001718868 16.4473352666 14.8984816542 + H 6.4754919391 16.6254649160 13.9753846911 + H 6.0553718942 16.6828464090 15.5309799410 + O 18.0203555282 4.3626747133 17.9211586244 + H 17.4115590062 4.7337646741 18.6311250811 + H 18.4220268975 5.0892780307 17.3966194173 + O 1.8446129295 5.3523304745 0.2519189080 + H 1.1245681011 6.0064970317 0.1103609668 + H 2.5391832055 5.7080638743 0.9298054563 + O 17.2329892274 6.3136698131 12.1809758803 + H 17.2680069554 6.8686550657 13.0012560039 + H 17.9172829335 5.5980570559 12.2164309050 + O 11.2156980929 7.2618060125 4.8116377517 + H 11.4572146196 6.5679524653 4.1648122884 + H 11.6773983546 8.0560581431 4.5118609080 + O 3.0761945716 9.7256357207 0.5426879022 + H 3.5060816940 8.9984995031 -0.0761910372 + H 2.9730183616 10.4355427414 -0.1535830846 + O 18.7905482216 1.9817414692 1.1061697112 + H 18.1729358518 2.4571248720 1.6902692203 + H 19.1492398944 2.6242749738 0.4965617823 + O 14.1854345326 18.6215994341 8.0437184927 + H 14.0827402923 18.5338841760 9.0338778593 + H 13.3731636151 18.3120468966 7.6732822413 + O 8.6734345281 15.4114351059 17.7924759255 + H 8.5492499589 15.4886302326 16.8121462998 + H 8.6412571144 16.3579818013 18.1857619249 + O 14.6163663956 13.4475580319 12.0793117116 + H 15.4288874502 13.4840176672 11.5348335919 + H 14.9490246584 13.2704535700 12.9698125483 + O 14.4125605305 5.3749852373 3.6475365214 + H 13.8834756390 5.0033337437 4.4470268361 + H 13.8270905524 5.4049548760 2.8254423318 + O 4.6712943490 15.6175739486 0.2857012044 + H 4.8716161303 14.7281431106 0.5817040105 + H 4.7236636947 16.1548958000 1.0898087949 + O 5.7728527298 10.4588585053 16.1298498211 + H 4.9233160512 9.9055070143 16.3101144450 + H 5.4316501196 11.3119910146 16.4390850442 + O 9.8591425791 14.3198335228 2.2066817276 + H 10.5297033156 14.6418925189 1.6124210961 + H 10.0486861338 13.3857339829 2.4363132273 + O 4.2845454145 7.8748700829 18.0318296977 + H 5.2700485686 7.6614995815 18.0335705727 + H 3.8588139913 7.0234308809 18.2805415992 + O 18.3781528844 14.8664881345 0.5756007426 + H 18.4049804838 13.9610491495 0.2538304762 + H 19.2718970250 14.9788865260 0.9302920521 + O 11.3602989723 9.6291708743 6.8860828116 + H 12.0676317642 9.4745169344 6.1652801625 + H 11.8690364951 10.1696071821 7.5413892867 + O 7.5866759083 3.1107644124 15.8236992450 + H 7.8050415394 2.1850937760 15.7822505208 + H 6.6956952115 3.0830501532 16.1994650693 + O 5.9039072697 16.7427443972 12.1829846077 + H 5.5656659337 15.9377821594 11.6905503483 + H 6.7757029794 16.9784249695 11.7061764779 + O 2.1039224580 3.5195717352 2.6886334663 + H 1.8885814154 3.7777649540 1.8100316184 + H 2.0317160039 2.5631351227 2.5899807912 + O 6.1670954642 15.9272769515 5.7137064717 + H 5.8866791812 15.8823549770 6.6752581545 + H 7.0188168650 16.3545367094 5.7442903235 + O 1.7672525625 0.8117632742 2.3229773002 + H 1.6620262470 -0.0559600361 2.6406029086 + H 1.0123398213 0.9681565888 1.7009979921 + O 16.1670372050 11.4958141703 2.3414711014 + H 15.7726479204 11.0702646971 3.1218910007 + H 15.5085893075 11.3052116210 1.6354284654 + O 11.7898355619 13.8671550305 8.0332144930 + H 12.2185781633 13.6384023339 8.8909268808 + H 12.4904078863 13.9799050850 7.3998069164 + O 13.2013119119 9.4219094230 4.5947594288 + H 13.3109424737 10.3675783988 4.3724175785 + H 13.9929056160 9.1763755270 5.0878198560 + O 14.7505190855 16.2024638599 11.7807735016 + H 13.8717603383 16.4461871275 11.4017720792 + H 14.6512738138 15.2493046344 11.9850955943 + O 8.1343286992 17.3976715317 0.5490731364 + H 7.3644587783 17.9132466246 0.3040217112 + H 7.7923602860 16.7949425825 1.1992833309 + O 9.9226865519 7.2277860447 16.0328139595 + H 9.6527563854 6.4985642200 16.6252292449 + H 9.2099890257 8.0086268307 16.2156786989 + O 5.6980294962 13.1014692045 7.7409755083 + H 5.5408945597 13.8619029393 8.3891266291 + H 6.5777435432 12.6374737737 8.1027451859 + O 16.5379101540 5.3933356117 0.8902762890 + H 16.9716513943 5.3045847048 1.7789445158 + H 16.7153187438 6.3240373814 0.6189398007 + O 6.5317059472 12.7925096703 13.2566426775 + H 7.3839506679 13.1647378940 13.6188464517 + H 5.8366583250 13.3230440612 13.6756734850 + O 15.4525257498 7.8296372455 5.0310122757 + H 15.9655943393 7.3117640887 5.6421900206 + H 15.0465782365 7.2418170339 4.4018556918 + O 5.1233392672 10.4335714744 2.0638539695 + H 5.2847508700 9.7515333997 2.7361856341 + H 4.3459468064 10.1122628886 1.5386610682 + O 4.9673285961 17.1052785947 3.3925603264 + H 5.2361469450 16.6523067146 4.2054412104 + H 4.2544558630 17.7227344842 3.6340140617 + O 1.0204642542 16.8414073043 3.2892590049 + H 0.8140121076 16.2055617819 4.0364365769 + H 1.3906374526 16.2733926937 2.5948705504 + O 17.1133466371 10.0662368763 15.9590177546 + H 17.4026535423 10.2105896548 14.9898598663 + H 16.5246295466 9.2737740920 15.9145447168 + O 18.1524336235 7.6347753122 2.8254320465 + H 18.0736510456 8.4116793698 3.4480245217 + H 18.4369065952 6.8800845993 3.3120462896 + O 13.5230623823 13.1693042387 18.6169916811 + H 13.8721833239 13.4272180886 19.5335852944 + H 13.6615043058 12.2253131660 18.3787692178 + O 5.3747049465 16.1185004184 8.5215942246 + H 5.8378117198 16.0152513589 9.3383513752 + H 5.1577910197 17.1702694975 8.3301931520 + O 11.1182756930 5.9308026601 13.9125705255 + H 10.6378226140 6.5111581750 14.5038724749 + H 11.0651687800 6.3230591942 13.0215301595 + O 8.8370157437 0.2085655714 6.1272588864 + H 8.2404809106 -0.0112826672 5.3896186397 + H 9.7679661790 0.2831792814 5.7071594338 + O 5.6982109662 10.1471574203 13.1764721840 + H 5.8261524917 10.2780875272 14.1407441777 + H 5.8256511422 11.0594505618 12.8725935507 + O 11.8390617277 18.2468857810 2.8571331996 + H 11.1365986676 17.6423463953 3.1511327351 + H 12.4253840273 17.6918710556 2.3566156348 + O 11.1218053549 15.1614176435 18.8933179375 + H 11.6850876790 14.4879993514 18.4765121508 + H 10.3085778962 15.1749147390 18.3094580757 + O 7.4513295497 15.0855614334 2.1607083572 + H 8.3478416702 14.7310125829 2.1411096806 + H 7.0508886856 14.6248928236 2.9099166535 + O 15.9763219670 7.6577920807 9.4284598162 + H 15.1919587873 7.7773418346 9.9658417198 + H 16.7072226350 8.0602639554 9.9356758740 + O 7.3833960602 12.2157926331 2.0040047142 + H 6.9118489664 13.0143659622 2.3473106009 + H 6.9192959545 11.4659111014 2.3484896358 + O 1.0377185770 12.1285550067 8.5587948814 + H 1.4845282043 12.7793191667 9.1813450136 + H 1.0851999094 11.2629749415 9.0426579094 + O 3.4874637784 1.9211178963 11.5233457296 + H 4.3470343501 1.4766135316 11.5063388490 + H 2.9326984543 1.0965660425 11.5860665690 + O 3.0266813676 9.7430305617 15.8142451292 + H 2.7787751949 10.6801599230 15.9012758708 + H 2.7470597191 9.2594309151 16.5941094958 + O 12.7425198984 11.8756040804 3.5443621199 + H 11.8217265134 12.0665458181 3.9513912069 + H 13.0256022667 12.7006422014 3.2199635580 + O 16.9084993751 4.9022270903 3.6222245081 + H 17.0945687585 3.9601231542 3.7984519388 + H 15.9047192580 4.9721937808 3.5973653978 + O 5.3395731877 2.6820745744 17.3866965838 + H 5.6955917686 3.0647698858 18.2263701005 + H 4.4018287023 2.5949588829 17.5705487095 + O 4.6596099813 4.3823770388 3.1036817224 + H 4.5107696537 5.2117629520 3.6118065349 + H 3.7628727914 3.9782668127 3.0846286547 + O 11.6744435639 6.0791240745 1.8621213755 + H 11.9106103877 5.4674569746 1.1724538298 + H 10.8097754137 5.7519585358 2.2141763620 + O 12.6548011998 8.0715835513 15.7118018883 + H 11.6939229166 7.7690651717 15.9058455609 + H 13.2418168151 7.3318821448 16.0936136368 + O 2.1326018044 12.0104101500 17.2055367197 + H 1.6139501256 12.8388366169 17.3721768733 + H 3.1241237830 12.2691650856 17.2464459811 + O 6.1424749772 9.3799549342 4.4485910976 + H 5.3618611201 10.0108805512 4.5299133261 + H 5.6776608789 8.5322518835 4.4015850299 + O 12.5840181577 1.7425073625 16.6935825583 + H 12.6197897807 2.3070062242 15.8809791499 + H 11.7096263563 1.3407803177 16.8554671464 + O 15.9079984441 18.6737670336 1.0805464050 + H 15.5025465078 17.8109793413 0.8616603607 + H 15.4492310030 19.3754840376 0.4822196696 + O 7.6301196273 12.0842317352 5.5928390641 + H 8.5723981227 12.2612716385 5.2906138549 + H 7.6007467040 11.1681902922 5.8571908963 + O 9.4180357044 4.8537997047 17.5952570204 + H 9.7132887866 4.4283941515 18.4005236834 + H 8.9072104401 4.2321405006 17.0940607313 + O 11.2164601433 2.8218442100 3.9524587440 + H 11.4050360933 1.9146589490 4.2311563189 + H 11.9405799532 3.3390558241 4.3268163163 + O 18.6496885890 16.4216181221 6.8089925933 + H 17.7102626478 16.4732226468 6.5217418295 + H 18.9818183785 15.6070352739 6.2680734980 + O 14.6677435563 1.7012067772 18.3863913504 + H 15.3583814559 2.2282054700 17.7973444546 + H 13.8407632142 1.7235510607 17.7796237095 + O 16.3097246464 17.3824523765 5.7737924077 + H 15.3981230221 17.7429762459 5.7782559227 + H 16.6723669174 17.7112462034 4.9478185588 + O 7.9285550310 17.2066365763 10.5075639863 + H 8.2136572856 18.0516824893 10.0132319531 + H 8.6892696480 16.6072187520 10.4650811404 + O 18.0612213190 9.2495378749 10.8175902236 + H 18.9701185342 8.8636543116 10.9700601622 + H 18.1336225285 9.9375268563 10.1590945872 + O 13.9806934092 4.4743868715 0.4560684956 + H 14.8326643227 4.9497446429 0.7168151067 + H 14.2640146965 3.5122135106 0.2440186468 + O 3.2067287780 9.6375205663 5.0137679160 + H 3.4350881477 10.5659556780 5.2820928917 + H 2.4751364192 9.7308072856 4.3640821212 + O 8.2681655841 3.1342149276 7.2299240237 + H 7.6938278054 2.8768903873 7.9990587762 + H 7.7799383405 2.6769657366 6.5349793688 + O 11.2077476442 3.1858982537 0.6030539597 + H 11.6709035988 2.8275813463 1.3751706568 + H 11.9333442865 3.0842336584 -0.0457107831 + O 3.0284785416 7.8986022232 7.0112364530 + H 2.0541122444 7.9591179805 6.8069876029 + H 3.4253544119 8.4271417580 6.1647639226 + O 7.3021890194 18.6484249423 4.0151192783 + H 7.7059407661 18.8613596662 3.1337594363 + H 6.3569215032 18.2686428742 3.7167609544 + O 14.1065653853 10.6735124997 0.2183312613 + H 14.7510308179 10.0185130954 -0.1502842183 + H 13.4594254886 10.1052019993 0.6054476292 + O 1.0975015069 7.5517971768 12.5177894484 + H 0.9953021563 6.5656353589 12.4194797687 + H 2.0235887574 7.6868817279 12.6466133853 + O 11.7843321021 11.6195383552 16.1983737823 + H 11.8897569320 10.6445310278 16.1283740735 + H 10.9755597162 11.7912364172 16.6965004320 + O 8.3742922791 5.6524156080 7.4680976258 + H 8.3472427697 4.7149642802 7.3322997108 + H 9.3239276122 5.9323190336 7.3369953410 + O 7.7789521496 0.3243712903 14.4790770930 + H 8.1834186468 0.4560885553 13.5964450731 + H 7.9196987190 -0.6182996625 14.6771514814 + O 12.8976453703 4.2896110107 5.5932640387 + H 12.4186565819 4.9469582290 6.1926663467 + H 13.3680271112 3.5870928735 6.0631351547 + O 3.9841331934 6.4093298295 4.9335130302 + H 4.8503612142 6.3696176903 5.5111273017 + H 3.2927946024 6.7649846828 5.5535661099 + O 17.7825172404 2.2594868401 4.2868266886 + H 18.3811974076 2.2679358555 5.0500628032 + H 18.0771457621 1.4821772757 3.8515177551 + O 16.9252631322 6.2236753526 7.1736337065 + H 16.6599624011 5.2926685095 7.2513716668 + H 16.5764880792 6.6478694566 8.0298626710 + O 16.5974057974 14.4465750870 2.5686084342 + H 16.8089955301 13.4918826987 2.4969398913 + H 17.2589740945 14.9439421787 1.8681621646 + O 13.5926307733 7.9854430076 13.0895202347 + H 13.7509989574 9.0077699791 13.2737159146 + H 12.8505649373 7.7999578093 13.7569352617 + O 2.0536675969 14.8696334398 1.4031946672 + H 2.6858606433 14.9670230949 0.6594133056 + H 2.4326697689 14.1189153249 1.8817754951 + O 16.4797559924 2.4362385506 16.5611470748 + H 17.3040888114 2.7713560543 17.0321347690 + H 16.1847510056 3.1436969384 15.9349526959 + O 17.1419058108 10.7005589679 13.2827995450 + H 17.4020384017 10.1683306854 12.4770306263 + H 17.4883237657 11.6756757263 13.0949065970 + O 9.7864494712 0.5494065124 12.1942491189 + H 10.1489712230 1.3864587367 12.5677151152 + H 9.5488636719 0.8315065499 11.2916509659 + O 2.5510008945 6.8449097215 2.3993065256 + H 2.9589573277 6.9325462135 3.2679286187 + H 1.7325548400 7.3780423671 2.4100797909 + O 8.3560257727 9.5051804414 6.4868636050 + H 7.8305203280 8.8301509908 6.0242841971 + H 9.2241926502 9.1596231736 6.5608316515 + O 2.9252965153 15.2905339404 7.0891970852 + H 3.6475396765 15.0772702065 7.7022884094 + H 3.0261125654 16.2638097995 7.0929902687 + O 15.6873760810 8.1238340157 0.7131594457 + H 14.8797316434 8.2075366058 1.2051840461 + H 16.3610343248 8.6259480912 1.1859551386 + O 3.0533441452 3.3267934862 5.4734574504 + H 2.1947205623 3.0653791886 5.8262068832 + H 2.9007465966 4.2624017175 5.2459591383 + O 7.0372399291 13.0605798678 18.4874959137 + H 7.2882405518 14.0004322205 18.5185956245 + H 7.1009363081 12.6722828085 19.5033236284 + O 2.7213663071 0.5339465577 18.3231234224 + H 2.5530782911 0.6451257062 19.2910782942 + H 2.4739080086 1.4261243858 17.9623293622 + O 15.6546098693 5.0995975233 15.2988661212 + H 16.2765018173 5.6383787342 15.8063852002 + H 14.8086481815 5.6167987102 15.3998337025 + O 0.4642731273 9.8985696352 17.5907376545 + H -0.3771195285 9.9936864425 17.0808092677 + H 1.0283441291 10.6504940587 17.3416325756 + O 11.2753351052 6.1190724658 7.2376885896 + H 12.0607499144 6.2766320061 7.8409232770 + H 11.4095670501 6.8007490008 6.5496625812 + O 11.1144184256 15.7841773466 14.7168034140 + H 11.5950081910 14.9132077976 14.3196032240 + H 11.4575521250 15.7928262582 15.6490698495 + O 0.9004728863 14.6662026647 5.2288600915 + H 1.0738943199 13.7046352122 4.8679652999 + H 1.7620254929 14.8587049495 5.7068060769 + O 9.1672603668 12.0863366164 16.6462970518 + H 9.0526108182 12.6903793456 15.9102540857 + H 8.4580943911 12.3270971158 17.2637850276 + O 17.9608994944 9.9453196711 1.3791366593 + H 18.3643904040 10.0613053290 0.5253530135 + H 17.4251073654 10.7332878489 1.6438032589 + O 4.7076549750 12.7762752488 17.0449842987 + H 5.4636234419 12.9065586966 17.7426755806 + H 4.7454755473 13.3737464070 16.2327207799 + O 4.4094980917 13.9462869905 14.5735144209 + H 3.5574577616 13.6709563083 14.2711463810 + H 4.3902160127 14.8947332630 14.4359514291 + O 10.3892618879 0.2647239425 0.2100035899 + H 9.6189217964 -0.2145236785 0.5668451360 + H 10.1701416921 1.2282519086 0.2202067118 + O 1.2236633770 10.0183951650 2.7233505271 + H 0.2923453015 9.6893981540 2.4049271308 + H 1.5795545311 10.3606326379 1.9157975514 + O 10.7753766068 12.3283481194 5.5957415301 + H 11.0469634547 13.0102125765 6.2017785509 + H 10.7518655510 11.5024110895 6.0922330594 + O 0.4904509078 2.6389148325 6.8145693037 + H 0.5167858832 2.2001716917 7.6809772960 + H -0.0800230069 3.4068766350 7.0854702767 + O 13.0356072530 5.3363539775 16.9694172953 + H 13.5206542064 4.9680875869 17.8038093987 + H 12.0526782164 5.1481725157 17.0523459446 + O 16.5228376398 0.0770252607 14.4022286659 + H 16.0707910887 0.3069710220 13.6081651890 + H 16.4213084472 0.8090757106 15.0231424959 + O 17.5969583622 6.9653598919 16.5643300992 + H 18.1357943293 7.3717379670 15.8895948473 + H 18.0183108558 7.2787483383 17.3779764752 + O 2.0235250306 18.3432889047 11.2198819103 + H 2.3293130330 17.8007412542 11.9799192531 + H 1.7111560263 17.7516973598 10.5408877306 + O 0.3549238095 8.4412812251 14.9622063768 + H 0.9704883735 9.0828467439 15.2691306393 + H 0.6853326847 8.1824869236 14.0918601616 + O 18.8234837177 7.7023849182 5.8103110928 + H 18.3816965401 6.9597996113 6.3381778451 + H 19.3890996145 7.2040736617 5.2089942211 + O 11.1092741960 2.8002687194 7.8127237094 + H 11.6296277389 3.4778982849 7.3512131033 + H 10.3123067935 2.6544524570 7.3054531600 + O 11.7670079889 17.6827638475 12.5229042650 + H 10.8651432871 18.1860633127 12.4251330463 + H 11.6084009574 17.0160394296 13.1928271948 + O 8.1780034025 2.7896434853 11.1515154847 + H 7.8104423097 3.2180023164 11.9989847041 + H 8.6871290365 3.5947144063 10.6386778653 + O 18.7506040538 10.2819687703 6.2840218183 + H 18.9772624297 10.6078157414 7.1998577577 + H 19.0027403106 9.2465433677 6.2925310762 + O 17.2846422813 12.2198812158 8.5984426154 + H 18.2121240447 12.4794735435 8.3906876621 + H 16.8323081639 12.1759029169 7.7239962080 + O 14.5373937061 1.8901102883 6.0969181619 + H 15.2695994992 1.5528265492 5.5939674268 + H 14.3511157346 1.2341809033 6.8265911748 + O 17.0601780511 12.2153876390 18.0133798354 + H 16.1592030903 12.5905542135 17.9350605222 + H 17.1251376485 11.7853678998 17.1440431258 + O 12.7322962382 8.6504663697 1.5588922006 + H 12.8643855731 8.8223349376 2.4764430490 + H 12.3023992702 7.7797309258 1.5014903585 + O 18.9140090450 4.1673192926 9.0378875615 + H 19.1634508927 3.3253746189 9.4191906750 + H 18.3874204312 4.6435910375 9.6968939394 + O 4.5586116949 16.7346723349 16.5808928515 + H 4.6110082967 16.4378473053 17.5150407900 + H 3.8075465464 17.3622408249 16.5611097680 + O 6.7081930248 1.0741859202 0.9959426233 + H 7.0192653428 1.9680534936 1.0832290830 + H 6.1633000861 1.0985686181 0.1671879191 + O 7.4522944568 6.2990227253 1.3976347656 + H 6.8529155122 6.2562174081 2.1869710542 + H 8.2907452416 5.9412355875 1.7596281109 + O 6.0339282043 0.5761561685 11.7558620811 + H 6.2951399912 -0.2415140348 12.1868960402 + H 6.7639898125 0.9652265699 11.2535396737 + O 14.0953642037 14.2347455415 2.0347123566 + H 13.7766967836 15.1961551457 2.0360784873 + H 15.1122508232 14.3615758884 2.2596880789 + O 9.3997288526 4.8955496983 10.2535671609 + H 9.0446289876 5.1924345853 9.4028781388 + H 10.3713215000 4.9044117209 10.1557759766 + O 6.3331885348 6.7417253721 6.3183399074 + H 7.1754847316 6.3249629024 6.8374275661 + H 5.9881027528 7.4453508592 6.8996258159 + O 3.8576359275 0.1184306019 5.1934038016 + H 3.7556256297 1.0326356330 4.8199918378 + H 2.9499132406 -0.1011809049 5.5601727592 + O 3.5304244589 17.2092299470 13.3089444926 + H 3.4641629291 17.7479895237 14.1098790730 + H 4.4387369446 17.2641467464 12.9119158890 + O 12.1213575839 2.5399890484 10.2666820425 + H 11.8602944138 2.7382903395 9.2581047787 + H 11.2902405880 2.6927386726 10.7360728816 + O 18.8867344065 15.8741830305 13.0231321250 + H 19.0175652837 16.6770954375 13.5642337608 + H 18.4142617274 16.2504119578 12.2163218735 + O 6.6408459709 2.3503740693 9.1258144315 + H 7.0363167606 2.5906836699 10.1060588610 + H 5.7037249926 2.2491451942 9.2799572834 + O 13.8974508339 15.0534239325 16.7010207454 + H 13.8522520625 14.3659549417 17.5072834295 + H 13.8527546836 14.4330189134 15.9484453117 + O 10.8215740807 16.1771285233 4.3481620449 + H 10.1414071612 16.0591106730 5.0326055491 + H 10.7714456682 15.5061322617 3.7126719184 + O 10.3187171280 15.7063840346 9.6926996239 + H 10.5190905339 15.1192549883 8.9815936716 + H 11.0949292161 15.7067077807 10.2876302996 + O 0.7526003616 16.7538584494 9.3966171041 + H 0.5954337197 16.7581685882 8.4596996022 + H -0.1691172466 16.6817612128 9.7250179806 + O 16.1626458882 14.4381759706 5.3399745391 + H 16.3069968855 14.2191827775 4.4284799703 + H 15.9927480707 15.4205642286 5.2879827344 + O 0.3049711942 4.4968826913 12.1086671732 + H 1.1999567856 4.6872652733 11.6681638840 + H 0.2726323747 3.4958256502 12.2264641065 + O 6.9029951212 7.4237379961 17.9831725965 + H 7.1835513188 7.0212978711 18.8166496126 + H 7.5784636536 8.0354094422 17.7087368762 + O 6.1965057356 3.8816395384 0.5170985719 + H 6.6484760286 4.6943396673 0.3523088374 + H 5.7463913904 4.1090617212 1.3544221371 + O 15.7040930656 3.8023612094 7.7955527244 + H 15.3113369926 3.1832786752 7.1229214839 + H 15.2909908076 3.6758563866 8.7681859420 + O 11.5937585173 13.3279923639 11.3138987782 + H 11.6286268387 13.4562870552 12.3178130160 + H 12.5289762850 13.1314511567 11.0789778549 + O 17.9531232527 13.1921339322 12.5763931208 + H 17.9135932060 13.7221716410 11.7372980979 + H 18.3453282432 13.8131871780 13.2194216969 + O 13.6660656902 13.6142830649 6.0969738854 + H 13.5077564109 12.8146334523 5.5853681961 + H 14.6604524959 13.8438998555 5.9777624740 + O 6.0209913498 13.6953757851 4.2170810561 + H 5.8833748097 14.4320089611 4.8520600346 + H 6.6309913090 13.0472212068 4.7282859058 + O 2.4482740742 10.0535065046 10.4098415600 + H 3.0909990051 10.6387629228 10.8827630115 + H 2.8265190096 9.2268932130 10.8243062690 + O 2.6483360323 5.3689359807 10.8922441043 + H 3.5863045919 5.1762490881 11.1274204376 + H 2.6325374619 5.1659749647 9.9014987297 + O 1.7489413122 15.0850881933 17.3784038934 + H 2.7258282262 15.0440415689 17.2151872200 + H 1.6183470286 16.0765021048 17.3095721049 + O 17.8158897792 18.7206727595 3.2189264470 + H 18.5515104002 17.9706339648 3.2445666071 + H 17.3599522510 18.6865552696 2.3170140931 + O 12.9246224757 1.3894196538 1.7101933445 + H 13.4371040853 1.4210048154 0.8742612350 + H 12.2463335704 0.7207633795 1.5684684204 + O 13.1558941895 16.8328772855 0.9218274131 + H 12.5385189042 16.4109232240 0.3061444831 + H 13.9242855475 16.9891134371 0.3810168301 + O 17.2987144254 17.2886298257 10.9114777034 + H 16.5026198851 16.8565303391 11.2071326471 + H 16.9728738025 18.1736178100 10.6077546319 + O 4.3869306417 18.3160951113 7.9396901282 + H 4.5039552112 18.7585805611 7.0485716994 + H 4.2741895441 19.1003911559 8.5454971203 + O 11.8799753607 17.2721646602 6.9416075379 + H 11.9206972923 16.7556971207 6.1116109161 + H 10.9599191444 17.0540650139 7.2681030241 + O 8.5079849153 0.3929325913 9.0519855062 + H 7.7189593935 0.9198812244 9.3038460020 + H 8.5632902415 0.3818656015 8.1017647074 + O 13.8725284682 5.8877812791 8.2465346472 + H 14.5875546507 5.3318660717 7.8519587313 + H 14.0413463652 5.9806964340 9.2035588258 + O 19.0399869141 7.4907136344 0.2180017083 + H 18.5975642297 7.7791336505 1.0364162012 + H 19.2036124481 8.3637818363 -0.0957809450 + O 13.5747544395 0.1483969392 10.9626338856 + H 12.9731044990 0.9402273006 10.9517439284 + H 13.0719948789 -0.5332617582 11.5091182565 + O 1.7745908487 17.7336092909 16.7952826924 + H 1.2344267917 18.0198914782 16.0486027643 + H 1.8602056068 18.5851703267 17.4552443409 + O 4.0123596098 8.4117033435 12.1386596982 + H 4.6245939865 8.2501075509 11.3555065532 + H 4.3971646216 9.2197536347 12.7221985853 + O 4.0214433388 13.1335294283 2.1655788528 + H 4.3376978998 13.4048500484 3.0336544986 + H 4.2329590742 12.1831119994 2.0894650716 + O 15.9333316604 2.7176564297 13.0191252422 + H 15.3980457687 3.1126924344 12.2673788938 + H 16.1022060598 3.4971915835 13.5810261570 + O 0.2233905772 18.5296332352 14.2437141448 + H -0.6996656941 18.7366649672 14.3300582421 + H 0.4263083298 18.9083966377 13.3641189456 + O 2.3529273534 3.2639374593 17.7426731688 + H 2.2363720330 4.0806366633 18.4083000712 + H 1.6294998606 3.3838976096 17.0922542830 + O 14.9707767698 0.2104418069 3.7901449881 + H 14.0797680735 0.4514435113 3.4007955127 + H 15.5325624863 -0.0378253489 3.0470149795 + O 3.6482983084 2.4845121956 9.1360557792 + H 3.6293800921 2.4748727098 10.1164923867 + H 3.3033337276 3.3409804133 8.8143082388 + O 11.2381048511 0.2187408198 4.9996026396 + H 11.7843269866 -0.0747681019 4.2304259687 + H 11.5567529277 -0.2479589706 5.8060957716 + O 6.5054808701 2.7018554703 5.3014231295 + H 5.7874872975 3.3109573066 5.0806481244 + H 6.3421030680 1.8555296705 4.8423955784 + O 14.5125205874 10.6222569799 13.5896769048 + H 14.3077532490 11.0967823733 12.7449319631 + H 15.4787786347 10.4770025488 13.5120393212 + O 1.2294320127 18.5246115062 6.1157588015 + H 0.7780459206 19.2680432909 6.6026642518 + H 0.7399421189 17.6617875783 6.3048146417 + O 18.4907592033 1.9357440931 12.3688406905 + H 17.5534906727 2.0688054984 12.6957540727 + H 18.3920309331 1.8127547662 11.4054899221 + O 14.7661663646 3.4177097190 10.4224402100 + H 14.5037944843 4.2041060769 10.9722924358 + H 13.8449373232 2.9791514758 10.2132198539 + O 3.9693320304 12.0560557243 6.0171625241 + H 4.5803816805 12.3933845550 6.7046761714 + H 4.4424317047 12.4410237722 5.2407435290 + O 9.2083660617 16.7531420016 6.9522392425 + H 9.0476753414 17.7358449290 6.6886126652 + H 8.9209171501 16.6138216072 7.8946240860 + O 16.3513521359 14.4000745455 10.1991038506 + H 16.8492464569 13.9042667119 9.5413734824 + H 16.2180867501 15.3300148031 9.9448275211 + O 16.2071560642 0.8319327761 10.7659021856 + H 15.2776721417 0.5824130498 11.0934596324 + H 16.0562973534 1.3888027591 9.9504380849 + O 2.3464166057 14.2741912705 9.8035811216 + H 2.1602699153 14.3517987542 10.8456738074 + H 1.9742215556 15.1060869778 9.4678906411 + O 12.7333565255 3.5792004812 14.8205953327 + H 13.4937965386 3.7068304576 14.2259008547 + H 12.9155836730 4.1964055454 15.5958226491 + O 7.8352656401 4.2766537406 13.3288628782 + H 7.8061628524 5.2668073952 13.3123957313 + H 7.7880850187 4.0591586540 14.2964013722 + O 1.1037509801 1.5775439626 9.2126918355 + H 2.0426170674 1.7864117115 9.2151860557 + H 0.9169402024 0.9623262171 9.9825955543 + O 2.5353693227 4.8872839542 8.3113544506 + H 1.4701347246 4.7646354083 8.2584692046 + H 2.7681104272 5.6461988190 7.7328498087 + O 12.1068862632 13.4281929036 14.2355387020 + H 11.6735951965 12.7035855299 14.8618103883 + H 13.0446817574 13.1002742277 14.1742949899 + O 8.3170617693 9.3374286288 16.5790804064 + H 7.4734932254 9.7629367236 16.2507219556 + H 8.9040669615 10.1295577015 16.6780230948 + O 16.3074393238 10.4787540564 5.0221494682 + H 17.0847936713 10.5146795717 5.5607865745 + H 16.0027524439 9.5321839391 5.1133599209 + O 8.7523772239 14.1527631447 14.2834507074 + H 8.3232923788 14.9650780112 14.6129800712 + H 9.6820017192 14.4169796879 14.1831354611 + O 5.1720375679 14.6028343140 10.9327883231 + H 5.6639263616 13.7936117965 11.2302526918 + H 4.3090279231 14.3040009916 10.6275829685 + O 4.4539856721 0.3464140430 15.0722393691 + H 4.5238012472 0.6095193716 16.0174819914 + H 5.1639676825 0.8918789204 14.6947276310 + O 15.6868107869 16.3356118893 18.6683263936 + H 16.5929464909 16.5923111574 18.3472256121 + H 15.2517234268 15.8328371334 17.9155912843 + O 14.7128776197 5.4429906331 12.2672673923 + H 15.7079103864 5.6267116107 12.3292706303 + H 14.3453588828 6.3147218755 12.1672228836 + O 10.6570289237 3.2290345374 13.0154732293 + H 11.3780151109 3.5475687673 13.6124205318 + H 9.9137996086 3.8329103641 13.1275889478 + 632 + i = 58, time = 58.000, E = -3626.0621256937 + O 11.7035086867 10.9567942243 9.6609030219 + C 12.9580176682 10.2951435165 9.9900741727 + H 13.1736047105 10.3721887931 11.1027237308 + C 10.7766682281 10.0643202004 10.3906624143 + H 10.8038002759 10.2354847939 11.4913935256 + H 10.6531623323 8.4861889265 9.1075997437 + C 11.1576831729 8.7182835959 10.0490012299 + O 10.8264659134 7.7559268202 11.0896802602 + H 9.9208717157 7.5432609938 10.8616973911 + C 7.2085086929 10.3546434498 9.5017228604 + N 7.6342719494 11.6227807234 9.3153796931 + C 8.9211670371 11.6585505509 9.5906074419 + H 9.6835844882 12.4244369385 9.4100039700 + N 9.3543707613 10.3971301918 10.0025147813 + N 5.8478352418 8.3676642790 9.5715944242 + C 6.9805019805 7.7678286734 9.9404246871 + H 6.8146489218 6.6813341155 10.0925868729 + N 8.2103153224 8.1733245334 10.2071120495 + C 8.2184347546 9.5633704052 9.9782397059 + C 5.9695759369 9.7054808415 9.3134821841 + N 4.8323879443 10.3601706647 8.8745173346 + H 3.9125647016 9.9480146635 8.9419245409 + H 4.8695447449 11.3445164209 8.6145934068 + H 12.8235800914 8.5037965592 8.6737390066 + C 12.6771713017 8.8241269675 9.7488647425 + O 13.5307573744 7.9446395822 10.5625754435 + H 13.2885429605 8.2127944755 11.5219280620 + C 14.1422915871 10.8763168429 9.2004353464 + H 15.1078233512 10.4400338144 9.3992138107 + H 14.2910734538 11.9238476666 9.5136051160 + O 13.7872548177 10.7454474197 7.8549156827 + H 13.9050188242 11.6259460297 7.3992132729 + O 15.6120140903 16.5168796223 15.2121531558 + H 14.8943737627 16.5723115964 15.8858597566 + H 15.7719698431 17.3941512575 14.8646086213 + O 2.3814566778 14.6490604436 12.6976979965 + H 2.8371009494 15.5100218263 12.8878552739 + H 1.4043404909 14.8745227282 12.8648742574 + O 9.2450152662 4.6556410827 3.0818619755 + H 9.8710883575 3.8588508091 3.2027057803 + H 9.3334214717 5.0439534773 3.9974012837 + O 15.3578070692 13.8556970845 14.6362428113 + H 15.8688711400 13.5876964797 15.4351285427 + H 15.5872818463 14.7935066919 14.5538230517 + O 0.7375582898 12.0402212330 4.5887210221 + H 0.3412274632 11.4612307483 5.2621919806 + H 0.7863476567 11.4703266155 3.7696265872 + O 0.8296926397 5.4477022985 4.4636221218 + H -0.0463038745 4.9946375243 4.3638544019 + H 1.2694114337 5.0853186582 3.7059504492 + O 6.8049450606 16.4447408172 14.8939299289 + H 6.4576493204 16.6178913697 13.9877250684 + H 6.0698424440 16.6694591317 15.5008135806 + O 18.0270052168 4.3634705431 17.9264148228 + H 17.4241756218 4.7099327830 18.6357708831 + H 18.4178461930 5.0984620535 17.3983425635 + O 1.8495386453 5.3519191362 0.2587591048 + H 1.1430311266 5.9872076127 0.1076700223 + H 2.5215022449 5.7152798081 0.9154328326 + O 17.2294548960 6.3087912004 12.1854656259 + H 17.2939334667 6.8713712846 13.0117646191 + H 17.8936633099 5.6238773509 12.2051606956 + O 11.2157628661 7.2672170869 4.8136225241 + H 11.4644239337 6.5951125111 4.1477643938 + H 11.6843466413 8.0729169640 4.5086442260 + O 3.0811136871 9.7266780122 0.5439862647 + H 3.5128330482 8.9904738283 -0.0329371178 + H 2.9786749089 10.4371967245 -0.1617367839 + O 18.7885864205 1.9831025857 1.1089549357 + H 18.1698637650 2.4620670218 1.7113822195 + H 19.1517945685 2.6408608023 0.4834532168 + O 14.1932811534 18.6179123431 8.0463123684 + H 14.0610971565 18.5618552139 9.0222168077 + H 13.3879784254 18.3194801445 7.6674532764 + O 8.6696524919 15.4197679304 17.7901632920 + H 8.5507057435 15.4979580338 16.8160372117 + H 8.6436712890 16.3287653035 18.1590789335 + O 14.6198687134 13.4488681130 12.0759268567 + H 15.4405076962 13.5065209645 11.5246203676 + H 14.9555408068 13.3098385350 12.9477487181 + O 14.4187608317 5.3637855353 3.6515669568 + H 13.9066740260 5.0112820689 4.4341400012 + H 13.8363049397 5.4095934641 2.8413512952 + O 4.6641291671 15.6201581225 0.2825163061 + H 4.8997805267 14.7291615596 0.5854413474 + H 4.7081162585 16.1559508223 1.0965258423 + O 5.7771353458 10.4591092307 16.1292470814 + H 4.9576332203 9.9024017805 16.3046721296 + H 5.4348292629 11.3143594457 16.4544079891 + O 9.8591452941 14.3193898083 2.2087406895 + H 10.5237879302 14.6787806801 1.6131518756 + H 10.0647470111 13.3935272566 2.4437676518 + O 4.2826938120 7.8749411982 18.0370604456 + H 5.2066508970 7.6956150346 18.0252851373 + H 3.8571387565 7.0164982052 18.2843735530 + O 18.3749037631 14.8639156080 0.5838775306 + H 18.3983912244 13.9428535547 0.2165455176 + H 19.2745670329 14.9743646360 0.9023665348 + O 11.3572087496 9.6282582023 6.8814244905 + H 12.0740391896 9.4774656552 6.1719866540 + H 11.8252297726 10.1944140434 7.5164383454 + O 7.5803934198 3.1091019325 15.8219061173 + H 7.8283842782 2.1824377186 15.7766661933 + H 6.6971304253 3.0892939049 16.1955240473 + O 5.8924384937 16.7464634272 12.1821640442 + H 5.6054849160 15.9542195130 11.6939279587 + H 6.8080325446 16.9918236727 11.7019854129 + O 2.1049491582 3.5169501352 2.6887751603 + H 1.8843452601 3.8014897331 1.7932576150 + H 2.0555901661 2.5529912077 2.6124371162 + O 6.1641531989 15.9304031318 5.7212256175 + H 5.8581210042 15.9012871515 6.6476765236 + H 7.0460537914 16.3412801740 5.7527685430 + O 1.7578918859 0.8111332307 2.3265650692 + H 1.6978328580 -0.0852206328 2.6537309152 + H 1.0168359947 0.9884900788 1.7056387578 + O 16.1608087821 11.5026729193 2.3433885401 + H 15.8080976514 11.0499966498 3.0941638935 + H 15.5165255780 11.2992822631 1.6293282026 + O 11.7924048182 13.8659046211 8.0298098225 + H 12.2199413779 13.6312675140 8.8631795064 + H 12.4909266082 13.9680580223 7.3906785618 + O 13.2026856185 9.4293770480 4.5955391450 + H 13.2822421636 10.3848331439 4.3866194557 + H 13.9787430856 9.1994443415 5.1017614217 + O 14.7586644339 16.2046610606 11.7818495167 + H 13.8896851318 16.4647560365 11.4054757661 + H 14.6496879827 15.2462460823 11.9774490096 + O 8.1406446770 17.3925358127 0.5495289455 + H 7.3487785963 17.9193557469 0.3211354211 + H 7.7994497131 16.7844226829 1.2005559793 + O 9.9266894102 7.2300666756 16.0357102169 + H 9.6788309992 6.4990011064 16.6127481976 + H 9.2107254280 7.9854386011 16.2175632547 + O 5.6958502812 13.1048554093 7.7440389902 + H 5.5473081517 13.8483686253 8.3933639470 + H 6.5446579869 12.6314002831 8.1075711127 + O 16.5345610916 5.3992440752 0.8870604328 + H 17.0174709725 5.3292622658 1.7977492786 + H 16.7300085494 6.3165572519 0.6311367283 + O 6.5343196917 12.7939856459 13.2471567684 + H 7.3907159025 13.1754662992 13.6121634055 + H 5.8120561919 13.3089043771 13.6680217589 + O 15.4482532627 7.8348833574 5.0282568680 + H 15.9823608694 7.3153684846 5.6424962056 + H 15.0743043252 7.2289321058 4.3865068279 + O 5.1251581745 10.4318338171 2.0622360470 + H 5.2895140751 9.7396784464 2.7516708243 + H 4.3467016084 10.1132278455 1.5753195175 + O 4.9658445844 17.1052446655 3.3839152898 + H 5.2554817858 16.6663597119 4.1999031247 + H 4.2338682401 17.7053835615 3.6549048204 + O 1.0178773938 16.8406877448 3.2944141802 + H 0.8323054725 16.2224698694 4.0490223923 + H 1.3473730651 16.2662576650 2.5808044746 + O 17.1124882346 10.0623143843 15.9556504126 + H 17.3861264288 10.2110373993 15.0094503076 + H 16.5240740492 9.2540915230 15.9300313190 + O 18.1560351694 7.6308756094 2.8251573446 + H 18.0542724232 8.4128877545 3.4403493766 + H 18.3977533654 6.8288227263 3.3291706297 + O 13.5156105753 13.1692743772 18.6189123327 + H 13.8543453531 13.4350240673 19.5199152309 + H 13.6686206341 12.2164438151 18.4151761096 + O 5.3718669959 16.1180217745 8.5245080027 + H 5.8785449558 16.0452266199 9.3049122648 + H 5.1857993097 17.1733362544 8.3396805099 + O 11.1243935194 5.9338056003 13.9158969637 + H 10.6330995678 6.5050912279 14.5057763463 + H 11.0774745443 6.3488913306 13.0192739794 + O 8.8342563464 0.2043804934 6.1281155958 + H 8.2373212582 0.0154881805 5.3714757596 + H 9.7810699759 0.2605598464 5.7131756656 + O 5.7047108475 10.1495527346 13.1796311101 + H 5.8311334590 10.2592805540 14.1511094495 + H 5.8277806597 11.0634390101 12.8772791424 + O 11.8333553417 18.2420966120 2.8524210164 + H 11.1019830355 17.6438832944 3.1645732895 + H 12.4099649417 17.6944901962 2.3401483421 + O 11.1137642756 15.1529015832 18.9023026651 + H 11.6711493869 14.4786546451 18.4722910396 + H 10.3297598703 15.1671652574 18.3288281557 + O 7.4482344976 15.0903283908 2.1608934741 + H 8.3344145189 14.7155491186 2.1402399182 + H 7.0395712163 14.6160011843 2.9183909386 + O 15.9740141725 7.6619847094 9.4299757177 + H 15.1791174342 7.8048801779 9.9439508905 + H 16.7244772539 8.0609404593 9.9304333679 + O 7.3878872043 12.2179990096 1.9984675807 + H 6.9234579398 13.0156902455 2.3555284325 + H 6.8991629213 11.4680737018 2.3366478004 + O 1.0375695078 12.1234227515 8.5698304697 + H 1.4891184304 12.8158960444 9.1813950104 + H 1.1033651572 11.2658441293 9.0743589292 + O 3.4835388956 1.9137883871 11.5259583072 + H 4.3583164681 1.4900923386 11.4735269823 + H 2.9441581498 1.0770392321 11.5934040453 + O 3.0215716811 9.7413195240 15.8130729133 + H 2.7858418161 10.6681120825 15.8949002471 + H 2.7516591549 9.2768221678 16.5972400439 + O 12.7400648620 11.8729932617 3.5444662809 + H 11.8070182113 12.0568828416 3.9496913740 + H 13.0158903446 12.6950719192 3.2104290846 + O 16.9068251654 4.8884169087 3.6291063371 + H 17.0693160240 3.9605684194 3.8055572200 + H 15.8871981009 4.9596287934 3.6165306557 + O 5.3484687409 2.6829734539 17.3799788082 + H 5.7085627652 3.0506018932 18.2206602994 + H 4.3843211275 2.6118303699 17.5642157875 + O 4.6532358555 4.3772621002 3.1016080185 + H 4.4905557426 5.1922752436 3.5724714714 + H 3.7495770224 3.9889723077 3.0548333080 + O 11.6696970779 6.0830939045 1.8581370314 + H 11.9284648554 5.4656268696 1.1565270622 + H 10.8080457474 5.7586736179 2.1985223839 + O 12.6595334138 8.0749152480 15.7149506921 + H 11.7319516626 7.7692249637 15.8916973762 + H 13.2473366482 7.3465459579 16.0757970544 + O 2.1379152592 12.0019284856 17.2126043457 + H 1.6343004489 12.8453597130 17.3710422475 + H 3.1151599140 12.2793985118 17.2377784541 + O 6.1350864668 9.3886388729 4.4551430692 + H 5.3566886539 9.9984088794 4.5190083417 + H 5.6747297115 8.4939986389 4.3711218595 + O 12.5835111339 1.7398984079 16.6918912066 + H 12.6220308792 2.2957365135 15.9032729032 + H 11.7215125353 1.3400481124 16.8409399885 + O 15.9131385769 18.6726997298 1.0838056146 + H 15.5026427122 17.8021089911 0.8455224053 + H 15.4635205851 19.3494948309 0.4971829239 + O 7.6296589591 12.0814149745 5.5966466251 + H 8.5876989087 12.2705060807 5.2909545953 + H 7.6083519171 11.1497655788 5.9090305533 + O 9.4217270397 4.8550614173 17.5917419086 + H 9.7051406661 4.4138245196 18.4119693307 + H 8.9010408123 4.2220308688 17.0886343131 + O 11.2088397571 2.8256507892 3.9472240050 + H 11.3840510009 1.9298117799 4.2524854301 + H 11.9443742709 3.3396202535 4.3597381474 + O 18.6502918485 16.4251190038 6.8064887848 + H 17.7381348666 16.4968028469 6.5081526804 + H 18.9485754785 15.6181922343 6.2599287385 + O 14.6667279301 1.7093808081 18.3860887244 + H 15.3694846668 2.2484799745 17.8320543599 + H 13.8406357679 1.7316265854 17.7942369008 + O 16.3037266453 17.3733799056 5.7742709426 + H 15.4081350212 17.7521011142 5.7834715588 + H 16.6861242218 17.7123243227 4.9757241395 + O 7.9250656430 17.2067176021 10.5042216327 + H 8.2163061655 18.0281687865 10.0272593678 + H 8.7206330750 16.6159826700 10.4572325316 + O 18.0720095686 9.2446784787 10.8178734528 + H 18.9457582782 8.8248783451 10.9725042046 + H 18.1641899961 9.9662096546 10.1429907823 + O 13.9819692586 4.4776167845 0.4552288594 + H 14.8204806120 4.9651556797 0.6969112325 + H 14.2754100675 3.5087516282 0.2369414218 + O 3.2124875926 9.6485118266 5.0139853199 + H 3.4136014936 10.5678039032 5.2781422888 + H 2.4671687770 9.7198632096 4.3725541021 + O 8.2606786533 3.1366408119 7.2340648720 + H 7.7116207258 2.8917211372 8.0247200736 + H 7.7647804384 2.6850086833 6.5289614912 + O 11.2070429009 3.1855432307 0.6054157930 + H 11.6485306220 2.7830390981 1.4004804152 + H 11.9428468269 3.0848620452 -0.0656132632 + O 3.0286779021 7.8962172159 7.0041986487 + H 2.0578692493 7.9553797344 6.8000027095 + H 3.4222654151 8.4436990899 6.1748300469 + O 7.2985340977 18.6561176022 4.0077428895 + H 7.7113487951 18.8632642708 3.1135069988 + H 6.3713096322 18.2432460604 3.7332693214 + O 14.1053149901 10.6693053991 0.2120328813 + H 14.7752098092 10.0197592894 -0.1490386037 + H 13.4438500294 10.1019557616 0.6080767565 + O 1.0957826110 7.5494644533 12.5248799805 + H 0.9559107616 6.5704198297 12.3943636421 + H 2.0158996434 7.6840204522 12.6649234954 + O 11.7870787026 11.6203592593 16.1959368584 + H 11.8825331032 10.6400238971 16.1352932478 + H 10.9648977702 11.8037258666 16.6941626103 + O 8.3824648273 5.6572756423 7.4694538230 + H 8.3481525231 4.7239038025 7.3432286390 + H 9.3354357652 5.9210458671 7.3323148619 + O 7.7818469310 0.3262836295 14.4726211377 + H 8.1871960274 0.4364036041 13.5901188205 + H 7.8972500547 -0.6217349679 14.7000800623 + O 12.8967117568 4.2819280410 5.5975946773 + H 12.4232007923 4.9574265938 6.1920561773 + H 13.3863827531 3.5834121304 6.0679831887 + O 3.9815184019 6.4074542663 4.9316248039 + H 4.8587845565 6.3727222185 5.4972692433 + H 3.3002777978 6.7752320636 5.5751189460 + O 17.7790731512 2.2582425575 4.2895492504 + H 18.3970758585 2.2839306337 5.0539283862 + H 18.0446656873 1.4573215172 3.8390352152 + O 16.9149999898 6.2287620780 7.1743311686 + H 16.6401827827 5.3014536080 7.2357169157 + H 16.6068414761 6.6217497560 8.0236052358 + O 16.5908405750 14.4467472007 2.5702817497 + H 16.7778453609 13.4949950079 2.4978760429 + H 17.2580836803 14.9262340816 1.8735668736 + O 13.5921037124 7.9884062095 13.0914355876 + H 13.7448011247 8.9829273517 13.2311706888 + H 12.8800187869 7.8052553613 13.7496807084 + O 2.0541474574 14.8684844153 1.3998897942 + H 2.6778378112 14.9460210105 0.6419299678 + H 2.4245387986 14.1087235934 1.8670765045 + O 16.4872665224 2.4297135001 16.5626101383 + H 17.2825205714 2.7791140139 17.0414672780 + H 16.1625051008 3.1735703586 15.9669691161 + O 17.1397224475 10.7022984015 13.2843195285 + H 17.3539300257 10.1677507646 12.4820683277 + H 17.4792392454 11.6588051036 13.1210040675 + O 9.7764797335 0.5498303569 12.1982261403 + H 10.1698358408 1.3448466299 12.5779687968 + H 9.5441659754 0.8476240065 11.2843779779 + O 2.5541461953 6.8483530301 2.3958947315 + H 2.9787804149 6.9216987657 3.2671046312 + H 1.7115451611 7.3608989701 2.4216282703 + O 8.3503829499 9.5053054560 6.4861408558 + H 7.8082223090 8.8226152172 6.0358044228 + H 9.2399017257 9.1607015573 6.5442250000 + O 2.9249527244 15.2905493469 7.0896733063 + H 3.6648714640 15.0671690522 7.6988432625 + H 3.0067843080 16.2765529880 7.0954313217 + O 15.6862955641 8.1232185094 0.7066404504 + H 14.8955278321 8.1919866781 1.2416958773 + H 16.3642927245 8.6160136907 1.1863925238 + O 3.0472843277 3.3293695925 5.4768385851 + H 2.1596783396 3.0424368574 5.7973072708 + H 2.9161257654 4.2677491743 5.2505875511 + O 7.0448949125 13.0651483096 18.4882818949 + H 7.2805381622 14.0060870103 18.5306753448 + H 7.1038874290 12.6514971454 19.5067729778 + O 2.7268617330 0.5360891317 18.3252692456 + H 2.5319422665 0.6334869891 19.3024450087 + H 2.4755636149 1.4186675356 17.9498049375 + O 15.6469814682 5.1030059465 15.3027147459 + H 16.2797801231 5.6198314551 15.8484217205 + H 14.7856039121 5.6280239691 15.4027511681 + O 0.4668199305 9.8941347809 17.5865281536 + H -0.3552064394 9.9825161700 17.0722508906 + H 1.0413199103 10.6417764493 17.3561056677 + O 11.2826367778 6.1170533830 7.2318986462 + H 12.0637859819 6.2674681536 7.7974635235 + H 11.4188321834 6.7746721609 6.5270234708 + O 11.1144415276 15.7790333295 14.7168164629 + H 11.5975300730 14.9321873091 14.3050832093 + H 11.4435425268 15.7929614552 15.6518690956 + O 0.8962920025 14.6623565096 5.2370206194 + H 1.0532550557 13.7155781893 4.8862178046 + H 1.7695759570 14.8770727038 5.7261538478 + O 9.1658784337 12.0879131966 16.6507798159 + H 9.0413606176 12.6895652595 15.9136061059 + H 8.4829317350 12.3284381897 17.2661562098 + O 17.9508828109 9.9446774417 1.3804094437 + H 18.3756033901 10.0443129557 0.5120964654 + H 17.4197716523 10.7561978644 1.6270245488 + O 4.7083079741 12.7675405119 17.0445466793 + H 5.4830872819 12.9067131662 17.7178749151 + H 4.7411123860 13.3793852672 16.2268500214 + O 4.4064982050 13.9441747180 14.5705858462 + H 3.5397737504 13.6649562854 14.3024604523 + H 4.3757315494 14.9111392334 14.4370560016 + O 10.3923565637 0.2688154083 0.2041158339 + H 9.6138336641 -0.2231951447 0.5537168492 + H 10.1815382736 1.2395793332 0.2174584019 + O 1.2149435551 10.0247318404 2.7215891018 + H 0.2969780147 9.7123591939 2.4216912443 + H 1.5779182125 10.3675795838 1.8880071548 + O 10.7782508711 12.3277530552 5.5988869624 + H 11.0499112634 13.0121322769 6.2330662932 + H 10.7406749158 11.5308982848 6.0890189480 + O 0.4897250107 2.6348852036 6.8131079427 + H 0.5192678503 2.1629060419 7.6868267112 + H -0.0638625043 3.4117282157 7.0899883610 + O 13.0388078552 5.3389098846 16.9679141784 + H 13.5396353634 4.9800562654 17.7981379239 + H 12.0625080778 5.1229583617 17.0290307252 + O 16.5224995480 0.0852984783 14.4055081326 + H 16.0551306889 0.3100162283 13.5929182216 + H 16.4100234528 0.8149093266 15.0374886290 + O 17.5956036706 6.9702264814 16.5605763751 + H 18.1508211435 7.3735425945 15.8854758925 + H 18.0420457194 7.2671473757 17.3826517801 + O 2.0263110568 18.3428280217 11.2186613014 + H 2.3030596833 17.7881982298 11.9812217415 + H 1.7190759568 17.7675146338 10.5317649457 + O 0.3448181974 8.4308482039 14.9543051128 + H 0.9785948071 9.1056835171 15.2723475296 + H 0.6864053912 8.1557252394 14.0891573189 + O 18.8246870927 7.7025740039 5.8130704202 + H 18.3767119835 6.9855868225 6.3518951207 + H 19.3998347220 7.2076047680 5.1896249118 + O 11.1063021505 2.7960586655 7.8135328508 + H 11.6208889827 3.4689475962 7.3444070100 + H 10.2972150619 2.6618296031 7.2974262068 + O 11.7650593821 17.6806761296 12.5263768455 + H 10.8733152767 18.1642632284 12.3980030264 + H 11.6231696454 16.9967137239 13.1891667985 + O 8.1751817159 2.7873786940 11.1464125916 + H 7.8212166012 3.2121622932 11.9672869207 + H 8.6780993517 3.5763097427 10.6328286150 + O 18.7476916236 10.2776887957 6.2824562721 + H 18.9767661154 10.6073137598 7.2116907195 + H 19.0282691779 9.2527844728 6.3120442506 + O 17.2882057634 12.2252960446 8.5984419957 + H 18.1921372925 12.4837867539 8.3942679760 + H 16.8089640250 12.2059222510 7.7466215367 + O 14.5386961691 1.8919391570 6.0970854871 + H 15.2713932771 1.5578230058 5.6096277970 + H 14.3590463243 1.2594108728 6.8073627219 + O 17.0539667061 12.2191957993 18.0150550038 + H 16.1709494319 12.5966122732 17.9463425948 + H 17.1231052715 11.7760138428 17.1785748015 + O 12.7340407584 8.6556452558 1.5571623382 + H 12.8414603583 8.8264037700 2.4825124347 + H 12.3460013955 7.7783551432 1.4979743884 + O 18.9154836565 4.1654977612 9.0343528628 + H 19.1674078343 3.3203982500 9.4178471388 + H 18.3825159749 4.6295430123 9.6959417066 + O 4.5573028337 16.7377818629 16.5800935127 + H 4.6201599818 16.4618939394 17.4814467916 + H 3.8105620086 17.3699093247 16.5700746962 + O 6.7063235812 1.0676594988 0.9926854933 + H 7.0142307177 1.9420254610 1.1105756066 + H 6.1725491480 1.1128667336 0.1605597194 + O 7.4465182568 6.2999204183 1.3940587534 + H 6.8494782286 6.2540285641 2.1944415093 + H 8.3061128634 5.9518066946 1.7446918220 + O 6.0357202484 0.5774690354 11.7569038468 + H 6.3004198206 -0.2354745874 12.1911939518 + H 6.7807150523 0.9852495548 11.2509837522 + O 14.0985562786 14.2316461661 2.0326946466 + H 13.8118512526 15.2142584465 1.9932348431 + H 15.0991378360 14.3336422706 2.2337009209 + O 9.3991448532 4.9010325152 10.2567653476 + H 9.0426267932 5.2064969328 9.4142810332 + H 10.3740683839 4.9060291435 10.1835455964 + O 6.3309213044 6.7337514135 6.3301188578 + H 7.1698799175 6.3589275613 6.8555611461 + H 5.9880014272 7.4707175832 6.8922717633 + O 3.8613243554 0.1150204181 5.1860593715 + H 3.7753444788 1.0376604437 4.8223210843 + H 2.9648933979 -0.0591168244 5.5593486602 + O 3.5306536514 17.2139358411 13.3109944697 + H 3.4759690824 17.7285338320 14.0843321861 + H 4.4366400262 17.2633354412 12.9086723265 + O 12.1182081018 2.5344336146 10.2620398988 + H 11.8445952067 2.7348347269 9.2986323215 + H 11.2683464986 2.6741272256 10.7310091489 + O 18.8836002805 15.8831985864 13.0151328019 + H 19.0270321652 16.6512377354 13.5600732554 + H 18.4447539504 16.2326357022 12.2046226083 + O 6.6432077150 2.3483416606 9.1239254846 + H 7.0129100851 2.5869291161 10.1169036888 + H 5.6984450661 2.2415629569 9.2770074469 + O 13.9022111553 15.0513283963 16.7016019269 + H 13.8521055988 14.3615343449 17.5235097792 + H 13.8775887859 14.4301607535 15.9207549593 + O 10.8197716620 16.1789495413 4.3522738743 + H 10.1545891548 16.0591787155 5.0515987143 + H 10.7649677676 15.4716012951 3.7281014974 + O 10.3195649097 15.7054199062 9.6975449326 + H 10.5191396116 15.1087571333 8.9995769344 + H 11.0955052786 15.7264234844 10.3015494222 + O 0.7494874052 16.7570492060 9.3978749149 + H 0.6125336208 16.7315438303 8.4646602198 + H -0.1789899631 16.7022221488 9.7267263959 + O 16.1605060959 14.4347670256 5.3384002812 + H 16.3154011175 14.2195133187 4.4169744964 + H 15.9565954875 15.4139834399 5.3027425398 + O 0.2977071902 4.5009851564 12.1103410967 + H 1.1878469358 4.6791621003 11.6815636817 + H 0.2844376781 3.5325081861 12.2290458939 + O 6.9068083649 7.4302548334 17.9856490616 + H 7.2403090189 7.0150395531 18.8100161271 + H 7.5914627848 8.0204071851 17.6733081533 + O 6.1921656274 3.8846253928 0.5190298298 + H 6.6479250014 4.7019088538 0.3448708923 + H 5.7540266211 4.1001459534 1.3719717905 + O 15.7046075010 3.8023794572 7.7936344710 + H 15.3187372110 3.2059778897 7.1019346621 + H 15.3047300200 3.6773667685 8.7446807043 + O 11.5925074524 13.3228359286 11.3140106719 + H 11.6161051543 13.4459105909 12.3359617051 + H 12.5268730052 13.1558327399 11.0785120137 + O 17.9544740575 13.1846670488 12.5742156238 + H 17.9511700746 13.7107038760 11.7216512762 + H 18.3284865364 13.8163864881 13.2379146667 + O 13.6665998712 13.6158748329 6.0983914254 + H 13.5185665394 12.8147504846 5.5734138520 + H 14.6390374840 13.8375989099 5.9407105050 + O 6.0159617182 13.7009403586 4.2135561745 + H 5.8981756821 14.4448949939 4.8404728292 + H 6.6363060053 13.0203319841 4.7294751428 + O 2.4517803192 10.0566854876 10.4098140980 + H 3.0886945013 10.6184671089 10.8750457765 + H 2.7923115091 9.2247368351 10.7870039927 + O 2.6597432863 5.3651759977 10.8910655228 + H 3.6033431197 5.1953524395 11.0879704726 + H 2.6164899196 5.1991909019 9.9134428458 + O 1.7519874777 15.0851362281 17.3747386852 + H 2.7218847504 15.0642465322 17.1997387761 + H 1.5950406131 16.0441090779 17.2826414867 + O 17.8199278598 18.7235102127 3.2169273294 + H 18.5160390234 17.9855851766 3.2456984074 + H 17.3365186850 18.6889377193 2.3254154621 + O 12.9231448623 1.3937246642 1.7120160876 + H 13.4287524303 1.4374874613 0.8590197781 + H 12.2614327085 0.6837044558 1.5848622624 + O 13.1529502252 16.8333701807 0.9183994184 + H 12.5208032236 16.4204863658 0.3241713496 + H 13.9460807238 16.9738526746 0.3803334799 + O 17.2905149261 17.2891550719 10.8998330154 + H 16.4903581680 16.8433000528 11.1816975054 + H 16.9655925038 18.1852129655 10.5927118686 + O 4.3821119620 18.3138362618 7.9383014821 + H 4.5210753267 18.7207230364 7.0539970318 + H 4.2790472773 19.0971544043 8.5464344273 + O 11.8751612494 17.2719061940 6.9513384572 + H 11.9205330595 16.7446624643 6.1234403270 + H 10.9762237986 17.0473889056 7.2781310330 + O 8.5076208600 0.3872997692 9.0608694960 + H 7.7174695508 0.9255505464 9.2839212799 + H 8.5699700257 0.3916271987 8.0998544930 + O 13.8721205188 5.8817170201 8.2492123702 + H 14.5711056648 5.3373832711 7.8745448299 + H 14.0579896863 5.9633479348 9.2216095079 + O 19.0429112758 7.4869290977 0.2123028946 + H 18.5862549012 7.7218431488 1.0307050820 + H 19.2397234174 8.3778191589 -0.0936922331 + O 13.5732693782 0.1460951995 10.9566494447 + H 12.9454098680 0.9385236086 10.9228419882 + H 13.0707553052 -0.5333205244 11.4798227965 + O 1.7816883269 17.7342022708 16.7996016086 + H 1.2257184338 18.0174875031 16.0548558505 + H 1.8761555122 18.5677190381 17.4613791952 + O 4.0174798676 8.4140359734 12.1408155492 + H 4.6258676939 8.2737025072 11.3557807682 + H 4.3959064701 9.2282539661 12.7256854908 + O 4.0265998327 13.1293015986 2.1650086314 + H 4.3591446844 13.4026471179 3.0116718170 + H 4.2241631717 12.2028777745 2.0921113517 + O 15.9386495128 2.7174238524 13.0265052008 + H 15.3892049739 3.1440939258 12.2918102404 + H 16.1118341792 3.5082082657 13.6092198626 + O 0.2219007612 18.5295643933 14.2421967347 + H -0.7081950940 18.7092900763 14.3510891705 + H 0.4248178961 18.8950475847 13.3409279960 + O 2.3545631232 3.2612442060 17.7405869435 + H 2.2469615416 4.1029499298 18.3894487919 + H 1.6341344174 3.3808976560 17.0887244944 + O 14.9711701669 0.2090656550 3.7923863496 + H 14.0819841690 0.4467388181 3.4046351715 + H 15.5572858115 -0.0207166251 3.0710278417 + O 3.6455040012 2.4873373236 9.1294269490 + H 3.6464865064 2.4674930972 10.1150877068 + H 3.2837335262 3.3487554555 8.8179226091 + O 11.2360941058 0.2183474839 5.0031004037 + H 11.8178023655 -0.0599435031 4.2053294720 + H 11.5459515609 -0.2462486399 5.8137119177 + O 6.5137960181 2.7029595165 5.3027619517 + H 5.7875637194 3.3257051551 5.0673401575 + H 6.3461864582 1.8576633933 4.8574290391 + O 14.5112632786 10.6228425411 13.5921577814 + H 14.3119620101 11.1091497828 12.7572072378 + H 15.4798387932 10.4977423827 13.4972311786 + O 1.2363647987 18.5357140712 6.1225200366 + H 0.8032375867 19.2669421941 6.6077222110 + H 0.7517027264 17.6783305821 6.2898144528 + O 18.4907797861 1.9451437894 12.3704600203 + H 17.5691045659 2.0640324132 12.6908501957 + H 18.3902729881 1.7989056218 11.4149220877 + O 14.7678281777 3.4244220733 10.4198021547 + H 14.5419640460 4.2234372320 10.9755925659 + H 13.8841836355 3.0024428117 10.1825275204 + O 3.9736886055 12.0557630949 6.0153465384 + H 4.5878245986 12.3794170966 6.7183404583 + H 4.4640148329 12.4501498150 5.2358520831 + O 9.2158386893 16.7507520814 6.9518031341 + H 9.0434947659 17.7320783941 6.6958079885 + H 8.9176264412 16.6142827430 7.8831191560 + O 16.3557956418 14.3995090357 10.1945939297 + H 16.8197918856 13.9048088203 9.5006146425 + H 16.2094823316 15.3346560009 9.9434991189 + O 16.2068806995 0.8252890341 10.7654844815 + H 15.2990801342 0.5811764420 11.0940733494 + H 16.0245450239 1.3670041929 9.9416212229 + O 2.3506221150 14.2771346881 9.8016724844 + H 2.1548760577 14.3320939984 10.8361983665 + H 1.9309358216 15.0949574524 9.4589957252 + O 12.7335018453 3.5793859675 14.8255216273 + H 13.4998926035 3.6750108716 14.2105645981 + H 12.9362020306 4.2105605615 15.5651517502 + O 7.8379966058 4.2685005702 13.3279951065 + H 7.7828340681 5.2660713616 13.2756845661 + H 7.8205682938 4.0536555694 14.2699739880 + O 1.1089138040 1.5694429353 9.2049010770 + H 2.0105683956 1.7948188863 9.2251200487 + H 0.9096402899 0.9483047733 9.9604860049 + O 2.5333130468 4.8872196554 8.3124968085 + H 1.5074729291 4.7579801033 8.2576292936 + H 2.7733531620 5.6468115638 7.7275153715 + O 12.1121052763 13.4210953228 14.2337908803 + H 11.6688143942 12.7365025426 14.8726714091 + H 13.0501175909 13.0829568983 14.1860146422 + O 8.3212752997 9.3365024064 16.5828663652 + H 7.4733227403 9.7505045666 16.2700267086 + H 8.9149135523 10.1284750724 16.6888869302 + O 16.3068349347 10.4784527308 5.0199635714 + H 17.1221765856 10.4908570123 5.5735220104 + H 15.9896844900 9.5250285192 5.0878558164 + O 8.7472315540 14.1498785850 14.2865175738 + H 8.3256575301 14.9650482847 14.6345024085 + H 9.6787241879 14.4051386550 14.1802488157 + O 5.1716331141 14.6034474743 10.9299824991 + H 5.6496288796 13.8061133565 11.2640543144 + H 4.3029449707 14.3226879716 10.6242960645 + O 4.4535689319 0.3467851351 15.0768942391 + H 4.5041151871 0.5990635273 16.0373767919 + H 5.1565972420 0.9154731536 14.7072237503 + O 15.6899845153 16.3402390870 18.6633914219 + H 16.6124516024 16.6202333605 18.3248575385 + H 15.2556266018 15.8301836991 17.8984033690 + O 14.7172657279 5.4446313544 12.2591698881 + H 15.7084346836 5.6164671726 12.3284948685 + H 14.3341355382 6.3160700690 12.1711401339 + O 10.6632924560 3.2328529119 13.0084858528 + H 11.3957011961 3.5511212293 13.5882982819 + H 9.8812631281 3.8068898997 13.1469950842 + 632 + i = 59, time = 59.000, E = -3626.0702378978 + O 11.7003870099 10.9581727902 9.6562931773 + C 12.9556549812 10.2963416397 9.9861511862 + H 13.1777497463 10.3643699116 11.1127462041 + C 10.7763876903 10.0676567247 10.3897564021 + H 10.8003410102 10.2463978907 11.4759801469 + H 10.6579736240 8.5090581704 9.1034319710 + C 11.1585843358 8.7134435416 10.0438244868 + O 10.8233329749 7.7588730362 11.0890770739 + H 9.9059641333 7.5263300150 10.8613889684 + C 7.2119493526 10.3524322734 9.4982026845 + N 7.6315837349 11.6198851440 9.3136058348 + C 8.9213234993 11.6585526114 9.5897839412 + H 9.6805768879 12.4383515865 9.4146929900 + N 9.3460356824 10.4010658971 10.0000968949 + N 5.8494628840 8.3529975459 9.5784745356 + C 6.9852471120 7.7774322676 9.9438464572 + H 6.8086340577 6.6727558012 10.0685376306 + N 8.2072225153 8.1815522168 10.2106404810 + C 8.2138303763 9.5583184510 9.9805014953 + C 5.9660374774 9.7144311773 9.3180213437 + N 4.8313295356 10.3552993490 8.8699149626 + H 3.9122616664 9.9384449197 8.9646988933 + H 4.8544611895 11.3171135036 8.6104745593 + H 12.8398470786 8.5086856058 8.6761074497 + C 12.6764935111 8.8108507787 9.7495428138 + O 13.5330470998 7.9392309530 10.5607161716 + H 13.3127908334 8.2034496121 11.4961800376 + C 14.1527008993 10.8749838008 9.2094932894 + H 15.1005769732 10.3944860138 9.4056721793 + H 14.3002790577 11.9329466121 9.4898815145 + O 13.7885945853 10.7551714818 7.8574220690 + H 13.9098409617 11.6134345397 7.3784852264 + O 15.6105502965 16.5115273681 15.2116310561 + H 14.9240202765 16.5834860283 15.9043831436 + H 15.7995405062 17.3987196317 14.8547592944 + O 2.3789293999 14.6448499673 12.7077703085 + H 2.8354884542 15.5156552960 12.8552407681 + H 1.4347247161 14.8746901282 12.8758832428 + O 9.2421971337 4.6545174119 3.0793793064 + H 9.8605372603 3.9007910992 3.1862746888 + H 9.3686601393 5.0553442446 3.9888064027 + O 15.3517582520 13.8579766140 14.6393874659 + H 15.8698763279 13.5775963888 15.4195823293 + H 15.5849773550 14.7864617634 14.5624796978 + O 0.7347140196 12.0416770141 4.5863276366 + H 0.3544793822 11.4658502990 5.2511376654 + H 0.8036054579 11.4692025201 3.7719021881 + O 0.8305615936 5.4441068374 4.4655205207 + H -0.0487955459 4.9889171836 4.3552554040 + H 1.2702818954 5.1094064607 3.7025486702 + O 6.8102408301 16.4421314010 14.8892415379 + H 6.4397083405 16.6085774365 13.9990146008 + H 6.0810910141 16.6569141979 15.4731934005 + O 18.0339998039 4.3638059353 17.9313994573 + H 17.4380764307 4.6897860572 18.6398252727 + H 18.4066972002 5.1065683170 17.4041265010 + O 1.8556094823 5.3507158162 0.2658274490 + H 1.1554837911 5.9784180940 0.1065527410 + H 2.4928619481 5.7248196788 0.8978841106 + O 17.2249943994 6.3051559310 12.1904224358 + H 17.3221987398 6.8650977248 13.0120980696 + H 17.8844672571 5.6387910269 12.1973021319 + O 11.2157718210 7.2725553119 4.8154232646 + H 11.4719604054 6.6234994958 4.1312731714 + H 11.6922823946 8.0901967599 4.5066706087 + O 3.0860036163 9.7279618692 0.5441616839 + H 3.5185810641 8.9855146094 0.0175911036 + H 2.9842474085 10.4333604173 -0.1600972308 + O 18.7863055926 1.9846197235 1.1116118592 + H 18.1719324281 2.4647801007 1.7293973295 + H 19.1507376854 2.6591253324 0.4701715321 + O 14.2023377285 18.6147066362 8.0494853739 + H 14.0383203137 18.5921586679 9.0078017614 + H 13.3837912079 18.3174040655 7.6550884468 + O 8.6659161788 15.4277351744 17.7872462437 + H 8.5521169314 15.5087100369 16.8244237447 + H 8.6417269665 16.3037623177 18.1357702821 + O 14.6231740219 13.4501748261 12.0713675217 + H 15.4492778298 13.5303039597 11.5122257032 + H 14.9694449998 13.3471701815 12.9455623809 + O 14.4244990051 5.3528423772 3.6551681572 + H 13.9266754897 5.0180276435 4.4181564072 + H 13.8485708043 5.4108492869 2.8665044654 + O 4.6569944316 15.6229597266 0.2791057728 + H 4.9297599072 14.7272568935 0.5909754947 + H 4.6930708145 16.1572722938 1.1053115908 + O 5.7809421090 10.4584267961 16.1285033620 + H 5.0000533718 9.9009075604 16.2941451513 + H 5.4390149548 11.3254353775 16.4709327203 + O 9.8592262127 14.3185559290 2.2118968178 + H 10.5251729472 14.7152272197 1.6011722572 + H 10.0816516273 13.4033458126 2.4472590787 + O 4.2786239202 7.8749615400 18.0423072130 + H 5.1733552152 7.7268715402 18.0164696844 + H 3.8577484717 7.0149366036 18.2853351695 + O 18.3707858123 14.8609950942 0.5918226783 + H 18.3888307931 13.9310935053 0.1798055824 + H 19.2917133257 14.9711929475 0.8778741956 + O 11.3543686892 9.6271077938 6.8759606198 + H 12.0709350035 9.4828155370 6.1866020501 + H 11.7842590896 10.2214821924 7.4956406637 + O 7.5747894121 3.1081115190 15.8198812144 + H 7.8542503344 2.1707778565 15.7671218999 + H 6.6859022192 3.0955647788 16.1971806209 + O 5.8824335274 16.7511571294 12.1814630609 + H 5.6410685559 15.9617804113 11.6932715442 + H 6.8256513988 17.0008263052 11.7010632055 + O 2.1061037009 3.5148909016 2.6889951600 + H 1.8789847089 3.8297916838 1.7713148384 + H 2.0786795185 2.5316600913 2.6397510939 + O 6.1611049364 15.9337745094 5.7284395460 + H 5.8294157475 15.9197958783 6.6272316853 + H 7.0755559886 16.3275157379 5.7622576771 + O 1.7490605229 0.8110121629 2.3296098497 + H 1.7310960558 -0.1237901489 2.6716407198 + H 1.0151201790 1.0083370760 1.7142193192 + O 16.1547104340 11.5102592725 2.3441736202 + H 15.8421300486 11.0221353731 3.0860958433 + H 15.5216976145 11.2955234403 1.6216688388 + O 11.7939018159 13.8647038669 8.0269567579 + H 12.2215976823 13.6218679790 8.8373833619 + H 12.5060714287 13.9585014866 7.3711824298 + O 13.2032936939 9.4369625495 4.5961411987 + H 13.2520551587 10.4058314557 4.3976414340 + H 13.9756627893 9.2163405914 5.1211561848 + O 14.7665832787 16.2071374027 11.7825959186 + H 13.9112766725 16.4830130600 11.4116407682 + H 14.6471645027 15.2404125010 11.9701191261 + O 8.1471330808 17.3880533964 0.5494698165 + H 7.3355908209 17.9277640153 0.3388443282 + H 7.8022799710 16.7609115547 1.2134610198 + O 9.9302008458 7.2336678391 16.0385631152 + H 9.7031254389 6.4922180825 16.6061603810 + H 9.2246095736 7.9499858417 16.2141158991 + O 5.6942601679 13.1080981840 7.7479078340 + H 5.5552253208 13.8294825239 8.3911513216 + H 6.5010569725 12.6326926997 8.1092157612 + O 16.5318476912 5.4049870117 0.8847014712 + H 17.0527161344 5.3511086869 1.8091793709 + H 16.7400070120 6.3159229550 0.6421656527 + O 6.5372957833 12.7956888647 13.2375289005 + H 7.3905087155 13.1834482436 13.6006998962 + H 5.7870885047 13.2949159463 13.6622704208 + O 15.4440207950 7.8407624032 5.0255806899 + H 16.0025713073 7.3128940218 5.6487481142 + H 15.0998023451 7.2079082556 4.3656297774 + O 5.1273313926 10.4301935515 2.0612165504 + H 5.2957027890 9.7329950452 2.7628674375 + H 4.3404064664 10.1109487013 1.6044570383 + O 4.9642083085 17.1056013868 3.3746676165 + H 5.2749159223 16.6771450158 4.2008590894 + H 4.2153169230 17.6868817760 3.6786259115 + O 1.0148928448 16.8403915949 3.2998127684 + H 0.8533593529 16.2379874009 4.0586596216 + H 1.3064273547 16.2549652045 2.5643025955 + O 17.1112851507 10.0580289207 15.9523622667 + H 17.3674720684 10.2093720339 15.0296398531 + H 16.5310280858 9.2429702960 15.9464950975 + O 18.1597970294 7.6275143423 2.8248279825 + H 18.0348123768 8.4012912332 3.4292534984 + H 18.3565304489 6.7799341319 3.3503142827 + O 13.5079483008 13.1697403920 18.6202626459 + H 13.8360265024 13.4412411039 19.5085709487 + H 13.6755719498 12.2079673098 18.4577263814 + O 5.3681622858 16.1185123824 8.5259248957 + H 5.9314657774 16.0741859135 9.2888463837 + H 5.2144862987 17.1561366950 8.3544741477 + O 11.1307944357 5.9364839825 13.9181551636 + H 10.6203379431 6.5068376095 14.5149691377 + H 11.0895588300 6.3730084025 13.0233319960 + O 8.8323689298 0.2001542070 6.1292373350 + H 8.2307877324 0.0421952937 5.3486748643 + H 9.7811073496 0.2396050748 5.7189876047 + O 5.7109796423 10.1516763358 13.1829461467 + H 5.8351043307 10.2394717659 14.1628588389 + H 5.8335218020 11.0733161283 12.8810168176 + O 11.8267038798 18.2377576644 2.8483246266 + H 11.0718222068 17.6467958733 3.1777609611 + H 12.4072302047 17.6866440970 2.3116122201 + O 11.1062746050 15.1442313186 18.9115841739 + H 11.6612996193 14.4661342919 18.4703856933 + H 10.3403471216 15.1616458697 18.3452238746 + O 7.4442179994 15.0953900621 2.1609247237 + H 8.3329095649 14.6978392822 2.1375901235 + H 7.0240690683 14.6123963724 2.9306140570 + O 15.9727787611 7.6660123058 9.4310659164 + H 15.1556171820 7.8345271214 9.9288001931 + H 16.7385941650 8.0602299819 9.9257927344 + O 7.3927972952 12.2210358867 1.9925627900 + H 6.9366221475 13.0114343719 2.3637622153 + H 6.8709756856 11.4612738313 2.3256247617 + O 1.0376262988 12.1181527260 8.5815624701 + H 1.4904964216 12.8470536303 9.1721346987 + H 1.1246845983 11.2772308138 9.1038871716 + O 3.4792893221 1.9058371299 11.5289269240 + H 4.3780456075 1.5017963836 11.4461252326 + H 2.9541826495 1.0622753145 11.5987902947 + O 3.0170582657 9.7392857133 15.8108953373 + H 2.7885720261 10.6624287603 15.8926155558 + H 2.7521764071 9.2900603023 16.6103450697 + O 12.7359932941 11.8690787130 3.5455704013 + H 11.8103848852 12.0439580061 3.9444238062 + H 13.0172698896 12.7137203458 3.1893275367 + O 16.9050973322 4.8751583073 3.6356321217 + H 17.0479801786 3.9467773708 3.8148863823 + H 15.8758793908 4.9491578616 3.6359713939 + O 5.3571224136 2.6834854350 17.3729748764 + H 5.7211461183 3.0405896051 18.2177132131 + H 4.3683324711 2.6319906026 17.5545451936 + O 4.6474000120 4.3716010899 3.0991280214 + H 4.4689085279 5.1823214737 3.5401840116 + H 3.7340291668 3.9968946495 3.0231942549 + O 11.6650854567 6.0873963708 1.8544511036 + H 11.9467674866 5.4581930744 1.1391489989 + H 10.8050093596 5.7627184844 2.1813346575 + O 12.6645936833 8.0778515065 15.7182159219 + H 11.7715262535 7.7679905856 15.8793017029 + H 13.2426202794 7.3686467838 16.0557814251 + O 2.1433347731 11.9939302160 17.2196339365 + H 1.6589031382 12.8485628953 17.3681770625 + H 3.1026971976 12.2908374134 17.2298456593 + O 6.1271126930 9.3966571337 4.4613879608 + H 5.3546694192 9.9823954760 4.5116783374 + H 5.6778383393 8.4660288185 4.3445987314 + O 12.5834103375 1.7367500732 16.6912613941 + H 12.6212274868 2.2902490257 15.9139874245 + H 11.7288793205 1.3378102648 16.8244972114 + O 15.9180025788 18.6716952666 1.0868499734 + H 15.5083106523 17.7989281467 0.8287576004 + H 15.4811417893 19.3193852387 0.5149119600 + O 7.6301914644 12.0792297845 5.5999547003 + H 8.5880366081 12.2737502130 5.2990042034 + H 7.6204119466 11.1290937769 5.9598186788 + O 9.4258894527 4.8567822351 17.5885009823 + H 9.6974668006 4.3971517038 18.4237926672 + H 8.8888072684 4.2046844644 17.0784571201 + O 11.2011588379 2.8301643889 3.9416996519 + H 11.3607039405 1.9354095117 4.2780767131 + H 11.9445022236 3.3399322716 4.3923022503 + O 18.6517097966 16.4279918124 6.8038448437 + H 17.7555942072 16.5268994631 6.4949645469 + H 18.9163291122 15.6324854568 6.2569624342 + O 14.6657494065 1.7185432083 18.3855562874 + H 15.3721217089 2.2558271200 17.8710959971 + H 13.8462405521 1.7365689482 17.8088581735 + O 16.2972157202 17.3636099025 5.7753067858 + H 15.4179347781 17.7625828731 5.7893442360 + H 16.7060292825 17.7213661863 4.9893655970 + O 7.9217129666 17.2063259488 10.5011789351 + H 8.2181350342 18.0065382512 10.0381376265 + H 8.7496710835 16.6256837259 10.4492372105 + O 18.0825967033 9.2400546514 10.8179369434 + H 18.9223407332 8.7878791253 10.9754566482 + H 18.1969537612 9.9892550936 10.1323083331 + O 13.9835456469 4.4800902058 0.4540293436 + H 14.8086527662 4.9762860336 0.6751899921 + H 14.2840360427 3.5199166136 0.2349678121 + O 3.2181324275 9.6590052451 5.0137155968 + H 3.3921020834 10.5771378087 5.2819214367 + H 2.4609904231 9.7088488795 4.3810149758 + O 8.2536234444 3.1388765054 7.2386555463 + H 7.7289308036 2.9070298057 8.0492233923 + H 7.7457380170 2.6950396566 6.5152577708 + O 11.2066094109 3.1854354650 0.6072152257 + H 11.6259199560 2.7373626187 1.4256088580 + H 11.9430438327 3.0865351688 -0.0797451226 + O 3.0289201216 7.8940941098 6.9958905478 + H 2.0678483856 7.9533300990 6.7962676029 + H 3.4070495661 8.4562775576 6.2028726595 + O 7.2941931732 18.6637402098 3.9993327039 + H 7.7111149905 18.8630303186 3.1044126425 + H 6.4009412840 18.2227280916 3.7541154863 + O 14.1052899050 10.6652504144 0.2052383068 + H 14.7927943057 10.0254186203 -0.1448283069 + H 13.4182867916 10.0898541875 0.6161130033 + O 1.0925236576 7.5466608058 12.5316102904 + H 0.9203392923 6.5843661434 12.3708624520 + H 2.0313907486 7.6818994552 12.6816797763 + O 11.7900068952 11.6208908972 16.1934141266 + H 11.8751428298 10.6402058411 16.1420695774 + H 10.9501653911 11.8144921325 16.6930161004 + O 8.3914373071 5.6643692986 7.4714990469 + H 8.3464326197 4.7021270955 7.3471169362 + H 9.3411381695 5.9089502743 7.3279433026 + O 7.7847804818 0.3282183585 14.4663414379 + H 8.1941578371 0.4164407901 13.5835268930 + H 7.8728996403 -0.6239965914 14.7222942565 + O 12.8955984838 4.2749055276 5.6018210486 + H 12.4329158663 4.9595537417 6.1899114034 + H 13.4066926334 3.5778151522 6.0759345024 + O 3.9792518629 6.4057005292 4.9302660428 + H 4.8566158189 6.3764690697 5.4767500982 + H 3.3161743935 6.7817980270 5.5944880913 + O 17.7755353282 2.2578369372 4.2927674755 + H 18.4119013797 2.3009779676 5.0579284560 + H 18.0125230113 1.4178891552 3.8197228477 + O 16.9051322218 6.2344105935 7.1746691078 + H 16.6186027728 5.3019201529 7.2213410809 + H 16.6351161264 6.5997110376 8.0197524573 + O 16.5851515391 14.4477594723 2.5712538547 + H 16.7490565650 13.4941568149 2.4968058880 + H 17.2461475206 14.8936735621 1.8897026589 + O 13.5913136051 7.9921597649 13.0932779934 + H 13.7425880669 8.9502726103 13.1917808558 + H 12.9110942867 7.8088763433 13.7448283549 + O 2.0543411704 14.8678154489 1.3963068980 + H 2.6671069663 14.9287513833 0.6250280572 + H 2.4205823191 14.0920874428 1.8576960872 + O 16.4945774407 2.4233976421 16.5636040626 + H 17.2582502032 2.7915926796 17.0480252581 + H 16.1446370502 3.2000513064 16.0075357863 + O 17.1377217488 10.7044533422 13.2857701024 + H 17.3099884668 10.1690819299 12.4876221131 + H 17.4660017429 11.6306151786 13.1441441160 + O 9.7662745074 0.5498842619 12.2015996269 + H 10.1948147135 1.3139937543 12.5942886520 + H 9.5388542674 0.8615179137 11.2810718109 + O 2.5569652399 6.8517037806 2.3921128022 + H 3.0006418844 6.9115031897 3.2695918525 + H 1.6963023076 7.3431798692 2.4340548446 + O 8.3439787324 9.5055357006 6.4854331655 + H 7.7873768186 8.8168392146 6.0474960855 + H 9.2659608016 9.1595664763 6.5280843251 + O 2.9248281705 15.2912508176 7.0901287779 + H 3.6806620262 15.0559169054 7.6940138937 + H 2.9859799752 16.2847258810 7.0972825117 + O 15.6855303431 8.1225691000 0.6995607116 + H 14.9017174343 8.1760925902 1.2832412821 + H 16.3738044029 8.6108070279 1.1899942982 + O 3.0410686072 3.3317249407 5.4803605879 + H 2.1270989450 3.0210415993 5.7694446617 + H 2.9323108352 4.2725644172 5.2553965711 + O 7.0523948750 13.0688402720 18.4900512755 + H 7.2760093895 14.0157127100 18.5450454736 + H 7.1082435717 12.6389826733 19.4914455918 + O 2.7321221698 0.5385178682 18.3279581652 + H 2.5126644807 0.6202623541 19.3084859588 + H 2.4788063954 1.4137679496 17.9406269825 + O 15.6385558180 5.1067917127 15.3066771189 + H 16.2847775787 5.6024161266 15.8910276521 + H 14.7752809656 5.6295988208 15.4034365673 + O 0.4692996956 9.8890540057 17.5829523823 + H -0.3380453840 9.9711019314 17.0581100428 + H 1.0572551721 10.6395362661 17.3715028579 + O 11.2898446554 6.1146078522 7.2262151439 + H 12.0714189296 6.2560440898 7.7587968714 + H 11.4250571227 6.7531468978 6.4966163764 + O 11.1148283161 15.7731945547 14.7165515609 + H 11.5947801830 14.9659868146 14.3036399425 + H 11.4292920570 15.7931300376 15.6474214516 + O 0.8932553715 14.6584264714 5.2453954513 + H 1.0257802301 13.7311097466 4.9087690246 + H 1.7661764215 14.8900120981 5.7410525766 + O 9.1652307266 12.0889326619 16.6550571849 + H 9.0280402722 12.6942415301 15.9078319678 + H 8.4946992922 12.3353086320 17.2826366122 + O 17.9406676184 9.9437357173 1.3818284561 + H 18.3865042737 10.0332220855 0.4943379567 + H 17.4141481299 10.7782719765 1.6102788797 + O 4.7090644446 12.7589277439 17.0440460797 + H 5.4989143662 12.9096295534 17.6842572498 + H 4.7390481267 13.3800426883 16.2303500671 + O 4.4043571182 13.9423757486 14.5680141130 + H 3.5079417975 13.6553703844 14.3268362878 + H 4.3621065923 14.9290212954 14.4399862462 + O 10.3953494697 0.2732527905 0.1981300997 + H 9.6097423982 -0.2293723788 0.5388085725 + H 10.1933908971 1.2432572941 0.2168146687 + O 1.2058403719 10.0309225974 2.7199765162 + H 0.3091844590 9.7413130657 2.4392602442 + H 1.5810207910 10.3724374124 1.8584597741 + O 10.7809166911 12.3283770442 5.6008971378 + H 11.0527104299 13.0149210216 6.2677478840 + H 10.7291784995 11.5381367517 6.0983864795 + O 0.4885840776 2.6311222818 6.8118339609 + H 0.5247628625 2.1231351676 7.6900893810 + H -0.0446679399 3.4128032440 7.0914768871 + O 13.0419200985 5.3411169640 16.9665070902 + H 13.5477526691 4.9960061232 17.7865042083 + H 12.0826838501 5.1011902271 17.0098612086 + O 16.5224287437 0.0930771740 14.4089248287 + H 16.0374250157 0.3179383340 13.5746510064 + H 16.3969014547 0.8248580437 15.0534612386 + O 17.5939463784 6.9748751298 16.5572421427 + H 18.1745443298 7.3820549460 15.8721970364 + H 18.0634442644 7.2548435753 17.3890133757 + O 2.0294957729 18.3433138082 11.2182997687 + H 2.2794870692 17.7761602674 11.9820730093 + H 1.7206273426 17.7718041683 10.5092854173 + O 0.3344084132 8.4205939573 14.9469333448 + H 0.9866343804 9.1261710063 15.2763664993 + H 0.6890863752 8.1250068794 14.0777008066 + O 18.8261726777 7.7025880109 5.8160991620 + H 18.3696708118 7.0155527177 6.3648506746 + H 19.4106370271 7.2091039648 5.1710288979 + O 11.1038792612 2.7918936467 7.8145498846 + H 11.6100460102 3.4609813556 7.3345534404 + H 10.2736111200 2.6696851438 7.2888714552 + O 11.7626062069 17.6790919569 12.5290458395 + H 10.8927186009 18.1390965547 12.3726978526 + H 11.6363873181 16.9733971275 13.1935176646 + O 8.1723333876 2.7856526816 11.1405838963 + H 7.8352626876 3.2080663502 11.9362298177 + H 8.6625515088 3.5465406954 10.6392399587 + O 18.7453763432 10.2724808812 6.2821568035 + H 18.9734265736 10.6048821895 7.2092962880 + H 19.0450156764 9.2765826703 6.3267763955 + O 17.2908369764 12.2307763352 8.5985978092 + H 18.1859105948 12.4885979146 8.3953385437 + H 16.7874424600 12.2363903975 7.7700906414 + O 14.5392684303 1.8948269744 6.0977640164 + H 15.2863483225 1.5542829660 5.6118633044 + H 14.3667047817 1.2771007872 6.7937044756 + O 17.0477921743 12.2235068868 18.0173706119 + H 16.1770171086 12.6064885368 17.9609916526 + H 17.1238817833 11.7555534446 17.2009129742 + O 12.7363214122 8.6611615188 1.5546619308 + H 12.8197832414 8.8341166752 2.5042186446 + H 12.3831219979 7.7670272991 1.4942086959 + O 18.9169127965 4.1642791576 9.0304163984 + H 19.1745074705 3.3071430325 9.4211838775 + H 18.3772493784 4.6166232219 9.6976062279 + O 4.5559749366 16.7411077343 16.5783236446 + H 4.6317441319 16.4793552433 17.4661666326 + H 3.8106520538 17.3776396098 16.5779053394 + O 6.7038545041 1.0596561368 0.9888341864 + H 7.0150777775 1.9372010016 1.1399289198 + H 6.1849331128 1.1284742566 0.1597384588 + O 7.4406976260 6.3007387510 1.3912429987 + H 6.8520536365 6.2527735486 2.1931370795 + H 8.3169669547 5.9616545859 1.7290441022 + O 6.0372430150 0.5797247246 11.7574355268 + H 6.3088292361 -0.2338803988 12.1961668938 + H 6.7949322232 0.9989201811 11.2561631476 + O 14.1014391961 14.2294231962 2.0309069811 + H 13.8490448861 15.2171573900 1.9477874854 + H 15.0825539960 14.3055543658 2.2062314277 + O 9.3987310997 4.9064776015 10.2604779532 + H 9.0386305452 5.2250213609 9.4162056342 + H 10.3749591564 4.9080716926 10.2106688881 + O 6.3289762422 6.7261540235 6.3423898676 + H 7.1543961315 6.3951122379 6.8661814955 + H 5.9900736845 7.4911352061 6.8835699586 + O 3.8650979746 0.1119830626 5.1784920805 + H 3.7959871314 1.0369677105 4.8291619271 + H 2.9752814396 -0.0185024387 5.5582306064 + O 3.5306652133 17.2172728856 13.3117324744 + H 3.4905124491 17.7249125929 14.0788151799 + H 4.4349211325 17.2646898109 12.9069734216 + O 12.1147515050 2.5292000199 10.2568970171 + H 11.8279680258 2.7241209408 9.3464877657 + H 11.2496885445 2.6563405584 10.7306600480 + O 18.8803664109 15.8911969308 13.0063790111 + H 19.0386686756 16.6400788971 13.5656404618 + H 18.4757101064 16.2169805353 12.1950708469 + O 6.6461689620 2.3464124746 9.1235983558 + H 6.9910789444 2.5823662742 10.1112989844 + H 5.6815148837 2.2356935719 9.2681128541 + O 13.9067259460 15.0482122922 16.7031074821 + H 13.8493714988 14.3656926459 17.5249419364 + H 13.9052778049 14.4338806533 15.8984630749 + O 10.8183547795 16.1817661770 4.3570811285 + H 10.1640180206 16.0574827516 5.0699471265 + H 10.7529052732 15.4225955384 3.7352376112 + O 10.3200413743 15.7055568651 9.7035810366 + H 10.5270974466 15.0852297918 9.0044026330 + H 11.0915601184 15.7439369574 10.3116186558 + O 0.7463202883 16.7602635305 9.4001894367 + H 0.6269081117 16.7043297418 8.4487543245 + H -0.1878101233 16.7244133446 9.7313473762 + O 16.1579042205 14.4319085250 5.3377183814 + H 16.3272229522 14.2189778419 4.3942751763 + H 15.9239935282 15.4017338043 5.3192176825 + O 0.2910043744 4.5057650504 12.1115730899 + H 1.1732585252 4.6712079810 11.6965319028 + H 0.2915324797 3.5626005055 12.2356875938 + O 6.9100678982 7.4360259692 17.9883769357 + H 7.2971033744 7.0102259796 18.8045655675 + H 7.6111039937 8.0150758448 17.6343440830 + O 6.1874725164 3.8871022548 0.5213058707 + H 6.6558855594 4.7202267005 0.3339121219 + H 5.7577169865 4.0879063751 1.3923730905 + O 15.7050156646 3.8025161628 7.7924411068 + H 15.3247033430 3.2251586660 7.0864809161 + H 15.3241189884 3.6766442674 8.7072554601 + O 11.5912968488 13.3179313968 11.3151210028 + H 11.6057414081 13.4321962119 12.3364062137 + H 12.5241158304 13.1802093746 11.0828242283 + O 17.9559513576 13.1775717208 12.5718595048 + H 17.9863061962 13.6931700980 11.7144890566 + H 18.3084666346 13.8188701150 13.2517856757 + O 13.6673724664 13.6174272056 6.1000237501 + H 13.5278657240 12.8134305011 5.5567242211 + H 14.6156650030 13.8329214233 5.9010077917 + O 6.0112639386 13.7055711241 4.2100143762 + H 5.9155886613 14.4618995848 4.8325208641 + H 6.6331215026 13.0019261377 4.7259163975 + O 2.4552203960 10.0598993734 10.4097276121 + H 3.0860763061 10.6052366001 10.8674990397 + H 2.7567147738 9.2139041216 10.7529928616 + O 2.6712906192 5.3612274764 10.8900590903 + H 3.6169769314 5.2151142336 11.0511068266 + H 2.5997468050 5.2346652373 9.9235124990 + O 1.7555379523 15.0845159132 17.3709774877 + H 2.7139773587 15.0836026627 17.1841186982 + H 1.5681166132 16.0197115510 17.2541075334 + O 17.8240575239 18.7259577257 3.2144843638 + H 18.4754078889 18.0072897832 3.2428438478 + H 17.3202408955 18.6893392678 2.3422370147 + O 12.9219027854 1.3982432984 1.7136746888 + H 13.4194582382 1.4526894524 0.8501494987 + H 12.2743672470 0.6451233884 1.6009261829 + O 13.1503249477 16.8341599242 0.9154259156 + H 12.4932960879 16.4255272477 0.3366882087 + H 13.9711455453 16.9580587497 0.3774291224 + O 17.2828388832 17.2898737296 10.8877819801 + H 16.4662686848 16.8261088333 11.1614272971 + H 16.9597054769 18.1956217442 10.5814929890 + O 4.3770392589 18.3124753995 7.9372015227 + H 4.5375118615 18.6838889891 7.0557557315 + H 4.2839234000 19.0875040961 8.5425858563 + O 11.8706436712 17.2717475364 6.9608637273 + H 11.9217409332 16.7337393640 6.1363380517 + H 10.9886244019 17.0400375242 7.2889572769 + O 8.5074262480 0.3815280970 9.0705223149 + H 7.7142008223 0.9347361010 9.2582770837 + H 8.5766476930 0.4024015958 8.0886821616 + O 13.8710447436 5.8761593508 8.2525872215 + H 14.5618913859 5.3362912659 7.8951494606 + H 14.0744519050 5.9460793886 9.2308836161 + O 19.0457934245 7.4827979974 0.2062744586 + H 18.5704955215 7.6606945548 1.0372633359 + H 19.2838483040 8.3986794293 -0.1015679472 + O 13.5713936628 0.1441727878 10.9505358057 + H 12.9233052026 0.9294694920 10.8915953737 + H 13.0685725516 -0.5304803356 11.4527191479 + O 1.7889429128 17.7356143847 16.8045531109 + H 1.2153866554 18.0165922668 16.0574646209 + H 1.8933708813 18.5331659044 17.4562895270 + O 4.0228087246 8.4170090488 12.1432288252 + H 4.6237243823 8.3002018713 11.3658566912 + H 4.3954190251 9.2190206416 12.7137163926 + O 4.0311222535 13.1258538744 2.1635276973 + H 4.3886011050 13.4036224863 3.0019700589 + H 4.2206031186 12.2076964552 2.0958011555 + O 15.9437058554 2.7181218385 13.0339180005 + H 15.3878081893 3.1663783045 12.3208020026 + H 16.1196485555 3.5133049090 13.6344813843 + O 0.2216312185 18.5290168725 14.2401064483 + H -0.7327581380 18.6859886863 14.3729451080 + H 0.4222168862 18.8817022947 13.3248065676 + O 2.3560581997 3.2592286577 17.7391114208 + H 2.2571156648 4.1129011635 18.3583431777 + H 1.6412915410 3.3784706415 17.0863617780 + O 14.9706339456 0.2079684423 3.7952629154 + H 14.0955404079 0.4406194858 3.4079117179 + H 15.5829963359 -0.0043749693 3.0856618082 + O 3.6427504657 2.4899238366 9.1220092197 + H 3.6584577810 2.4606197374 10.1201423392 + H 3.2677761021 3.3575447075 8.8191657842 + O 11.2343765766 0.2184752718 5.0067934570 + H 11.8450947379 -0.0481751259 4.1863120384 + H 11.5399805444 -0.2464009445 5.8205386745 + O 6.5219559368 2.7042457132 5.3040501890 + H 5.7894892557 3.3355195998 5.0533838409 + H 6.3486804122 1.8592188595 4.8698577586 + O 14.5092105015 10.6233778279 13.5941113327 + H 14.3162007167 11.1213756410 12.7740510479 + H 15.4885432716 10.5202706973 13.4837946090 + O 1.2435905743 18.5468615239 6.1291119717 + H 0.8280881597 19.2603784272 6.6118512432 + H 0.7596533826 17.7010076849 6.2766893495 + O 18.4914187493 1.9545405071 12.3720014193 + H 17.5806239001 2.0611980787 12.6838051190 + H 18.3851327738 1.7833305363 11.4252014228 + O 14.7691660234 3.4309874201 10.4168567114 + H 14.5800346003 4.2460413389 10.9786298683 + H 13.9278061435 3.0311559945 10.1592623969 + O 3.9783812494 12.0557465064 6.0125777466 + H 4.5947595438 12.3651500123 6.7360430835 + H 4.4792456941 12.4572739420 5.2365116496 + O 9.2231780510 16.7484160865 6.9515338808 + H 9.0374864007 17.7248707560 6.7053614073 + H 8.9149637898 16.6166726716 7.8661733842 + O 16.3603449529 14.3990079072 10.1905642729 + H 16.7912700236 13.9024659803 9.4527118998 + H 16.2026732442 15.3355848559 9.9406689835 + O 16.2066258364 0.8187808607 10.7644675337 + H 15.3193792529 0.5810651950 11.0915429936 + H 15.9939379683 1.3389532815 9.9436646463 + O 2.3546847513 14.2798439704 9.8012847680 + H 2.1550979237 14.3131537969 10.8083712675 + H 1.8860721853 15.0857757769 9.4492419353 + O 12.7342140500 3.5794929606 14.8301653717 + H 13.5027495893 3.6427130385 14.1979188072 + H 12.9566244461 4.2275853678 15.5330362224 + O 7.8406396658 4.2614647683 13.3265075936 + H 7.7602340758 5.2537208789 13.2391794552 + H 7.8503852292 4.0426242334 14.2548654010 + O 1.1115302080 1.5605125265 9.1976807862 + H 2.0122128329 1.8092213985 9.2363657506 + H 0.9080619896 0.9385272000 9.9298995001 + O 2.5302770194 4.8871878057 8.3132970382 + H 1.5603561037 4.7539302418 8.2586895511 + H 2.7781510433 5.6447974782 7.7248088706 + O 12.1173523457 13.4130193482 14.2321306920 + H 11.6732351899 12.7746877776 14.8782963352 + H 13.0482372076 13.0694394356 14.1981842954 + O 8.3257493798 9.3359125124 16.5867066247 + H 7.4709709670 9.7367639216 16.2906394083 + H 8.9215677468 10.1241090467 16.6987610739 + O 16.3056581905 10.4776172202 5.0176846050 + H 17.1612528182 10.4666739966 5.5859170295 + H 15.9812248773 9.5252855180 5.0612000404 + O 8.7418198906 14.1467683033 14.2900137873 + H 8.3252006023 14.9662926138 14.6541494245 + H 9.6777597931 14.3967445180 14.1774251499 + O 5.1719702411 14.6036992771 10.9273969787 + H 5.6331136092 13.8219635729 11.2984726690 + H 4.2885074303 14.3404071235 10.6174443200 + O 4.4531348970 0.3473569505 15.0820862255 + H 4.4833193067 0.5854762083 16.0496371088 + H 5.1495830143 0.9371673023 14.7171972616 + O 15.6937999501 16.3448773185 18.6575804341 + H 16.6150920319 16.6420304325 18.3076943782 + H 15.2661363140 15.8339879146 17.8884808762 + O 14.7220909904 5.4452541664 12.2509396840 + H 15.7043785316 5.6090993668 12.3257190305 + H 14.3179400606 6.3264373262 12.1761900635 + O 10.6696330849 3.2361638124 13.0010886496 + H 11.4086439543 3.5566336354 13.5651118214 + H 9.8511472309 3.7814303357 13.1679770158 + 632 + i = 60, time = 60.000, E = -3626.0545914142 + O 11.6971472010 10.9588341220 9.6521391276 + C 12.9542716318 10.2974213399 9.9831225345 + H 13.1786980188 10.3594046109 11.1133084688 + C 10.7745276761 10.0732187742 10.3890063497 + H 10.8014994530 10.2591832662 11.4609933411 + H 10.6607220393 8.5255114648 9.0959730870 + C 11.1598250905 8.7067865897 10.0389369089 + O 10.8207945515 7.7620788835 11.0880453447 + H 9.8827215237 7.5076426463 10.8615082232 + C 7.2143659877 10.3496136436 9.4949775778 + N 7.6288171857 11.6184638758 9.3110617416 + C 8.9219244258 11.6578288986 9.5889682507 + H 9.6705250909 12.4512471361 9.4221870450 + N 9.3383548683 10.4048953068 9.9977660292 + N 5.8511121684 8.3400604399 9.5850048449 + C 6.9892828829 7.7837520332 9.9478942756 + H 6.8071549612 6.6707283744 10.0447017533 + N 8.2042928833 8.1916022659 10.2138652427 + C 8.2117535709 9.5522416571 9.9829732249 + C 5.9606327865 9.7233418141 9.3221290213 + N 4.8313819306 10.3496216349 8.8657696612 + H 3.9099910325 9.9248016302 8.9870818228 + H 4.8417111770 11.3006267474 8.6044117456 + H 12.8570463103 8.5166921409 8.6874024911 + C 12.6764825575 8.7965704843 9.7496956002 + O 13.5346382523 7.9345728459 10.5580982952 + H 13.3396590292 8.1861598655 11.4750375596 + C 14.1619006170 10.8744258978 9.2189196230 + H 15.0964657922 10.3420708161 9.4151794995 + H 14.3085078431 11.9420630624 9.4666073957 + O 13.7901894672 10.7653573021 7.8588866471 + H 13.9149605129 11.5961631934 7.3620043090 + O 15.6092958483 16.5060204357 15.2111931145 + H 14.9537218574 16.5944047518 15.9201184726 + H 15.8276789008 17.4071673019 14.8452745833 + O 2.3764732257 14.6405468037 12.7177663484 + H 2.8324428990 15.5205391592 12.8225760568 + H 1.4639295513 14.8778350203 12.8870583304 + O 9.2395709348 4.6541700765 3.0775161885 + H 9.8529751317 3.9352404622 3.1690432712 + H 9.3984581663 5.0640626205 3.9712584903 + O 15.3457186797 13.8592661406 14.6427084344 + H 15.8697468889 13.5661131775 15.4012428925 + H 15.5845551579 14.7965592925 14.5713889305 + O 0.7322833658 12.0435690912 4.5829382634 + H 0.3648825244 11.4633787416 5.2479922848 + H 0.8217565586 11.4712560859 3.7798504663 + O 0.8301150703 5.4406534032 4.4680108291 + H -0.0473013658 4.9867149850 4.3510292604 + H 1.2850459692 5.1257339332 3.6842416395 + O 6.8164395471 16.4394254881 14.8842374014 + H 6.4222182264 16.5977988483 14.0050900941 + H 6.0826175078 16.6471822160 15.4558098528 + O 18.0414495274 4.3635624125 17.9358844282 + H 17.4506024723 4.6753957211 18.6461227965 + H 18.3888180448 5.1138684803 17.4137897870 + O 1.8624373385 5.3483259210 0.2725903984 + H 1.1580057076 5.9826614976 0.1055861381 + H 2.4638031103 5.7409058153 0.8862688887 + O 17.2192985364 6.3031218561 12.1958332510 + H 17.3515972063 6.8507928590 13.0029957884 + H 17.8954225842 5.6362467187 12.1921838795 + O 11.2159351100 7.2781758918 4.8168862184 + H 11.4795079208 6.6515772969 4.1150784823 + H 11.6983294303 8.1038432278 4.5087281861 + O 3.0906873183 9.7297202797 0.5436400351 + H 3.5254679684 8.9801349696 0.0699343474 + H 2.9904214466 10.4241711825 -0.1503771486 + O 18.7837806000 1.9867120340 1.1139054191 + H 18.1810495213 2.4644030423 1.7424764444 + H 19.1428054534 2.6731384965 0.4627480365 + O 14.2121488067 18.6117804190 8.0526224433 + H 14.0140206308 18.6241354883 8.9971218916 + H 13.3689157348 18.3090008741 7.6396614994 + O 8.6622651189 15.4343428541 17.7835529763 + H 8.5528299532 15.5203911553 16.8322588116 + H 8.6351454197 16.3001241359 18.1232496410 + O 14.6264897199 13.4515251334 12.0655649632 + H 15.4522173376 13.5545796774 11.4995050674 + H 14.9903414313 13.3825704741 12.9625307141 + O 14.4304100216 5.3424584672 3.6582309529 + H 13.9375690991 5.0196382662 4.4084105231 + H 13.8592247091 5.4089950909 2.8934233909 + O 4.6500110597 15.6256618133 0.2757999535 + H 4.9593859128 14.7288912172 0.5958293795 + H 4.6782620665 16.1571819753 1.1130606534 + O 5.7848118611 10.4575970904 16.1276215559 + H 5.0402301878 9.8946778326 16.2812899848 + H 5.4455347883 11.3388838631 16.4862124647 + O 9.8597525229 14.3178094842 2.2157105829 + H 10.5268021643 14.7461918846 1.5829986497 + H 10.1005317971 13.4123530196 2.4469414917 + O 4.2710657817 7.8751441649 18.0476503292 + H 5.1899777424 7.7511279921 18.0066945606 + H 3.8616815862 7.0186829279 18.2833214991 + O 18.3660328991 14.8572337855 0.5991747569 + H 18.3765343282 13.9340417906 0.1479301014 + H 19.3194444159 14.9682095026 0.8556139243 + O 11.3514570872 9.6256011752 6.8696964689 + H 12.0614961060 9.4896276340 6.2057718367 + H 11.7483856292 10.2534684549 7.4826125854 + O 7.5699864449 3.1073465724 15.8176119019 + H 7.8782840525 2.1589017394 15.7548139510 + H 6.6652975818 3.1002006630 16.2031728134 + O 5.8743043042 16.7572211413 12.1809125872 + H 5.6694506656 15.9551301649 11.6855595322 + H 6.8242564598 17.0050458403 11.7058488293 + O 2.1072454672 3.5133753266 2.6886626500 + H 1.8754043829 3.8556308970 1.7562411976 + H 2.1004750782 2.5063814017 2.6693094773 + O 6.1586952251 15.9376249894 5.7347942726 + H 5.7986487470 15.9379923015 6.6221425065 + H 7.0982571601 16.3095778463 5.7736609045 + O 1.7409603586 0.8104614927 2.3326545242 + H 1.7606299341 -0.1549862134 2.6869866309 + H 1.0047851281 1.0260690081 1.7254079047 + O 16.1487069483 11.5186522685 2.3436806588 + H 15.8741144207 10.9851606923 3.0988740640 + H 15.5240638359 11.2937263879 1.6138348938 + O 11.7945423726 13.8637628259 8.0237308949 + H 12.2274639176 13.6075494630 8.8217305131 + H 12.5285861282 13.9504073973 7.3475499062 + O 13.2032091439 9.4447996617 4.5965902974 + H 13.2212592081 10.4272566278 4.4060084240 + H 13.9818769525 9.2281569521 5.1445761505 + O 14.7745848748 16.2096294043 11.7831625744 + H 13.9325494464 16.5020301407 11.4184873468 + H 14.6438299095 15.2345489062 11.9624547360 + O 8.1531470865 17.3840474705 0.5492618130 + H 7.3311187248 17.9342423029 0.3589107403 + H 7.8042991557 16.7311706866 1.2309154211 + O 9.9336200918 7.2381742148 16.0412011410 + H 9.7250835764 6.4772715242 16.6062501757 + H 9.2460498292 7.9086376056 16.2069577430 + O 5.6928297207 13.1110899532 7.7519967124 + H 5.5625973392 13.8124180707 8.3885023408 + H 6.4562862606 12.6362848411 8.1105574231 + O 16.5300879778 5.4104100021 0.8837343819 + H 17.0723188808 5.3685741194 1.8074216455 + H 16.7454019410 6.3256828992 0.6495605756 + O 6.5403211676 12.7977743671 13.2279090931 + H 7.3830075745 13.1891398074 13.5851064437 + H 5.7668557520 13.2788395504 13.6564822093 + O 15.4400034341 7.8465256088 5.0230378298 + H 16.0204227267 7.3103199957 5.6548769462 + H 15.1260063199 7.1848437945 4.3451057955 + O 5.1300719981 10.4284537470 2.0611339098 + H 5.3029283317 9.7352603247 2.7662705340 + H 4.3248744767 10.1051218665 1.6244114774 + O 4.9622662174 17.1063434403 3.3653212792 + H 5.2932951195 16.6858800995 4.2039686403 + H 4.2022850970 17.6654817454 3.7027386146 + O 1.0116476951 16.8405397379 3.3049773567 + H 0.8762470280 16.2492368399 4.0680336654 + H 1.2667564043 16.2421560595 2.5495786415 + O 17.1095772427 10.0532696906 15.9498851210 + H 17.3494746744 10.2067021324 15.0403006301 + H 16.5456991120 9.2406699987 15.9633346729 + O 18.1639199865 7.6236504171 2.8246829765 + H 18.0149967007 8.3802613040 3.4178277234 + H 18.3103378577 6.7464045920 3.3682440503 + O 13.5000178523 13.1705099495 18.6208518297 + H 13.8187284687 13.4474119244 19.5036374513 + H 13.6818442311 12.2003169207 18.5051336489 + O 5.3640127751 16.1197822229 8.5264952811 + H 5.9921933767 16.1014729263 9.2824504616 + H 5.2414516407 17.1218994835 8.3725955648 + O 11.1372887358 5.9391910066 13.9194539237 + H 10.6029529057 6.5125496644 14.5275727911 + H 11.1014166401 6.3937750075 13.0360302864 + O 8.8310903748 0.1957855117 6.1303244492 + H 8.2245484339 0.0691220607 5.3265156770 + H 9.7684183133 0.2210723208 5.7245192421 + O 5.7170750184 10.1536653396 13.1864557728 + H 5.8380001414 10.2196983463 14.1731610218 + H 5.8429020961 11.0862394662 12.8858903127 + O 11.8191771296 18.2334635591 2.8446978891 + H 11.0518072308 17.6537875591 3.1881444407 + H 12.4111877549 17.6723429747 2.2762432636 + O 11.0999205707 15.1352923156 18.9213196850 + H 11.6545582590 14.4522368384 18.4726029912 + H 10.3330356013 15.1590364892 18.3537713838 + O 7.4393839430 15.1004728401 2.1611086465 + H 8.3388761451 14.6798581964 2.1334748001 + H 7.0071203483 14.6170173313 2.9413950407 + O 15.9724269975 7.6699337608 9.4319816273 + H 15.1282244165 7.8654298993 9.9175981661 + H 16.7460328279 8.0575736781 9.9210518421 + O 7.3978055026 12.2242375767 1.9865131940 + H 6.9503709400 13.0037939071 2.3722112746 + H 6.8404180603 11.4534306082 2.3116754741 + O 1.0379660311 12.1130178007 8.5940217120 + H 1.4875205899 12.8693047614 9.1523415733 + H 1.1491132209 11.2960133790 9.1319010329 + O 3.4751463696 1.8972128378 11.5321054466 + H 4.3992772150 1.5134696790 11.4255234628 + H 2.9631408725 1.0515996723 11.6021646393 + O 3.0130591483 9.7367026175 15.8078415964 + H 2.7868932008 10.6656755378 15.8940907997 + H 2.7497852526 9.2997974859 16.6314915918 + O 12.7308254212 11.8647391752 3.5472135360 + H 11.8292250708 12.0290553122 3.9364437072 + H 13.0244045705 12.7415505670 3.1629477628 + O 16.9031046949 4.8624872924 3.6417784536 + H 17.0317935872 3.9176147604 3.8265140914 + H 15.8740301036 4.9412955789 3.6546512693 + O 5.3649751182 2.6835949824 17.3657624718 + H 5.7329219242 3.0349439223 18.2178443252 + H 4.3622505777 2.6558988144 17.5405092328 + O 4.6420384961 4.3649536167 3.0960337495 + H 4.4452163921 5.1891641071 3.5186307354 + H 3.7176179986 4.0016582166 2.9897589474 + O 11.6609880391 6.0916729368 1.8505290763 + H 11.9622287737 5.4512259943 1.1279437993 + H 10.7987561422 5.7630622792 2.1630645762 + O 12.6703713171 8.0811170428 15.7211820533 + H 11.7990150737 7.7615996752 15.8707669764 + H 13.2350882599 7.3903474587 16.0376207361 + O 2.1486752977 11.9865163612 17.2266516604 + H 1.6854368027 12.8483755244 17.3638384589 + H 3.0909501272 12.3021780070 17.2229794118 + O 6.1187778692 9.4030686752 4.4671774511 + H 5.3478550426 9.9682380985 4.5088156021 + H 5.6903425749 8.4575194036 4.3236369428 + O 12.5839317620 1.7330341908 16.6918857048 + H 12.6178706017 2.2934940026 15.9096113941 + H 11.7276233749 1.3320193982 16.8071124626 + O 15.9229330347 18.6700047527 1.0900755827 + H 15.5210982225 17.8029569058 0.8129052423 + H 15.4961974469 19.2956922124 0.5277222019 + O 7.6316332742 12.0770373730 5.6029974545 + H 8.5738642282 12.2708275454 5.3144924547 + H 7.6375252366 11.1167341691 6.0049095626 + O 9.4302981066 4.8582510814 17.5855777201 + H 9.6887369563 4.3819340115 18.4300568721 + H 8.8761549565 4.1875476512 17.0687944170 + O 11.1938653646 2.8354194894 3.9362401333 + H 11.3340313881 1.9339234327 4.3068074202 + H 11.9356109391 3.3369799509 4.4208620354 + O 18.6540567260 16.4304726061 6.8013006948 + H 17.7574896540 16.5646516411 6.4815970684 + H 18.8882615667 15.6449485270 6.2563472121 + O 14.6648509255 1.7284614736 18.3852100247 + H 15.3678044274 2.2521513558 17.9109879651 + H 13.8549099540 1.7392239937 17.8200203570 + O 16.2905009341 17.3532133436 5.7766499513 + H 15.4248534826 17.7757227882 5.7957186499 + H 16.7298809147 17.7367820394 4.9924688765 + O 7.9187655004 17.2046907765 10.4986670922 + H 8.2205935917 17.9962166970 10.0415303531 + H 8.7702087451 16.6386441087 10.4419884648 + O 18.0925682653 9.2363341787 10.8172750456 + H 18.9068283295 8.7502818916 10.9796765158 + H 18.2311133777 9.9981449624 10.1343649223 + O 13.9852151455 4.4817903986 0.4524126689 + H 14.8003002624 4.9849617796 0.6531407043 + H 14.2897026867 3.5446269928 0.2380458611 + O 3.2235128571 9.6688862617 5.0128940640 + H 3.3712656593 10.5961682086 5.2936290153 + H 2.4577301064 9.6980628671 4.3901562346 + O 8.2468730269 3.1408236700 7.2433905134 + H 7.7449365249 2.9218916371 8.0706503799 + H 7.7249458516 2.7097388383 6.4998800632 + O 11.2067156267 3.1853343401 0.6087440548 + H 11.6012789987 2.6948333678 1.4417601417 + H 11.9317411562 3.0889235833 -0.0838970137 + O 3.0293035466 7.8921114331 6.9867286530 + H 2.0794478433 7.9528033040 6.7952379170 + H 3.3830073353 8.4673149828 6.2437696260 + O 7.2896205791 18.6713676944 3.9900565287 + H 7.7045035640 18.8604454504 3.1063980340 + H 6.4393966411 18.2058203418 3.7762668055 + O 14.1059589937 10.6610004378 0.1982428329 + H 14.8023134464 10.0347095386 -0.1371893811 + H 13.3927690770 10.0752825153 0.6238822329 + O 1.0883391144 7.5437305246 12.5380926743 + H 0.8902545734 6.6047154229 12.3493452677 + H 2.0592899476 7.6775344727 12.6948187381 + O 11.7927399051 11.6212526999 16.1910937606 + H 11.8677301557 10.6446365211 16.1485529472 + H 10.9372276787 11.8220511893 16.6894583125 + O 8.4009760747 5.6727720295 7.4741450356 + H 8.3424090892 4.6630519364 7.3457067283 + H 9.3434289828 5.8968095852 7.3237898974 + O 7.7877557217 0.3299843915 14.4603928755 + H 8.2046461206 0.3957784735 13.5765276514 + H 7.8467515514 -0.6218225911 14.7420722040 + O 12.8945131474 4.2683462263 5.6059828024 + H 12.4472097802 4.9532774838 6.1871655075 + H 13.4259696820 3.5739857501 6.0847356663 + O 3.9771753552 6.4041438874 4.9294635907 + H 4.8454399504 6.3801971728 5.4505200694 + H 3.3407271408 6.7844621647 5.6102252620 + O 17.7722575253 2.2575325313 4.2961795994 + H 18.4229849458 2.3170203586 5.0574349138 + H 17.9782821238 1.3771567890 3.8028801290 + O 16.8957436216 6.2401133178 7.1740247098 + H 16.5964371969 5.2973301105 7.2080943096 + H 16.6575476972 6.5864024255 8.0281365212 + O 16.5801561116 14.4494223289 2.5717254971 + H 16.7229257512 13.4882056773 2.4940259784 + H 17.2264744435 14.8501693664 1.9136255889 + O 13.5907054365 7.9958325892 13.0943892028 + H 13.7462140822 8.9245697862 13.1582627290 + H 12.9349020827 7.8090273503 13.7504316007 + O 2.0543592982 14.8674154446 1.3925089359 + H 2.6534113922 14.9155624846 0.6096838924 + H 2.4193773737 14.0722700919 1.8521056545 + O 16.5013238183 2.4174091904 16.5638519853 + H 17.2375434864 2.8099340218 17.0553940271 + H 16.1317121407 3.2195592110 16.0568450955 + O 17.1355483491 10.7064666605 13.2875469080 + H 17.2719877561 10.1708903641 12.4900091918 + H 17.4526255107 11.6010758725 13.1613908183 + O 9.7557517978 0.5494649847 12.2041064053 + H 10.2246370994 1.2957636206 12.6167001701 + H 9.5339617230 0.8727056797 11.2857705069 + O 2.5594931620 6.8550237355 2.3882767191 + H 3.0213007918 6.9020038348 3.2707661598 + H 1.6888727460 7.3241719999 2.4479346322 + O 8.3374564580 9.5055114842 6.4847617494 + H 7.7703494644 8.8144345655 6.0602664771 + H 9.2891750576 9.1607528736 6.5113906203 + O 2.9250841216 15.2926615942 7.0906990747 + H 3.6910421269 15.0460422804 7.6848829123 + H 2.9647751304 16.2856735859 7.0993942410 + O 15.6847444189 8.1220860485 0.6924209803 + H 14.9061784099 8.1592322639 1.3234364630 + H 16.3871723988 8.6083139575 1.1939682741 + O 3.0343573450 3.3336087623 5.4841911469 + H 2.1043432838 3.0053692884 5.7404347315 + H 2.9479557008 4.2768388238 5.2604610691 + O 7.0597899975 13.0717762239 18.4926813350 + H 7.2741865694 14.0268640838 18.5618947419 + H 7.1139051378 12.6356985173 19.4588763146 + O 2.7371095278 0.5411651773 18.3313168949 + H 2.4961177938 0.6064521565 19.3065399726 + H 2.4833064235 1.4114061125 17.9357325878 + O 15.6297146465 5.1110690002 15.3109762936 + H 16.2857124400 5.5833831181 15.9291928944 + H 14.7784127596 5.6219813019 15.4026242234 + O 0.4720178546 9.8834252475 17.5801510356 + H -0.3283008571 9.9601173342 17.0366675503 + H 1.0739588234 10.6417483566 17.3880139052 + O 11.2965294278 6.1117534471 7.2202002665 + H 12.0908377607 6.2439604856 7.7308298539 + H 11.4276578982 6.7348236525 6.4602954097 + O 11.1152819714 15.7671125870 14.7159696723 + H 11.5902182572 15.0078689737 14.3125590393 + H 11.4163495388 15.7931435127 15.6388194018 + O 0.8913298385 14.6550000352 5.2542563443 + H 0.9944746477 13.7438999420 4.9326845555 + H 1.7502967703 14.8954959842 5.7500667327 + O 9.1652632773 12.0896217646 16.6588853073 + H 9.0132717134 12.7008045607 15.8974054232 + H 8.4937372528 12.3478084737 17.3128671824 + O 17.9304664759 9.9428161064 1.3828714427 + H 18.3921918461 10.0267021322 0.4815589963 + H 17.4105111541 10.7959235160 1.5927844790 + O 4.7099091189 12.7505710472 17.0433004832 + H 5.5121090906 12.9149854851 17.6452717560 + H 4.7388399440 13.3749774422 16.2426672005 + O 4.4024359656 13.9411240695 14.5655988313 + H 3.4723266034 13.6461992722 14.3470637701 + H 4.3491676683 14.9403355618 14.4453282982 + O 10.3981472580 0.2778373837 0.1920522666 + H 9.6088866411 -0.2310082302 0.5211789779 + H 10.2050063676 1.2401332680 0.2183266108 + O 1.1973231055 10.0373934786 2.7181032949 + H 0.3181865038 9.7721482272 2.4542011283 + H 1.5843898408 10.3709845650 1.8374136407 + O 10.7835342360 12.3306576758 5.6022001449 + H 11.0527903927 13.0125525608 6.2991269768 + H 10.7167078560 11.5232394582 6.1200339725 + O 0.4872069159 2.6272512913 6.8109843553 + H 0.5324120715 2.0859204652 7.6852793178 + H -0.0240253525 3.4117570341 7.0919540898 + O 13.0451897888 5.3431235136 16.9650159798 + H 13.5454345418 5.0144663590 17.7707311667 + H 12.1087664814 5.0818616767 16.9957331439 + O 16.5222229889 0.1006058617 14.4120571178 + H 16.0235561950 0.3283699062 13.5637823580 + H 16.3824771238 0.8357625460 15.0675452537 + O 17.5925163917 6.9796225940 16.5541791388 + H 18.2013359542 7.3933194839 15.8565191015 + H 18.0799337614 7.2405921362 17.3928845921 + O 2.0329412213 18.3444599902 11.2184855739 + H 2.2586997745 17.7649102397 11.9819943863 + H 1.7181391128 17.7686713855 10.4787565859 + O 0.3243804892 8.4109504816 14.9401456407 + H 0.9863055470 9.1342569982 15.2760572916 + H 0.6917947831 8.0925320221 14.0623545972 + O 18.8283230920 7.7025532914 5.8189771355 + H 18.3600481040 7.0450396056 6.3778530635 + H 19.4161815424 7.2105233897 5.1589657360 + O 11.1014380480 2.7876933467 7.8154293950 + H 11.5981429901 3.4547213590 7.3217365907 + H 10.2492862365 2.6790250238 7.2848995475 + O 11.7601830419 17.6774642981 12.5312215069 + H 10.9151135337 18.1136475551 12.3497198513 + H 11.6476070023 16.9518846402 13.2009245424 + O 8.1695341131 2.7838778073 11.1336194156 + H 7.8480474986 3.2102408820 11.9165473244 + H 8.6439409313 3.5105268638 10.6537759838 + O 18.7436601542 10.2666548836 6.2831526402 + H 18.9669315250 10.6016920477 7.1932408117 + H 19.0533987192 9.3127248179 6.3357338495 + O 17.2923567662 12.2362824846 8.5992014725 + H 18.1969139907 12.4949826203 8.3923940690 + H 16.7667095908 12.2670655432 7.7908624476 + O 14.5396130673 1.8990036149 6.0981930035 + H 15.3088872859 1.5451646738 5.6041460585 + H 14.3716267106 1.2804181743 6.7938436060 + O 17.0419643767 12.2283345220 18.0205091313 + H 16.1733051172 12.6214772952 17.9775457076 + H 17.1265060017 11.7230704418 17.2091127600 + O 12.7391552762 8.6670836666 1.5521152154 + H 12.7984397399 8.8437959496 2.5306721955 + H 12.4138019671 7.7466428548 1.4898992922 + O 18.9183565796 4.1632916270 9.0263585442 + H 19.1827650958 3.2916424057 9.4260440930 + H 18.3720258910 4.6043273903 9.7010684232 + O 4.5544891684 16.7448625622 16.5750303508 + H 4.6469155257 16.4875770194 17.4780628400 + H 3.8085860238 17.3847059013 16.5842437470 + O 6.7010108592 1.0505483532 0.9846313774 + H 7.0200195133 1.9483959232 1.1708314967 + H 6.1983654043 1.1454831430 0.1616505843 + O 7.4350608938 6.3014329876 1.3891689398 + H 6.8602309456 6.2522011742 2.1840215860 + H 8.3200794614 5.9717140717 1.7122977139 + O 6.0387727670 0.5829242316 11.7573441290 + H 6.3196620474 -0.2348310910 12.2010261017 + H 6.8032813327 1.0041862202 11.2713149172 + O 14.1035709286 14.2280249139 2.0291729231 + H 13.8867983430 15.2057465169 1.9011103047 + H 15.0699197434 14.2783842320 2.1795784104 + O 9.3983564558 4.9119621936 10.2646107391 + H 9.0350238075 5.2469532141 9.4111760353 + H 10.3737054307 4.9110659379 10.2361175402 + O 6.3270167592 6.7193344172 6.3549849146 + H 7.1342327213 6.4298999523 6.8718078566 + H 5.9947536993 7.5041631237 6.8717426134 + O 3.8691056649 0.1093033300 5.1707151435 + H 3.8184130303 1.0323339320 4.8390435712 + H 2.9777121969 0.0185835791 5.5588779893 + O 3.5304756458 17.2190484152 13.3108636924 + H 3.5072617219 17.7404391935 14.0984788814 + H 4.4335109101 17.2678782602 12.9061745351 + O 12.1108525021 2.5241344051 10.2524792422 + H 11.8077508934 2.7099181214 9.3839614316 + H 11.2394314603 2.6385570214 10.7335754618 + O 18.8772824093 15.8977204377 12.9973616049 + H 19.0520259252 16.6457124390 13.5806671668 + H 18.5028668397 16.2080316929 12.1808370179 + O 6.6491106813 2.3444796306 9.1248417998 + H 6.9715849878 2.5772614980 10.0901629427 + H 5.6609932493 2.2325125149 9.2516510228 + O 13.9109470351 15.0440404561 16.7052675094 + H 13.8442796621 14.3773522685 17.5106886651 + H 13.9356461405 14.4464147525 15.8865670002 + O 10.8171827377 16.1846632982 4.3618459964 + H 10.1702512183 16.0545421025 5.0872530047 + H 10.7366238197 15.3734676258 3.7454455985 + O 10.3202331565 15.7064588032 9.7103189914 + H 10.5411858857 15.0548472470 9.0034515920 + H 11.0835112276 15.7588088122 10.3176705728 + O 0.7430065166 16.7634700032 9.4030573751 + H 0.6386611036 16.6768781691 8.4213261440 + H -0.1943376000 16.7483112188 9.7373699402 + O 16.1548939786 14.4293085517 5.3373482502 + H 16.3406970993 14.2211862175 4.3704271949 + H 15.8955169678 15.3848925632 5.3361742038 + O 0.2846282542 4.5118166644 12.1123751501 + H 1.1606570143 4.6653217240 11.7108409350 + H 0.2929650421 3.5745401440 12.2481209512 + O 6.9133931157 7.4412608512 17.9915068894 + H 7.3498939908 7.0097977488 18.7947504850 + H 7.6308226209 8.0139177881 17.5947613913 + O 6.1826664480 3.8895890304 0.5239469649 + H 6.6663055121 4.7401725546 0.3227123078 + H 5.7595458394 4.0728927784 1.4118313104 + O 15.7056815800 3.8029254551 7.7912715242 + H 15.3286369710 3.2397461490 7.0765562797 + H 15.3443235606 3.6719296876 8.6665529763 + O 11.5899396378 13.3133612987 11.3172656845 + H 11.5978401821 13.4153151015 12.3195078923 + H 12.5235867293 13.2039783179 11.0912292572 + O 17.9576224234 13.1709832554 12.5695219118 + H 18.0188502281 13.6701701127 11.7159168297 + H 18.2844276308 13.8186504379 13.2578003400 + O 13.6679915771 13.6185571549 6.1016582597 + H 13.5345613195 12.8140906678 5.5382000207 + H 14.5975205165 13.8326702101 5.8593802410 + O 6.0070586331 13.7092250600 4.2066029751 + H 5.9355587769 14.4809488730 4.8274507155 + H 6.6198306867 12.9949354933 4.7165488737 + O 2.4580781708 10.0631530230 10.4091401680 + H 3.0889972705 10.6024842466 10.8648238439 + H 2.7218096044 9.1910267104 10.7245556452 + O 2.6828106172 5.3572181733 10.8894991183 + H 3.6306513178 5.2349321412 11.0175502120 + H 2.5822636558 5.2710707770 9.9270802499 + O 1.7594315233 15.0828066241 17.3672057016 + H 2.7061446619 15.1022177822 17.1678869220 + H 1.5364963733 16.0096798216 17.2237403317 + O 17.8275497558 18.7288521074 3.2116983712 + H 18.4419580477 18.0231518209 3.2368415928 + H 17.3104767258 18.6877648358 2.3649191400 + O 12.9206242233 1.4025368008 1.7150175561 + H 13.4081277932 1.4661798712 0.8495908160 + H 12.2902780237 0.6116954149 1.6173468071 + O 13.1483896349 16.8352631119 0.9126537820 + H 12.4590401734 16.4272513983 0.3441119875 + H 13.9911098785 16.9400636575 0.3757917631 + O 17.2752652997 17.2906585373 10.8752644988 + H 16.4377317713 16.8097221159 11.1438579219 + H 16.9553483743 18.2019347165 10.5750605897 + O 4.3717258123 18.3116152042 7.9365911575 + H 4.5537295282 18.6516209567 7.0498738586 + H 4.2883360239 19.0747595286 8.5347547483 + O 11.8667330928 17.2716972181 6.9700366470 + H 11.9243432375 16.7240177748 6.1513372917 + H 10.9922014114 17.0310188004 7.3027520464 + O 8.5073365516 0.3757064924 9.0802395132 + H 7.7100370052 0.9463057955 9.2285136028 + H 8.5838485570 0.4134214707 8.0775677026 + O 13.8691010676 5.8712749068 8.2570742407 + H 14.5650210036 5.3247295486 7.9097364841 + H 14.0888907881 5.9294562664 9.2285103094 + O 19.0488412239 7.4789742824 0.1996761890 + H 18.5529938790 7.5987866826 1.0517129414 + H 19.3305518135 8.4137122779 -0.1119439368 + O 13.5691477808 0.1430027000 10.9441099111 + H 12.9090723839 0.9117965040 10.8585126932 + H 13.0631096752 -0.5286527746 11.4306427906 + O 1.7961364640 17.7374771883 16.8095758614 + H 1.2066851091 18.0166618258 16.0603658742 + H 1.9114171491 18.4884893571 17.4439589426 + O 4.0281045657 8.4205193411 12.1460229417 + H 4.6208450328 8.3279088256 11.3816432834 + H 4.3961926770 9.1949269770 12.6891910377 + O 4.0349282696 13.1235168135 2.1612542106 + H 4.4255508961 13.4077246693 3.0032516583 + H 4.2232234210 12.1922776233 2.0998804642 + O 15.9485082166 2.7200442773 13.0416453009 + H 15.3932898297 3.1791529142 12.3533771481 + H 16.1251221674 3.5080752859 13.6540867062 + O 0.2220300054 18.5281024499 14.2374630529 + H -0.7624836004 18.6657368935 14.3925772688 + H 0.4164342158 18.8677833610 13.3188932455 + O 2.3574610445 3.2579127362 17.7382072878 + H 2.2673614988 4.1101348399 18.3169171977 + H 1.6500453686 3.3763249862 17.0838738223 + O 14.9695813648 0.2070102749 3.7988232848 + H 14.1159460787 0.4344765381 3.4080956116 + H 15.6074718339 0.0117703045 3.0925859944 + O 3.6399968015 2.4923727443 9.1140886216 + H 3.6642422926 2.4545786069 10.1277785358 + H 3.2567643408 3.3654977699 8.8190434051 + O 11.2332293435 0.2190014884 5.0102993381 + H 11.8613267499 -0.0385189549 4.1791711490 + H 11.5391124865 -0.2480777589 5.8257086078 + O 6.5297202765 2.7060364001 5.3052660500 + H 5.7971820289 3.3372295223 5.0402957723 + H 6.3491956464 1.8580140106 4.8785543627 + O 14.5067144610 10.6237653409 13.5956290925 + H 14.3185877542 11.1354410838 12.7925152272 + H 15.5010620435 10.5443815983 13.4733995354 + O 1.2514856289 18.5578610898 6.1352428504 + H 0.8477564321 19.2561808788 6.6203254492 + H 0.7619992507 17.7257526383 6.2663836603 + O 18.4930009884 1.9638963701 12.3734186526 + H 17.5826616770 2.0610094867 12.6774446086 + H 18.3771581398 1.7658881736 11.4343434942 + O 14.7711781908 3.4379510185 10.4139238845 + H 14.6165373188 4.2689522584 10.9798298984 + H 13.9613810342 3.0595371762 10.1402989179 + O 3.9836330072 12.0561272945 6.0090295391 + H 4.5983501716 12.3496956045 6.7535901233 + H 4.4872898842 12.4617236406 5.2444738918 + O 9.2303855209 16.7461185395 6.9511427667 + H 9.0297963314 17.7156240510 6.7157127470 + H 8.9113786002 16.6193781323 7.8495568830 + O 16.3651602129 14.3984249946 10.1866496249 + H 16.7607822458 13.9001840391 9.4040630939 + H 16.1975139442 15.3320833645 9.9367167999 + O 16.2067760728 0.8125467767 10.7627964535 + H 15.3316706330 0.5794444658 11.0898680902 + H 15.9655934254 1.3069685219 9.9537326563 + O 2.3584874290 14.2825771797 9.8017961374 + H 2.1592469423 14.2957566120 10.7690612343 + H 1.8429912558 15.0742281673 9.4413695543 + O 12.7356376934 3.5793631594 14.8341160355 + H 13.4994146863 3.6097195484 14.1904552326 + H 12.9774908865 4.2497903717 15.5030395453 + O 7.8432063049 4.2555537385 13.3239022149 + H 7.7389205690 5.2297533828 13.2049929835 + H 7.8770068900 4.0265256908 14.2572960450 + O 1.1119380467 1.5510919065 9.1907449378 + H 2.0437026597 1.8289031220 9.2491548802 + H 0.9110428513 0.9295018132 9.8955979057 + O 2.5274966752 4.8874223149 8.3137760907 + H 1.6097165002 4.7504058335 8.2596731256 + H 2.7820058579 5.6388260876 7.7252816981 + O 12.1226947870 13.4044308404 14.2303423953 + H 11.6839291872 12.8128289919 14.8821839720 + H 13.0407222609 13.0586709191 14.2105065715 + O 8.3305334578 9.3355607582 16.5906390956 + H 7.4658690539 9.7233987071 16.3120492395 + H 8.9233892870 10.1166970028 16.7073572560 + O 16.3046441638 10.4762921193 5.0157673583 + H 17.1902966714 10.4418639839 5.5904465708 + H 15.9777406795 9.5323993417 5.0341485960 + O 8.7361565512 14.1436287936 14.2940168143 + H 8.3233093169 14.9662365632 14.6704500016 + H 9.6773661964 14.3913712489 14.1748205234 + O 5.1727156716 14.6037216163 10.9249002540 + H 5.6150889461 13.8379084662 11.3339893145 + H 4.2707249923 14.3578774888 10.6089106567 + O 4.4527655932 0.3482014490 15.0877988045 + H 4.4622042301 0.5691209122 16.0529380876 + H 5.1410211697 0.9555305505 14.7263732507 + O 15.6983836807 16.3495976332 18.6508504930 + H 16.5989481080 16.6567875993 18.2971678546 + H 15.2825192234 15.8440433369 17.8858920967 + O 14.7268909259 5.4452023911 12.2426191387 + H 15.6983498256 5.6062634364 12.3213965255 + H 14.3009249787 6.3386160477 12.1831205768 + O 10.6756380324 3.2390930998 12.9933097470 + H 11.4167037728 3.5652396685 13.5441005566 + H 9.8300600816 3.7535047179 13.1894050739 diff --git a/lessons/exercises/exercise_3/ex_3.ipynb b/lessons/exercises/exercise_3/ex_3.ipynb new file mode 100644 index 0000000..3a3c7e8 --- /dev/null +++ b/lessons/exercises/exercise_3/ex_3.ipynb @@ -0,0 +1,174 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Particle in a box\n", + "\n", + "It is sometimes useful to plot data generated from theory and carry out analysis automatically. We will try this out on the solutions to the \"particle in a box\" problem from your first year.\n", + "\n", + "The wavefunctions to solve the particle in a box have the form:\n", + "\n", + "$$\\Psi_n (x) = A\\sin{}\\left(\\frac{n\\pi{}x}{L}\\right)$$\n", + "\n", + "where $n$ takes integer values from 1\n", + "\n", + "Our goal is to write a program that plots multiple wavefunctions and counts how many nodes they have.\n", + "\n", + "# Learning Outcomes\n", + " Data analysis\n", + " Visualisation of data\n", + " Calculation of Quantum properties\n", + " \n", + "# Calculating the wavefunctions and energies\n", + "At this stage, you should be comfortable writing a function to calculate the energies. However, the wavefunctions are not simple scalar values but functions.\n", + "\n", + "To plot a function, we will have to store it as numbers (not just as a programming function). We will have to capture a range of values where $x$ will be evaluated and the corresponding $f(x)$. In other words, two lists.\n", + "\n", + "For instance, using the code below we evaluate a function $f(x)=sin(x)$ over a range $[0,1]$ at 10 points. Copy the code and run it in the cell below, to see the resulting lists.\n", + "```python\n", + "import math\n", + "\n", + "# number of points we will evaluate sin(x) at\n", + "n_points = 10\n", + "\n", + "# create n_points evenly spaced as a list\n", + "x_data_unnormalised = list(range(n_points))\n", + "\n", + "# normalise the range so that it goes from 0 to 1\n", + "x_data = []\n", + "for i in x_data_unnormalised:\n", + " x_data.append(i/n_points)\n", + "\n", + "# apply the sin() function to each value of x\n", + "y_data = []\n", + "for i in x_data:\n", + " y_data.append(math.sin(i))\n", + "\n", + "# print lists\n", + "print(x_data)\n", + "print(y_data)\n", + "```" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Visualising multiple data series\n", + "It will take too much space if you plot every wavefunction on a separate plot. For better comparison, you may prefer to overlay the plots. We can achieve this easily using `matplotlib`. Here is an example of plotting $x$, $x^2$, and $x^3$ all in one plot. \n", + "\n", + "The code for generating the functions is similar to the code above for sin(x). Note that in the plotting we can also add a label to each of the data series that we plot, using the `label` parameter of `plot`, we then put the labels into the plot as a legend, before displaying the plot, using `plt.legend()`. [Further information on matplotlib legends](https://matplotlib.org/stable/api/_as_gen/matplotlib.pyplot.legend.html).\n", + "\n", + "```python\n", + "import math\n", + "import matplotlib.pyplot as plt\n", + "\n", + "# number of points we will evaluate f(x) at\n", + "n_points = 10\n", + "\n", + "# create n_points evenly spaced\n", + "x_data_unnormalised = list(range(n_points))\n", + "\n", + "# normalise the range so that it goes from 0 to 1\n", + "x_data = []\n", + "for i in x_data_unnormalised:\n", + " x_data.append(i/n_points)\n", + "\n", + "fig, ax = plt.subplots()\n", + "\n", + "# apply the functions and plot\n", + "# note, here we loop over the powers i=1, 2 and 3\n", + "for i in range(1,4):\n", + " y_data = []\n", + " for j in x_data:\n", + " y_data.append(j**i)\n", + " ax.plot(x_data, y_data, label = 'Power of %s'%i)\n", + "\n", + "# plot the values\n", + "plt.legend()\n", + "plt.xlabel('x')\n", + "plt.ylabel('$f(x)$')\n", + "plt.show()\n", + "```" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [] + }, + { + "cell_type": "markdown", + "metadata": { + "tags": [] + }, + "source": [ + "# Exercise\n", + "\n", + "Write a program that calculates an arbitrary number of particle in a box wavefunctions for different values of $n$ and plots them all in one same figure. Also write a function which counts how many nodes this function has.\n", + "\n", + "**Hint:** choose a value for $L$ and calculate $\\Psi$ for each $x$ value in the range $[0, L]$." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "interpreter": { + "hash": "4af22861df6179810e4f8b6e21debefd3640aa995997550344035c4ea524a985" + }, + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.9.18" + } + }, + "nbformat": 4, + "nbformat_minor": 4 +} diff --git a/lessons/exercises/exercise_4/data_700 b/lessons/exercises/exercise_4/data_700 new file mode 100644 index 0000000..0ff4904 --- /dev/null +++ b/lessons/exercises/exercise_4/data_700 @@ -0,0 +1,52 @@ +Temperature:700 +time /s, conc / mol L-1 +0.0,10.0 +1.2244897959183674,9.866209185366312 +2.4489795918367347,9.734208368940656 +3.673469387755102,9.603973602191193 +4.8979591836734695,9.475481256995431 +6.122448979591837,9.348708021353465 +7.346938775510204,9.223630895158527 +8.571428571428571,9.100227186024155 +9.795918367346939,8.978474505167174 +11.020408163265307,8.858350763345761 +12.244897959183675,8.739834166851862 +13.46938775510204,8.622903213557215 +14.693877551020408,8.507536689012289 +15.918367346938776,8.393713662597394 +17.142857142857142,8.281413483725311 +18.367346938775512,8.170615778094708 +19.591836734693878,8.061300443993693 +20.816326530612244,7.953447648652809 +22.040816326530614,7.8470378246468435 +23.26530612244898,7.742051666344755 +24.48979591836735,7.638470126407118 +25.714285714285715,7.536274412330409 +26.93877551020408,7.435445983037536 +28.16326530612245,7.335966545513999 +29.387755102040817,7.237818051489018 +30.612244897959183,7.140982694161105 +31.836734693877553,7.045442904967416 +33.06122448979592,6.951181350396343 +34.285714285714285,6.858180928842739 +35.51020408163265,6.766424767505229 +36.734693877551024,6.675896219325019 +37.95918367346939,6.586578859965674 +39.183673469387756,6.498456484833289 +40.40816326530612,6.411513106136547 +41.63265306122449,6.325732949986089 +42.85714285714286,6.241100453532709 +44.08163265306123,6.157600262143825 +45.30612244897959,6.075217226617742 +46.53061224489796,5.993936400435161 +47.755102040816325,5.913743037047487 +48.9795918367347,5.834622587201398 +50.204081632653065,5.756560696299219 +51.42857142857143,5.679543201794603 +52.6530612244898,5.603556130623071 +53.87755102040816,5.528585696666904 +55.10204081632653,5.454618298253982 +56.3265306122449,5.3816405156900595 +57.55102040816327,5.309639108824075 +58.775510204081634,5.2386010146460285 +60.0,5.168513344916993 diff --git a/lessons/exercises/exercise_4/data_730 b/lessons/exercises/exercise_4/data_730 new file mode 100644 index 0000000..2217ca9 --- /dev/null +++ b/lessons/exercises/exercise_4/data_730 @@ -0,0 +1,52 @@ +Temperature:730 +time /s, conc / mol L-1 +0.0,10.0 +1.2244897959183674,9.580482443263975 +2.4489795918367347,9.178564384568926 +3.673469387755102,8.79350749407306 +4.8979591836734695,8.424604416167714 +6.122448979591837,8.071177470053893 +7.346938775510204,7.732577404831906 +8.571428571428571,7.4081822068171785 +9.795918367346939,7.097395956891254 +11.020408163265307,6.7996477357889376 +12.244897959183675,6.514390575310555 +13.46938775510204,6.241100453532709 +14.693877551020408,5.979275332171694 +15.918367346938776,5.728434234331228 +17.142857142857142,5.488116360940264 +18.367346938775512,5.257880244257796 +19.591836734693878,5.037302936889633 +20.816326530612244,4.825979234827318 +22.040816326530614,4.623520933081963 +23.26530612244898,4.429556112545521 +24.48979591836735,4.243728456769499 +25.714285714285715,4.06569659740599 +26.93877551020408,3.8951334871086174 +28.16326530612245,3.731725798741369 +29.387755102040817,3.575173349791692 +30.612244897959183,3.4251885509304563 +31.836734693877553,3.2814958777058 +33.06122448979592,3.143831364400353 +34.285714285714285,3.01194211912202 +35.51020408163265,2.885585859237581 +36.734693877551024,2.7645304662956427 +37.95918367346939,2.648553559621378 +39.183673469387756,2.537442087799691 +40.40816326530612,2.4309919372964033 +41.63265306122449,2.329007557498447 +42.85714285714286,2.231301601484298 +44.08163265306123,2.1376945818647104 +45.30612244897959,2.0480145410615385 +46.53061224489796,1.9620967354189391 +47.755102040816325,1.879783332566671 +48.9795918367347,1.8009231214795232 +50.204081632653065,1.7253712347002728 +51.42857142857143,1.652988882215865 +52.6530612244898,1.583643096497964 +53.87755102040816,1.5172064882394936 +55.10204081632653,1.4535570123384662 +56.3265306122449,1.3925777436991906 +57.55102040816327,1.3341566624390255 +58.775510204081634,1.2781864481060747 +60.0,1.224564282529819 diff --git a/lessons/exercises/exercise_4/data_760 b/lessons/exercises/exercise_4/data_760 new file mode 100644 index 0000000..f1971c2 --- /dev/null +++ b/lessons/exercises/exercise_4/data_760 @@ -0,0 +1,52 @@ +Temperature:760 +time /s, conc / mol L-1 +0.0,10.0 +1.2244897959183674,8.79350749407306 +2.4489795918367347,7.732577404831906 +3.673469387755102,6.799647735788938 +4.8979591836734695,5.979275332171694 +6.122448979591837,5.257880244257798 +7.346938775510204,4.623520933081963 +8.571428571428571,4.065696597405991 +9.795918367346939,3.575173349791693 +11.020408163265307,3.143831364400353 +12.244897959183675,2.764530466295643 +13.46938775510204,2.4309919372964037 +14.693877551020408,2.137694581864711 +15.918367346938776,1.879783332566671 +17.142857142857142,1.6529888822158656 +18.367346938775512,1.4535570123384662 +19.591836734693878,1.2781864481060754 +20.816326530612244,1.1239742110243398 +22.040816326530614,0.9883675647787383 +23.26530612244898,0.8691217587780581 +24.48979591836735,0.7642628699076808 +25.714285714285715,0.6720551273974975 +26.93877551020408,0.5909721799200123 +28.16326530612245,0.5196718292915318 +29.387755102040817,0.4569738125333741 +30.612244897959183,0.4018402645107364 +31.836734693877553,0.35335853773954595 +33.06122448979592,0.3107260949707396 +34.285714285714285,0.2732372244729257 +35.51020408163265,0.2402713581062395 +36.734693877551024,0.2112827988118328 +37.95918367346939,0.18579168747205826 +39.183673469387756,0.16337605961220247 +40.40816326530612,0.14366486045520288 +41.63265306122449,0.12633180270477873 +42.85714285714286,0.11108996538242306 +44.08163265306123,0.09768704431066536 +45.30612244897959,0.08590117562196833 +46.53061224489796,0.07553726315814649 +47.755102040816325,0.06642374896629297 +48.9795918367347,0.058409773431952465 +50.204081632653065,0.05136267804009838 +51.42857142857143,0.04516580942612666 +52.6530612244898,0.03971658836645207 +53.87755102040816,0.03492481174394113 +55.10204081632653,0.030711159379943696 +56.3265306122449,0.027005881015920698 +57.55102040816327,0.023747641709754415 +58.775510204081634,0.02088250653412873 +60.0,0.018363047770289073 diff --git a/lessons/exercises/exercise_4/data_790 b/lessons/exercises/exercise_4/data_790 new file mode 100644 index 0000000..32003d5 --- /dev/null +++ b/lessons/exercises/exercise_4/data_790 @@ -0,0 +1,52 @@ +Temperature:790 +time /s, conc / mol L-1 +0.0,10.0 +1.2244897959183674,6.570468198150568 +2.4489795918367347,4.317105234290796 +3.673469387755102,2.8365402649977027 +4.8979591836734695,1.8637397603940995 +6.122448979591837,1.2245642825298184 +7.346938775510204,0.804596067495324 +8.571428571428571,0.5286572873835037 +9.795918367346939,0.3473525894473855 +11.020408163265307,0.2282269142509296 +12.244897959183675,0.1499557682047769 +13.46938775510204,0.09852796061187258 +14.693877551020408,0.06473748318289399 +15.918367346938776,0.04253555744815122 +17.142857142857142,0.027947852750368436 +18.367346938775512,0.018363047770289055 +19.591836734693878,0.012065382139580395 +20.816326530612244,0.007927520964664684 +22.040816326530614,0.005208752438850117 +23.26530612244898,0.0034223942251503936 +24.48979591836735,0.0022486732417884778 +25.714285714285715,0.0014774836023203363 +26.93877551020408,0.0009707759022334712 +28.16326530612245,0.0006378452193155936 +29.387755102040817,0.0004190941728855483 +30.612244897959183,0.00027536449349747157 +31.836734693877553,0.00018092736474249727 +33.06122448979592,0.00011887774962157668 +34.285714285714285,7.810824733562768e-05 +35.51020408163265,5.1320775513202047e-05 +36.734693877551024,3.372015234139179e-05 +37.95918367346939,2.2155718859590713e-05 +39.183673469387756,1.4557344617410556e-05 +40.40816326530612,9.564856985821442e-06 +41.63265306122449,6.284558864519808e-06 +42.85714285714286,4.129249415873257e-06 +44.08163265306123,2.7131101969227044e-06 +45.30612244897959,1.782640426695869e-06 +46.53061224489796,1.1712782232342766e-06 +47.755102040816325,7.695846316947102e-07 +48.9795918367347,5.056531348335502e-07 +50.204081632653065,3.3223778417189895e-07 +51.42857142857143,2.1829577951254782e-07 +52.6530612244898,1.434305477077681e-07 +53.87755102040816,9.424058523572099e-08 +55.10204081632653,6.192047682664017e-08 +56.3265306122449,4.068465238037577e-08 +57.55102040816327,2.673172146180703e-08 +58.775510204081634,1.756399257466218e-08 +60.0,1.1540365464437079e-08 diff --git a/lessons/exercises/exercise_4/data_810 b/lessons/exercises/exercise_4/data_810 new file mode 100644 index 0000000..8f6b569 --- /dev/null +++ b/lessons/exercises/exercise_4/data_810 @@ -0,0 +1,52 @@ +Temperature:810 +time /s, conc / mol L-1 +0.0,10.0 +1.2244897959183674,3.8055580544456573 +2.4489795918367347,1.4482272105756215 +3.673469387755102,0.5511312725873423 +4.8979591836734695,0.2097362053451646 +6.122448979591837,0.07981633055601589 +7.346938775510204,0.03037456796237434 +8.571428571428571,0.011559218175952072 +9.795918367346939,0.004398927583258905 +11.020408163265307,0.00167403742953941 +12.244897959183675,0.0006370646623427196 +13.46938775510204,0.0002424386556981045 +14.693877551020408,9.226143789008976e-05 +15.918367346938776,3.511062580773689e-05 +17.142857142857142,1.3361552483926074e-05 +18.367346938775512,5.084816367510317e-06 +19.591836734693878,1.9350563882756034e-06 +20.816326530612244,7.36396942420876e-07 +22.040816326530614,2.8024013154989154e-07 +23.26530612244898,1.0664700897985985e-07 +24.48979591836735,4.058513840058435e-08 +25.714285714285715,1.544491003311358e-08 +26.93877551020408,5.877650177670405e-09 +28.16326530612245,2.236773897484752e-09 +29.387755102040817,8.512172921546891e-10 +30.612244897959183,3.239356822242706e-10 +31.836734693877553,1.23275604461092e-10 +33.06122448979592,4.691324694735666e-11 +34.285714285714285,1.78531084780711e-11 +35.51020408163265,6.7941040765615666e-12 +36.734693877551024,2.585535749130081e-12 +37.95918367346939,9.839406395159186e-13 +39.183673469387756,3.7444432258062226e-13 +40.40816326530612,1.4249696077381327e-13 +41.63265306122449,5.4228045680681505e-14 +42.85714285714286,2.0636797601696348e-14 +44.08163265306123,7.853453133110052e-15 +45.30612244897959,2.9886771825918285e-15 +46.53061224489796,1.137358452435031e-15 +47.755102040816325,4.32828361945599e-16 +48.9795918367347,1.6471534589945858e-16 +50.204081632653065,6.268338112784883e-17 +51.42857142857143,2.3854524593097253e-17 +52.6530612244898,9.077977820023346e-18 +53.87755102040816,3.454677161106894e-18 +55.10204081632653,1.3146974495959823e-18 +56.3265306122449,5.003157468469129e-19 +57.55102040816327,1.9039806201792543e-19 +58.775510204081634,7.245708784631614e-20 +60.0,2.7573965425522544e-20 diff --git a/lessons/exercises/exercise_4/ex_4.ipynb b/lessons/exercises/exercise_4/ex_4.ipynb new file mode 100644 index 0000000..4b95b19 --- /dev/null +++ b/lessons/exercises/exercise_4/ex_4.ipynb @@ -0,0 +1,83 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Kinetic fit\n", + "\n", + "In Chemistry we often need to analyse several experimental runs using the same methods.\n", + "\n", + "An example we will use is analysing Kinetic Measurements, this will be familiar to you from CHEM0019 where you recorded methylene blue and ascorbic acid reaction rates.\n", + "\n", + "We will construct a script that can load and analyse this data.\n", + "\n", + "We will take the data in the form of concentration versus time for a reaction system measured at different temperatures. \n", + "For each temperature we will calculate the rate coefficient.\n", + "\n", + "We will then use all the rate coefficients to determine the Energy of Activation.\n", + "\n", + "# Learning Outcomes\n", + " Handling multiple data sets\n", + " Data analysis on multiple data sets\n", + " Combining results\n", + "\n", + "# Exercise\n", + "\n", + "## Part 1\n", + "\n", + "Write a script that will load the following five data files ([data_700](data_700), [data_730](data_730), [data_760](data_760), [data_790](data_790), [data_810](data_810)). It should then determine the rate coefficient for each data set based on the following equation:\n", + "$$[A]_t = [A]_0\\exp{(-kt)} $$\n", + "\n", + "To do this we will need to make it a straight line and then determine the gradient\n", + "The following will fit a straight line and report the slope and the \n", + "\n", + "```python\n", + "import numpy as np\n", + "from scipy import stats\n", + "\n", + "#Fit straight line\n", + "results = stats.linregress(x, y)\n", + "print(\"a0 = {0}\".format(results.slope))\n", + "print(\"a1 = {0}\".format(results.intercept))\n", + "print(\"Error in a0 = {0}\".format(results.intercept_stderr))\n", + "print(\"Error in a1 = {0}\".format(results.stderr))\n", + "print(\"R coefficient = {0}\".format(results.rvalue))\n", + "```\n", + "\n", + "Hints: \n", + "1. Don't just jump in and code, write a plan\n", + "2. Look back over the miniprojects and tutorials. Loading files was covered in Tutorial 2 and Project 1. Open the files in a notepad programme and check their structure\n", + "3. Don't try to do all the files in one go, get your code working for just one file, then loop\n" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Part 2\n", + "\n", + "Now you have the 5 rate coefficients we will solve the Arrenhius equation\n", + "\n", + "$$ \\LARGE ln(k) = ln(A) - \\frac{E_A}{RT} $$\n", + "\n", + "Adapt your script so that it calculates the Activation Energy for the reaction under study\n", + "\n", + "Hints:\n", + "1. Look at the file name and the file headers, useful information has been put there for the analysis." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [] + } + ], + "metadata": { + "language_info": { + "name": "python" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/lessons/exercises/landing.md b/lessons/exercises/landing.md new file mode 100644 index 0000000..f91deb8 --- /dev/null +++ b/lessons/exercises/landing.md @@ -0,0 +1,3 @@ +# Exercices + +What follows are exercises that make use of everything you have learned so far. Some short new pieces of Python syntax are taught along the way, such as plotting in exercise 1. \ No newline at end of file diff --git a/lessons/files/.test.py.swp b/lessons/files/.test.py.swp new file mode 100644 index 0000000..d71ce2a Binary files /dev/null and b/lessons/files/.test.py.swp differ diff --git a/lessons/files/acetone.jdx b/lessons/files/acetone.jdx new file mode 100644 index 0000000..d8af189 --- /dev/null +++ b/lessons/files/acetone.jdx @@ -0,0 +1,711 @@ +##TITLE=Acetone +##JCAMP-DX=4.24 +##DATA TYPE=INFRARED SPECTRUM +##CLASS=COBLENTZ +##ORIGIN=DOW CHEMICAL COMPANY +##OWNER=COBLENTZ SOC. +##Collection (C) 2018 copyright by the U.S. Secretary of Commerce +##on behalf of the United States of America. All rights reserved. +##DATE=1964 +##NAMES=2-PROPANONE +##CAS REGISTRY NO=67-64-1 +##MOLFORM=C3 H6 O +##SOURCE REFERENCE=COBLENTZ NO. 08767 +##$NIST SOURCE=COBLENTZ +##$NIST IMAGE=cob8767 +##SPECTROMETER/DATA SYSTEM=DOW KBr FOREPRISM-GRATING +##INSTRUMENT PARAMETERS=GRATING CHANGED AT 5.0, 7.5, 15.0 MICRON +##STATE=GAS (100 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg) +##PATH LENGTH=5 CM +##SPECTRAL CONTAMINATION DUE TO ALLYL BROMIDE AROUND 680 CM^-^1 +##SAMPLING PROCEDURE=TRANSMISSION +##RESOLUTION=2 +##DATA PROCESSING=DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY +##XUNITS=1/CM +##YUNITS=TRANSMITTANCE +##XLABEL=Wavenumbers (cm-1) +##YLABEL=% Transmission +##XFACTOR=1 +##YFACTOR=1 +##DELTAX=1 +##FIRSTX=450 +##LASTX=3798 +##FIRSTY=0.9318 +##MAXX=3798 +##MINX=450 +##MAXY=0.9332 +##MINY=0.009 +##NPOINTS=3349 +##XYDATA=(X++(Y..Y)) +450.000000 0.9318 0.9296 0.9273 0.9253 0.9332 +455.000000 0.9215 0.9196 0.9177 0.9159 0.9140 +460.000000 0.9120 0.9092 0.9063 0.9035 0.9006 +465.000000 0.8978 0.8949 0.8921 0.8885 0.8845 +470.000000 0.8806 0.8767 0.8727 0.8688 0.8650 +475.000000 0.8616 0.8583 0.8550 0.8517 0.8488 +480.000000 0.8467 0.8445 0.8433 0.8463 0.8417 +485.000000 0.8547 0.8584 0.8618 0.8650 0.8667 +490.000000 0.8668 0.8662 0.8653 0.8691 0.8628 +495.000000 0.8599 0.8560 0.8481 0.8351 0.8131 +500.000000 0.7971 0.7821 0.7701 0.7581 0.7411 +505.000000 0.7078 0.6744 0.6411 0.6077 0.5744 +510.000000 0.5410 0.5077 0.4743 0.4410 0.4189 +515.000000 0.3682 0.3597 0.3576 0.3576 0.3576 +520.000000 0.3736 0.3937 0.4139 0.4303 0.4319 +525.000000 0.4123 0.3750 0.3378 0.3005 0.2633 +530.000000 0.2488 0.3194 0.4824 0.4827 0.4852 +535.000000 0.4603 0.4475 0.4347 0.4219 0.4091 +540.000000 0.3962 0.3903 0.3900 0.3929 0.4042 +545.000000 0.4138 0.4432 0.4782 0.5127 0.5472 +550.000000 0.5817 0.6162 0.6507 0.6851 0.7197 +555.000000 0.7560 0.7658 0.8225 0.8340 0.8453 +560.000000 0.8575 0.8675 0.8725 0.8771 0.8805 +565.000000 0.8838 0.8871 0.8898 0.8924 0.8950 +570.000000 0.8970 0.8984 0.8998 0.9010 0.9021 +575.000000 0.9034 0.9045 0.9053 0.9058 0.9063 +580.000000 0.9068 0.9074 0.9077 0.9080 0.9083 +585.000000 0.9086 0.9089 0.9093 0.9100 0.9108 +590.000000 0.9123 0.9096 0.9058 0.9017 0.8978 +595.000000 0.9009 0.9037 0.9062 0.9086 0.9103 +600.000000 0.9108 0.9112 0.9111 0.9116 0.9118 +605.000000 0.9121 0.9123 0.9124 0.9124 0.9125 +610.000000 0.9125 0.9127 0.9127 0.9127 0.9127 +615.000000 0.9127 0.9127 0.9128 0.9128 0.9128 +620.000000 0.9131 0.9133 0.9135 0.9137 0.9139 +625.000000 0.9141 0.9143 0.9144 0.9144 0.9143 +630.000000 0.9143 0.9143 0.9142 0.9142 0.9142 +635.000000 0.9141 0.9141 0.9140 0.9139 0.9138 +640.000000 0.9137 0.9136 0.9135 0.9134 0.9133 +645.000000 0.9132 0.9131 0.9130 0.9128 0.9125 +650.000000 0.9124 0.9121 0.9120 0.9118 0.9117 +655.000000 0.9115 0.9113 0.9112 0.9112 0.9113 +660.000000 0.9114 0.9115 0.9121 0.9167 0.9243 +665.000000 0.9300 0.9278 0.9203 0.9128 0.9075 +670.000000 0.9058 0.9043 0.9028 0.9010 0.8988 +675.000000 0.8966 0.8941 0.8914 0.8886 0.8857 +680.000000 0.8818 0.8778 0.8739 0.8704 0.8686 +685.000000 0.8668 0.8649 0.8638 0.8638 0.8642 +690.000000 0.8650 0.8654 0.8656 0.8643 0.8623 +695.000000 0.8602 0.8580 0.8581 0.8583 0.8591 +700.000000 0.8617 0.8652 0.8691 0.8734 0.8775 +705.000000 0.8815 0.8849 0.8866 0.8868 0.8870 +710.000000 0.8865 0.8851 0.8838 0.8820 0.8799 +715.000000 0.8777 0.8756 0.8736 0.8716 0.8697 +720.000000 0.8677 0.8658 0.8640 0.8621 0.8605 +725.000000 0.8587 0.8574 0.8565 0.8557 0.8549 +730.000000 0.8540 0.8535 0.8535 0.8534 0.8533 +735.000000 0.8533 0.8533 0.8538 0.8543 0.8548 +740.000000 0.8553 0.8555 0.8558 0.8559 0.8552 +745.000000 0.8545 0.8539 0.8532 0.8521 0.8511 +750.000000 0.8500 0.8488 0.8477 0.8466 0.8455 +755.000000 0.8444 0.8433 0.8421 0.8412 0.8401 +760.000000 0.8390 0.8380 0.8371 0.8364 0.8347 +765.000000 0.8349 0.8341 0.8342 0.8346 0.8350 +770.000000 0.8353 0.8357 0.8362 0.8367 0.8371 +775.000000 0.8375 0.8381 0.8385 0.8390 0.8402 +780.000000 0.8416 0.8430 0.8451 0.8474 0.8497 +785.000000 0.8516 0.8532 0.8548 0.8564 0.8580 +790.000000 0.8596 0.8613 0.8634 0.8655 0.8675 +795.000000 0.8702 0.8735 0.8768 0.8815 0.8863 +800.000000 0.8906 0.8946 0.8986 0.9028 0.9070 +805.000000 0.9109 0.9131 0.9153 0.9163 0.9167 +810.000000 0.9167 0.9167 0.9166 0.9166 0.9166 +815.000000 0.9165 0.9165 0.9165 0.9164 0.9163 +820.000000 0.9162 0.9160 0.9160 0.9159 0.9157 +825.000000 0.9156 0.9153 0.9151 0.9149 0.9147 +830.000000 0.9145 0.9142 0.9140 0.9138 0.9133 +835.000000 0.9128 0.9121 0.9117 0.9111 0.9106 +840.000000 0.9101 0.9095 0.9090 0.9082 0.9071 +845.000000 0.9063 0.9053 0.9043 0.9034 0.9021 +850.000000 0.9002 0.8982 0.8962 0.8936 0.8909 +855.000000 0.8883 0.8847 0.8809 0.8760 0.8711 +860.000000 0.8659 0.8606 0.8552 0.8484 0.8403 +865.000000 0.8316 0.8223 0.8132 0.8051 0.7968 +870.000000 0.7880 0.7786 0.7675 0.7649 0.7644 +875.000000 0.7639 0.7633 0.7626 0.7611 0.7583 +880.000000 0.7537 0.7465 0.7076 0.7019 0.7025 +885.000000 0.7043 0.7061 0.7062 0.7061 0.7061 +890.000000 0.6889 0.6707 0.6604 0.6606 0.6608 +895.000000 0.6624 0.6625 0.6625 0.6634 0.6644 +900.000000 0.6655 0.6665 0.6686 0.6706 0.6726 +905.000000 0.6749 0.6775 0.6801 0.6828 0.6855 +910.000000 0.6897 0.6942 0.6986 0.7031 0.7078 +915.000000 0.7125 0.7174 0.7247 0.7330 0.7414 +920.000000 0.7501 0.7569 0.7578 0.7581 0.7582 +925.000000 0.7583 0.7595 0.7638 0.7715 0.7815 +930.000000 0.7964 0.8060 0.8157 0.8256 0.8332 +935.000000 0.8388 0.8428 0.8460 0.8492 0.8524 +940.000000 0.8554 0.8575 0.8599 0.8621 0.8643 +945.000000 0.8661 0.8674 0.8687 0.8699 0.8712 +950.000000 0.8725 0.8731 0.8737 0.8743 0.8748 +955.000000 0.8754 0.8760 0.8765 0.8767 0.8767 +960.000000 0.8768 0.8768 0.8768 0.8767 0.8765 +965.000000 0.8762 0.8760 0.8758 0.8755 0.8753 +970.000000 0.8750 0.8745 0.8741 0.8736 0.8732 +975.000000 0.8733 0.8735 0.8736 0.8739 0.8744 +980.000000 0.8748 0.8753 0.8757 0.8760 0.8760 +985.000000 0.8760 0.8774 0.8790 0.8809 0.8830 +990.000000 0.8845 0.8858 0.8871 0.8885 0.8899 +995.000000 0.8912 0.8921 0.8928 0.8937 0.8945 +1000.000000 0.8952 0.8960 0.8967 0.8971 0.8975 +1005.000000 0.8978 0.8983 0.8988 0.8992 0.8996 +1010.000000 0.9001 0.9006 0.9011 0.9015 0.9020 +1015.000000 0.9025 0.9032 0.9038 0.9044 0.9044 +1020.000000 0.9044 0.9044 0.9041 0.9040 0.9037 +1025.000000 0.9033 0.9030 0.9025 0.9023 0.9018 +1030.000000 0.9015 0.9008 0.8998 0.8989 0.8978 +1035.000000 0.8968 0.8960 0.8952 0.8945 0.8938 +1040.000000 0.8931 0.8924 0.8918 0.8912 0.8907 +1045.000000 0.8901 0.8896 0.8890 0.8881 0.8871 +1050.000000 0.8863 0.8853 0.8844 0.8835 0.8824 +1055.000000 0.8809 0.8794 0.8778 0.8763 0.8748 +1060.000000 0.8732 0.8717 0.8698 0.8675 0.8655 +1065.000000 0.8634 0.8613 0.8591 0.8568 0.8541 +1070.000000 0.8514 0.8488 0.8461 0.8451 0.8443 +1075.000000 0.8435 0.8430 0.8425 0.8421 0.8413 +1080.000000 0.8392 0.8371 0.8309 0.8244 0.8162 +1085.000000 0.8074 0.7996 0.7558 0.6961 0.6621 +1090.000000 0.6656 0.6900 0.7265 0.7628 0.7994 +1095.000000 0.8039 0.8039 0.8036 0.8032 0.8024 +1100.000000 0.8014 0.8004 0.7992 0.7975 0.7961 +1105.000000 0.7957 0.7951 0.7947 0.7968 0.7991 +1110.000000 0.8033 0.8083 0.8144 0.8191 0.8233 +1115.000000 0.8275 0.8316 0.8356 0.8396 0.8436 +1120.000000 0.8475 0.8516 0.8553 0.8584 0.8614 +1125.000000 0.8645 0.8675 0.8704 0.8727 0.8750 +1130.000000 0.8773 0.8796 0.8817 0.8830 0.8842 +1135.000000 0.8855 0.8868 0.8880 0.8888 0.8895 +1140.000000 0.8903 0.8910 0.8917 0.8918 0.8920 +1145.000000 0.8921 0.8921 0.8907 0.8918 0.8916 +1150.000000 0.8914 0.8911 0.8904 0.8896 0.8888 +1155.000000 0.8878 0.8867 0.8852 0.8836 0.8814 +1160.000000 0.8789 0.8764 0.8732 0.8701 0.8668 +1165.000000 0.8637 0.8587 0.8530 0.8464 0.8397 +1170.000000 0.8331 0.8221 0.8072 0.7942 0.7818 +1175.000000 0.7689 0.7553 0.7418 0.7288 0.7157 +1180.000000 0.7019 0.6872 0.6725 0.6522 0.5382 +1185.000000 0.4665 0.4260 0.4003 0.3426 0.2919 +1190.000000 0.2321 0.1722 0.1037 0.0770 0.0626 +1195.000000 0.0548 0.0469 0.0412 0.0355 0.0311 +1200.000000 0.0301 0.0298 0.0296 0.0327 0.0336 +1205.000000 0.0343 0.0348 0.0349 0.0342 0.0334 +1210.000000 0.0316 0.0272 0.0196 0.0187 0.0183 +1215.000000 0.0183 0.0285 0.0408 0.0530 0.0609 +1220.000000 0.0598 0.0573 0.0475 0.0379 0.0296 +1225.000000 0.0263 0.0242 0.0238 0.0223 0.0260 +1230.000000 0.0283 0.0321 0.0386 0.0526 0.0704 +1235.000000 0.0916 0.1092 0.1266 0.1829 0.3182 +1240.000000 0.3614 0.4449 0.5455 0.5780 0.5918 +1245.000000 0.6057 0.6333 0.6528 0.6708 0.7415 +1250.000000 0.7697 0.7987 0.8262 0.8428 0.8509 +1255.000000 0.8560 0.8599 0.8623 0.8646 0.8668 +1260.000000 0.8689 0.8709 0.8728 0.8748 0.8753 +1265.000000 0.8758 0.8761 0.8761 0.8761 0.8761 +1270.000000 0.8758 0.8756 0.8754 0.8752 0.8750 +1275.000000 0.8743 0.8735 0.8727 0.8723 0.8724 +1280.000000 0.8728 0.8732 0.8723 0.8682 0.8641 +1285.000000 0.8605 0.8578 0.8556 0.8537 0.8520 +1290.000000 0.8512 0.8503 0.8495 0.8478 0.8457 +1295.000000 0.8423 0.8389 0.8354 0.8320 0.8278 +1300.000000 0.8238 0.8197 0.8155 0.8111 0.8069 +1305.000000 0.8028 0.7985 0.7941 0.7890 0.7839 +1310.000000 0.7788 0.7725 0.7658 0.7591 0.7525 +1315.000000 0.7451 0.7372 0.7293 0.7214 0.7101 +1320.000000 0.6930 0.6760 0.6614 0.6469 0.6329 +1325.000000 0.6191 0.6053 0.5802 0.5498 0.5191 +1330.000000 0.4884 0.4577 0.4351 0.4187 0.3532 +1335.000000 0.3452 0.3418 0.3382 0.3322 0.2134 +1340.000000 0.1893 0.1754 0.1598 0.1386 0.1175 +1345.000000 0.0931 0.0756 0.0681 0.0605 0.0525 +1350.000000 0.0442 0.0398 0.0365 0.0353 0.0354 +1355.000000 0.0354 0.0358 0.0356 0.0352 0.0327 +1360.000000 0.0304 0.0281 0.0259 0.0235 0.0213 +1365.000000 0.0193 0.0193 0.0194 0.0201 0.0208 +1370.000000 0.0214 0.0226 0.0236 0.0249 0.0261 +1375.000000 0.0274 0.0287 0.0309 0.0330 0.0368 +1380.000000 0.0411 0.0496 0.0597 0.0733 0.0872 +1385.000000 0.1007 0.1387 0.1661 0.1934 0.2208 +1390.000000 0.2481 0.2755 0.3028 0.3390 0.3600 +1395.000000 0.3868 0.3994 0.4024 0.4034 0.4047 +1400.000000 0.4047 0.4047 0.4066 0.4023 0.3989 +1405.000000 0.3955 0.3918 0.3882 0.3843 0.3790 +1410.000000 0.3716 0.3641 0.3547 0.3453 0.3392 +1415.000000 0.3341 0.3290 0.3240 0.3190 0.3132 +1420.000000 0.3070 0.2999 0.2938 0.2915 0.2913 +1425.000000 0.2918 0.2923 0.2932 0.2942 0.2952 +1430.000000 0.2925 0.2802 0.2679 0.2650 0.2644 +1435.000000 0.2656 0.2701 0.2720 0.2729 0.2733 +1440.000000 0.2765 0.2803 0.2834 0.2859 0.2864 +1445.000000 0.2876 0.2890 0.2965 0.3113 0.3259 +1450.000000 0.3408 0.3523 0.3523 0.3151 0.2819 +1455.000000 0.2660 0.2652 0.3706 0.3970 0.4030 +1460.000000 0.4075 0.4118 0.4424 0.4650 0.4770 +1465.000000 0.4840 0.4892 0.4901 0.4910 0.4918 +1470.000000 0.4927 0.4938 0.4960 0.4992 0.5255 +1475.000000 0.5426 0.5507 0.5557 0.5793 0.5933 +1480.000000 0.6108 0.6179 0.6226 0.6287 0.6408 +1485.000000 0.6494 0.6571 0.6647 0.6721 0.6775 +1490.000000 0.6810 0.6817 0.6825 0.6833 0.6840 +1495.000000 0.6848 0.6856 0.6865 0.6890 0.6928 +1500.000000 0.6968 0.7014 0.7068 0.7122 0.7139 +1505.000000 0.7143 0.7125 0.7101 0.7076 0.7060 +1510.000000 0.7053 0.7047 0.7047 0.7047 0.7047 +1515.000000 0.7047 0.7048 0.7050 0.7051 0.7053 +1520.000000 0.7054 0.7055 0.7058 0.7061 0.7065 +1525.000000 0.7069 0.7074 0.7076 0.7081 0.7086 +1530.000000 0.7092 0.7097 0.7101 0.7108 0.7118 +1535.000000 0.7128 0.7144 0.7160 0.7199 0.7231 +1540.000000 0.7231 0.7225 0.7221 0.7215 0.7210 +1545.000000 0.7206 0.7205 0.7203 0.7208 0.7235 +1550.000000 0.7264 0.7301 0.7338 0.7375 0.7411 +1555.000000 0.7446 0.7471 0.7489 0.7488 0.7487 +1560.000000 0.7472 0.7480 0.7486 0.7493 0.7511 +1565.000000 0.7528 0.7551 0.7581 0.7608 0.7641 +1570.000000 0.7674 0.7707 0.7741 0.7767 0.7792 +1575.000000 0.7817 0.7842 0.7867 0.7890 0.7911 +1580.000000 0.7935 0.7958 0.7980 0.8003 0.8025 +1585.000000 0.8048 0.8068 0.8089 0.8108 0.8128 +1590.000000 0.8149 0.8169 0.8191 0.8212 0.8233 +1595.000000 0.8254 0.8275 0.8295 0.8316 0.8337 +1600.000000 0.8358 0.8378 0.8398 0.8418 0.8438 +1605.000000 0.8451 0.8459 0.8468 0.8475 0.8484 +1610.000000 0.8493 0.8493 0.8494 0.8495 0.8495 +1615.000000 0.8496 0.8497 0.8496 0.8496 0.8492 +1620.000000 0.8487 0.8483 0.8478 0.8474 0.8468 +1625.000000 0.8460 0.8452 0.8444 0.8436 0.8428 +1630.000000 0.8420 0.8411 0.8402 0.8393 0.8383 +1635.000000 0.8374 0.8365 0.8355 0.8345 0.8334 +1640.000000 0.8321 0.8311 0.8299 0.8288 0.8275 +1645.000000 0.8263 0.8249 0.8235 0.8221 0.8208 +1650.000000 0.8194 0.8181 0.8168 0.8158 0.8146 +1655.000000 0.8139 0.8132 0.8125 0.8119 0.8117 +1660.000000 0.8105 0.8071 0.8033 0.7980 0.7931 +1665.000000 0.7890 0.7849 0.7808 0.7768 0.7728 +1670.000000 0.7688 0.7648 0.7601 0.7540 0.7478 +1675.000000 0.7415 0.7349 0.7278 0.7208 0.7139 +1680.000000 0.7068 0.6999 0.6928 0.6849 0.6751 +1685.000000 0.6653 0.6555 0.6428 0.6292 0.6017 +1690.000000 0.5885 0.5753 0.5624 0.5498 0.4726 +1695.000000 0.4560 0.3721 0.3412 0.3194 0.3025 +1700.000000 0.2837 0.2571 0.2341 0.2176 0.1917 +1705.000000 0.1741 0.1558 0.1216 0.0941 0.0717 +1710.000000 0.0513 0.0402 0.0301 0.0229 0.0178 +1715.000000 0.0159 0.0140 0.0122 0.0112 0.0104 +1720.000000 0.0099 0.0096 0.0095 0.0095 0.0094 +1725.000000 0.0093 0.0092 0.0091 0.0090 0.0090 +1730.000000 0.0091 0.0092 0.0092 0.0093 0.0094 +1735.000000 0.0094 0.0095 0.0096 0.0097 0.0099 +1740.000000 0.0100 0.0101 0.0102 0.0103 0.0104 +1745.000000 0.0107 0.0109 0.0112 0.0114 0.0117 +1750.000000 0.0124 0.0130 0.0140 0.0151 0.0162 +1755.000000 0.0173 0.0194 0.0216 0.0256 0.0314 +1760.000000 0.0376 0.0440 0.0504 0.0560 0.0609 +1765.000000 0.0655 0.0699 0.0759 0.0842 0.0926 +1770.000000 0.1010 0.1094 0.1177 0.1295 0.1442 +1775.000000 0.1570 0.1707 0.1864 0.2032 0.2245 +1780.000000 0.2367 0.2480 0.2591 0.2701 0.2827 +1785.000000 0.2960 0.3167 0.3342 0.3468 0.3595 +1790.000000 0.4166 0.4309 0.4453 0.4585 0.4708 +1795.000000 0.4831 0.4947 0.5064 0.5180 0.5512 +1800.000000 0.5868 0.6119 0.6283 0.6446 0.6575 +1805.000000 0.6692 0.6807 0.6936 0.7106 0.7276 +1810.000000 0.7368 0.7449 0.7530 0.7610 0.7669 +1815.000000 0.7712 0.7755 0.7798 0.7841 0.7883 +1820.000000 0.7910 0.7938 0.7965 0.7993 0.8021 +1825.000000 0.8048 0.8075 0.8101 0.8128 0.8155 +1830.000000 0.8178 0.8201 0.8221 0.8244 0.8266 +1835.000000 0.8287 0.8309 0.8330 0.8353 0.8378 +1840.000000 0.8404 0.8430 0.8456 0.8471 0.8485 +1845.000000 0.8499 0.8512 0.8525 0.8538 0.8549 +1850.000000 0.8560 0.8571 0.8582 0.8591 0.8598 +1855.000000 0.8605 0.8613 0.8620 0.8627 0.8635 +1860.000000 0.8642 0.8649 0.8656 0.8662 0.8667 +1865.000000 0.8673 0.8678 0.8684 0.8690 0.8696 +1870.000000 0.8701 0.8705 0.8709 0.8713 0.8716 +1875.000000 0.8720 0.8724 0.8728 0.8731 0.8735 +1880.000000 0.8741 0.8747 0.8753 0.8759 0.8765 +1885.000000 0.8771 0.8777 0.8783 0.8789 0.8792 +1890.000000 0.8795 0.8798 0.8801 0.8804 0.8807 +1895.000000 0.8810 0.8811 0.8811 0.8812 0.8813 +1900.000000 0.8814 0.8815 0.8816 0.8817 0.8817 +1905.000000 0.8818 0.8818 0.8820 0.8821 0.8821 +1910.000000 0.8821 0.8821 0.8821 0.8820 0.8823 +1915.000000 0.8817 0.8816 0.8815 0.8814 0.8812 +1920.000000 0.8811 0.8810 0.8809 0.8807 0.8806 +1925.000000 0.8805 0.8804 0.8803 0.8801 0.8800 +1930.000000 0.8800 0.8799 0.8798 0.8798 0.8797 +1935.000000 0.8796 0.8796 0.8795 0.8794 0.8794 +1940.000000 0.8793 0.8792 0.8791 0.8791 0.8791 +1945.000000 0.8791 0.8791 0.8791 0.8791 0.8791 +1950.000000 0.8791 0.8791 0.8791 0.8791 0.8790 +1955.000000 0.8787 0.8785 0.8783 0.8781 0.8778 +1960.000000 0.8775 0.8774 0.8771 0.8770 0.8767 +1965.000000 0.8763 0.8760 0.8756 0.8752 0.8749 +1970.000000 0.8745 0.8744 0.8744 0.8744 0.8744 +1975.000000 0.8745 0.8746 0.8747 0.8748 0.8748 +1980.000000 0.8749 0.8750 0.8751 0.8753 0.8754 +1985.000000 0.8756 0.8758 0.8760 0.8762 0.8763 +1990.000000 0.8765 0.8767 0.8771 0.8778 0.8785 +1995.000000 0.8791 0.8800 0.8812 0.8820 0.8805 +2000.000000 0.8789 0.8766 0.8743 0.8740 0.8738 +2005.000000 0.8747 0.8756 0.8773 0.8790 0.8806 +2010.000000 0.8823 0.8827 0.8832 0.8836 0.8841 +2015.000000 0.8842 0.8843 0.8843 0.8843 0.8843 +2020.000000 0.8843 0.8843 0.8843 0.8842 0.8842 +2025.000000 0.8841 0.8841 0.8841 0.8841 0.8840 +2030.000000 0.8840 0.8839 0.8838 0.8837 0.8836 +2035.000000 0.8835 0.8834 0.8832 0.8831 0.8828 +2040.000000 0.8825 0.8824 0.8821 0.8818 0.8817 +2045.000000 0.8814 0.8812 0.8810 0.8808 0.8805 +2050.000000 0.8803 0.8800 0.8798 0.8796 0.8794 +2055.000000 0.8791 0.8789 0.8786 0.8784 0.8781 +2060.000000 0.8778 0.8777 0.8775 0.8771 0.8770 +2065.000000 0.8767 0.8765 0.8762 0.8760 0.8757 +2070.000000 0.8755 0.8752 0.8749 0.8742 0.8735 +2075.000000 0.8728 0.8721 0.8714 0.8708 0.8699 +2080.000000 0.8691 0.8678 0.8666 0.8653 0.8641 +2085.000000 0.8628 0.8616 0.8603 0.8590 0.8578 +2090.000000 0.8566 0.8555 0.8544 0.8533 0.8523 +2095.000000 0.8512 0.8502 0.8491 0.8480 0.8468 +2100.000000 0.8459 0.8447 0.8436 0.8424 0.8412 +2105.000000 0.8399 0.8387 0.8375 0.8363 0.8351 +2110.000000 0.8339 0.8325 0.8314 0.8303 0.8292 +2115.000000 0.8284 0.8275 0.8268 0.8260 0.8252 +2120.000000 0.8244 0.8236 0.8228 0.8221 0.8215 +2125.000000 0.8216 0.8218 0.8218 0.8215 0.8223 +2130.000000 0.8225 0.8228 0.8231 0.8234 0.8238 +2135.000000 0.8241 0.8245 0.8249 0.8253 0.8257 +2140.000000 0.8261 0.8265 0.8268 0.8274 0.8280 +2145.000000 0.8288 0.8297 0.8308 0.8320 0.8336 +2150.000000 0.8353 0.8370 0.8387 0.8404 0.8421 +2155.000000 0.8440 0.8458 0.8475 0.8493 0.8510 +2160.000000 0.8527 0.8544 0.8562 0.8578 0.8596 +2165.000000 0.8612 0.8628 0.8643 0.8658 0.8673 +2170.000000 0.8688 0.8702 0.8717 0.8730 0.8743 +2175.000000 0.8755 0.8768 0.8778 0.8789 0.8791 +2180.000000 0.8794 0.8797 0.8800 0.8803 0.8806 +2185.000000 0.8808 0.8809 0.8810 0.8810 0.8809 +2190.000000 0.8808 0.8807 0.8807 0.8806 0.8805 +2195.000000 0.8804 0.8804 0.8802 0.8800 0.8798 +2200.000000 0.8796 0.8794 0.8792 0.8789 0.8787 +2205.000000 0.8785 0.8783 0.8780 0.8778 0.8775 +2210.000000 0.8774 0.8771 0.8770 0.8767 0.8764 +2215.000000 0.8761 0.8759 0.8756 0.8753 0.8750 +2220.000000 0.8748 0.8745 0.8742 0.8739 0.8737 +2225.000000 0.8734 0.8731 0.8728 0.8725 0.8723 +2230.000000 0.8720 0.8716 0.8712 0.8708 0.8705 +2235.000000 0.8701 0.8698 0.8694 0.8690 0.8686 +2240.000000 0.8683 0.8678 0.8675 0.8671 0.8668 +2245.000000 0.8667 0.8666 0.8666 0.8667 0.8667 +2250.000000 0.8668 0.8668 0.8670 0.8670 0.8671 +2255.000000 0.8671 0.8671 0.8673 0.8675 0.8680 +2260.000000 0.8686 0.8692 0.8698 0.8703 0.8709 +2265.000000 0.8715 0.8721 0.8725 0.8732 0.8737 +2270.000000 0.8743 0.8749 0.8755 0.8762 0.8768 +2275.000000 0.8775 0.8783 0.8790 0.8797 0.8804 +2280.000000 0.8811 0.8816 0.8821 0.8827 0.8832 +2285.000000 0.8837 0.8842 0.8846 0.8851 0.8856 +2290.000000 0.8861 0.8866 0.8871 0.8875 0.8881 +2295.000000 0.8885 0.8890 0.8895 0.8900 0.8905 +2300.000000 0.8910 0.8915 0.8920 0.8925 0.8931 +2305.000000 0.8937 0.8943 0.8948 0.8954 0.8960 +2310.000000 0.8966 0.8971 0.8977 0.8983 0.8989 +2315.000000 0.8994 0.9000 0.9006 0.9012 0.9017 +2320.000000 0.9023 0.9030 0.9037 0.9044 0.9052 +2325.000000 0.9060 0.9068 0.9075 0.9082 0.9081 +2330.000000 0.9080 0.9078 0.9077 0.9075 0.9074 +2335.000000 0.9073 0.9071 0.9070 0.9068 0.9067 +2340.000000 0.9066 0.9065 0.9064 0.9062 0.9061 +2345.000000 0.9068 0.9077 0.9099 0.9121 0.9146 +2350.000000 0.9170 0.9188 0.9207 0.9207 0.9207 +2355.000000 0.9201 0.9195 0.9188 0.9182 0.9173 +2360.000000 0.9164 0.9154 0.9144 0.9134 0.9124 +2365.000000 0.9111 0.9099 0.9086 0.9073 0.9058 +2370.000000 0.9044 0.9028 0.9014 0.9000 0.8987 +2375.000000 0.8973 0.8959 0.8948 0.8937 0.8928 +2380.000000 0.8918 0.8910 0.8902 0.8895 0.8888 +2385.000000 0.8882 0.8875 0.8870 0.8864 0.8858 +2390.000000 0.8852 0.8847 0.8842 0.8839 0.8836 +2395.000000 0.8833 0.8831 0.8828 0.8825 0.8821 +2400.000000 0.8820 0.8818 0.8817 0.8815 0.8814 +2405.000000 0.8812 0.8811 0.8809 0.8808 0.8806 +2410.000000 0.8804 0.8802 0.8801 0.8799 0.8797 +2415.000000 0.8796 0.8795 0.8793 0.8792 0.8791 +2420.000000 0.8790 0.8790 0.8790 0.8790 0.8790 +2425.000000 0.8790 0.8790 0.8790 0.8790 0.8790 +2430.000000 0.8791 0.8792 0.8794 0.8795 0.8796 +2435.000000 0.8797 0.8799 0.8800 0.8802 0.8803 +2440.000000 0.8804 0.8806 0.8808 0.8811 0.8814 +2445.000000 0.8817 0.8820 0.8823 0.8825 0.8830 +2450.000000 0.8835 0.8840 0.8845 0.8850 0.8855 +2455.000000 0.8860 0.8866 0.8871 0.8875 0.8881 +2460.000000 0.8887 0.8888 0.8889 0.8889 0.8889 +2465.000000 0.8889 0.8889 0.8889 0.8889 0.8889 +2470.000000 0.8889 0.8889 0.8889 0.8888 0.8888 +2475.000000 0.8888 0.8888 0.8888 0.8888 0.8888 +2480.000000 0.8888 0.8888 0.8888 0.8888 0.8888 +2485.000000 0.8888 0.8888 0.8888 0.8888 0.8888 +2490.000000 0.8888 0.8888 0.8888 0.8888 0.8888 +2495.000000 0.8888 0.8888 0.8888 0.8888 0.8888 +2500.000000 0.8888 0.8888 0.8888 0.8888 0.8888 +2505.000000 0.8887 0.8887 0.8887 0.8887 0.8887 +2510.000000 0.8887 0.8887 0.8887 0.8887 0.8887 +2515.000000 0.8887 0.8887 0.8886 0.8885 0.8883 +2520.000000 0.8882 0.8880 0.8878 0.8875 0.8871 +2525.000000 0.8868 0.8866 0.8862 0.8858 0.8853 +2530.000000 0.8848 0.8843 0.8839 0.8833 0.8828 +2535.000000 0.8821 0.8815 0.8808 0.8801 0.8790 +2540.000000 0.8780 0.8768 0.8757 0.8746 0.8735 +2545.000000 0.8723 0.8712 0.8701 0.8690 0.8682 +2550.000000 0.8674 0.8668 0.8665 0.8661 0.8657 +2555.000000 0.8653 0.8649 0.8647 0.8645 0.8644 +2560.000000 0.8643 0.8642 0.8641 0.8640 0.8639 +2565.000000 0.8638 0.8637 0.8637 0.8638 0.8640 +2570.000000 0.8628 0.8644 0.8646 0.8648 0.8650 +2575.000000 0.8654 0.8658 0.8664 0.8670 0.8678 +2580.000000 0.8688 0.8697 0.8706 0.8715 0.8725 +2585.000000 0.8735 0.8746 0.8756 0.8767 0.8777 +2590.000000 0.8788 0.8798 0.8809 0.8828 0.8847 +2595.000000 0.8866 0.8886 0.8897 0.8908 0.8910 +2600.000000 0.8912 0.8912 0.8913 0.8913 0.8913 +2605.000000 0.8913 0.8912 0.8911 0.8910 0.8909 +2610.000000 0.8909 0.8908 0.8907 0.8906 0.8906 +2615.000000 0.8906 0.8906 0.8905 0.8905 0.8905 +2620.000000 0.8905 0.8904 0.8904 0.8904 0.8904 +2625.000000 0.8902 0.8901 0.8900 0.8899 0.8898 +2630.000000 0.8897 0.8895 0.8894 0.8893 0.8892 +2635.000000 0.8891 0.8890 0.8888 0.8887 0.8886 +2640.000000 0.8885 0.8884 0.8883 0.8881 0.8880 +2645.000000 0.8878 0.8878 0.8877 0.8875 0.8875 +2650.000000 0.8874 0.8871 0.8871 0.8870 0.8868 +2655.000000 0.8868 0.8867 0.8865 0.8864 0.8863 +2660.000000 0.8862 0.8861 0.8860 0.8859 0.8858 +2665.000000 0.8856 0.8855 0.8854 0.8853 0.8851 +2670.000000 0.8850 0.8849 0.8848 0.8846 0.8845 +2675.000000 0.8844 0.8843 0.8841 0.8840 0.8838 +2680.000000 0.8837 0.8836 0.8835 0.8833 0.8832 +2685.000000 0.8831 0.8830 0.8828 0.8827 0.8825 +2690.000000 0.8825 0.8824 0.8823 0.8821 0.8821 +2695.000000 0.8820 0.8818 0.8818 0.8817 0.8816 +2700.000000 0.8815 0.8814 0.8813 0.8812 0.8811 +2705.000000 0.8810 0.8809 0.8808 0.8808 0.8807 +2710.000000 0.8807 0.8806 0.8805 0.8804 0.8804 +2715.000000 0.8803 0.8803 0.8803 0.8803 0.8804 +2720.000000 0.8806 0.8807 0.8809 0.8810 0.8812 +2725.000000 0.8814 0.8816 0.8818 0.8821 0.8824 +2730.000000 0.8827 0.8828 0.8828 0.8828 0.8828 +2735.000000 0.8825 0.8825 0.8821 0.8817 0.8813 +2740.000000 0.8810 0.8806 0.8802 0.8796 0.8791 +2745.000000 0.8784 0.8778 0.8771 0.8764 0.8757 +2750.000000 0.8750 0.8743 0.8736 0.8728 0.8721 +2755.000000 0.8716 0.8711 0.8706 0.8701 0.8695 +2760.000000 0.8690 0.8685 0.8680 0.8675 0.8670 +2765.000000 0.8664 0.8659 0.8654 0.8649 0.8644 +2770.000000 0.8639 0.8634 0.8630 0.8625 0.8620 +2775.000000 0.8615 0.8610 0.8605 0.8601 0.8596 +2780.000000 0.8591 0.8586 0.8581 0.8575 0.8571 +2785.000000 0.8565 0.8560 0.8554 0.8549 0.8543 +2790.000000 0.8537 0.8531 0.8525 0.8520 0.8515 +2795.000000 0.8509 0.8504 0.8498 0.8492 0.8488 +2800.000000 0.8484 0.8480 0.8475 0.8471 0.8468 +2805.000000 0.8464 0.8460 0.8456 0.8452 0.8448 +2810.000000 0.8444 0.8440 0.8436 0.8432 0.8428 +2815.000000 0.8418 0.8408 0.8396 0.8384 0.8363 +2820.000000 0.8342 0.8318 0.8297 0.8274 0.8251 +2825.000000 0.8228 0.8206 0.8180 0.8155 0.8128 +2830.000000 0.8101 0.8072 0.8046 0.8025 0.8007 +2835.000000 0.7987 0.7968 0.7948 0.7928 0.7911 +2840.000000 0.7893 0.7878 0.7864 0.7849 0.7835 +2845.000000 0.7819 0.7805 0.7790 0.7775 0.7771 +2850.000000 0.7768 0.7764 0.7760 0.7756 0.7751 +2855.000000 0.7748 0.7744 0.7742 0.7743 0.7743 +2860.000000 0.7746 0.7749 0.7753 0.7756 0.7758 +2865.000000 0.7765 0.7771 0.7780 0.7789 0.7797 +2870.000000 0.7805 0.7812 0.7821 0.7830 0.7838 +2875.000000 0.7840 0.7842 0.7843 0.7843 0.7842 +2880.000000 0.7841 0.7837 0.7834 0.7817 0.7800 +2885.000000 0.7776 0.7755 0.7731 0.7707 0.7680 +2890.000000 0.7654 0.7626 0.7601 0.7525 0.7449 +2895.000000 0.7382 0.7315 0.7265 0.7215 0.7133 +2900.000000 0.7051 0.6890 0.6730 0.6618 0.6508 +2905.000000 0.6418 0.6329 0.6269 0.6209 0.6149 +2910.000000 0.6089 0.6005 0.5921 0.5791 0.5662 +2915.000000 0.5545 0.5429 0.5375 0.5321 0.5272 +2920.000000 0.5224 0.5198 0.5173 0.5148 0.5123 +2925.000000 0.5102 0.5081 0.5068 0.5055 0.5042 +2930.000000 0.5029 0.4958 0.4887 0.4672 0.4457 +2935.000000 0.4423 0.4389 0.4378 0.4368 0.4362 +2940.000000 0.4358 0.4357 0.4347 0.4365 0.4374 +2945.000000 0.4401 0.4429 0.4475 0.4521 0.4599 +2950.000000 0.4678 0.4739 0.4800 0.4860 0.4923 +2955.000000 0.4944 0.4969 0.4965 0.4965 0.4508 +2960.000000 0.4050 0.3422 0.2794 0.2341 0.1887 +2965.000000 0.1887 0.1857 0.2096 0.2304 0.2968 +2970.000000 0.3632 0.4295 0.4958 0.4958 0.4958 +2975.000000 0.4958 0.4958 0.4919 0.4986 0.4830 +2980.000000 0.4779 0.4728 0.4678 0.4627 0.4576 +2985.000000 0.4525 0.4475 0.4424 0.4373 0.4326 +2990.000000 0.4279 0.4234 0.4189 0.4143 0.4098 +2995.000000 0.3976 0.3855 0.3825 0.3796 0.3780 +3000.000000 0.3766 0.3760 0.3757 0.3756 0.3755 +3005.000000 0.3754 0.3753 0.3741 0.3730 0.3702 +3010.000000 0.3674 0.3645 0.3616 0.3595 0.3573 +3015.000000 0.3573 0.3600 0.3614 0.3655 0.3729 +3020.000000 0.3804 0.3812 0.3821 0.3822 0.3824 +3025.000000 0.3825 0.3826 0.3894 0.3962 0.4162 +3030.000000 0.4360 0.4559 0.4758 0.4959 0.5160 +3035.000000 0.5246 0.5331 0.5441 0.5551 0.5656 +3040.000000 0.5762 0.5880 0.5999 0.6170 0.6341 +3045.000000 0.6358 0.6375 0.6385 0.6396 0.6406 +3050.000000 0.6417 0.6425 0.6435 0.6442 0.6449 +3055.000000 0.6456 0.6464 0.6471 0.6478 0.6486 +3060.000000 0.6494 0.6503 0.6512 0.6524 0.6536 +3065.000000 0.6547 0.6558 0.6569 0.6582 0.6595 +3070.000000 0.6608 0.6621 0.6634 0.6647 0.6661 +3075.000000 0.6674 0.6687 0.6700 0.6712 0.6726 +3080.000000 0.6741 0.6758 0.6778 0.6796 0.6815 +3085.000000 0.6834 0.6853 0.6871 0.6892 0.6912 +3090.000000 0.6934 0.6961 0.6991 0.7019 0.7050 +3095.000000 0.7082 0.7115 0.7156 0.7198 0.7244 +3100.000000 0.7291 0.7381 0.7471 0.7561 0.7650 +3105.000000 0.7719 0.7790 0.7848 0.7906 0.7941 +3110.000000 0.7976 0.8011 0.8048 0.8083 0.8118 +3115.000000 0.8154 0.8190 0.8218 0.8246 0.8274 +3120.000000 0.8302 0.8325 0.8349 0.8361 0.8374 +3125.000000 0.8386 0.8399 0.8411 0.8424 0.8432 +3130.000000 0.8441 0.8447 0.8453 0.8458 0.8464 +3135.000000 0.8470 0.8475 0.8482 0.8488 0.8493 +3140.000000 0.8499 0.8503 0.8507 0.8511 0.8516 +3145.000000 0.8520 0.8524 0.8528 0.8533 0.8537 +3150.000000 0.8541 0.8545 0.8550 0.8553 0.8557 +3155.000000 0.8559 0.8561 0.8563 0.8565 0.8567 +3160.000000 0.8570 0.8571 0.8574 0.8575 0.8578 +3165.000000 0.8581 0.8583 0.8585 0.8587 0.8589 +3170.000000 0.8592 0.8594 0.8596 0.8598 0.8601 +3175.000000 0.8602 0.8604 0.8606 0.8608 0.8609 +3180.000000 0.8611 0.8613 0.8615 0.8616 0.8618 +3185.000000 0.8620 0.8621 0.8623 0.8625 0.8627 +3190.000000 0.8628 0.8630 0.8632 0.8634 0.8636 +3195.000000 0.8637 0.8639 0.8641 0.8643 0.8644 +3200.000000 0.8645 0.8646 0.8648 0.8649 0.8650 +3205.000000 0.8651 0.8663 0.8654 0.8655 0.8656 +3210.000000 0.8658 0.8659 0.8660 0.8661 0.8662 +3215.000000 0.8663 0.8665 0.8666 0.8667 0.8668 +3220.000000 0.8670 0.8671 0.8671 0.8673 0.8675 +3225.000000 0.8675 0.8677 0.8678 0.8680 0.8681 +3230.000000 0.8682 0.8682 0.8683 0.8683 0.8683 +3235.000000 0.8683 0.8683 0.8683 0.8684 0.8684 +3240.000000 0.8684 0.8684 0.8684 0.8684 0.8684 +3245.000000 0.8684 0.8684 0.8684 0.8684 0.8684 +3250.000000 0.8684 0.8684 0.8684 0.8684 0.8684 +3255.000000 0.8684 0.8684 0.8684 0.8684 0.8684 +3260.000000 0.8684 0.8683 0.8683 0.8683 0.8683 +3265.000000 0.8682 0.8682 0.8682 0.8682 0.8681 +3270.000000 0.8681 0.8681 0.8681 0.8680 0.8680 +3275.000000 0.8680 0.8680 0.8678 0.8678 0.8678 +3280.000000 0.8678 0.8678 0.8678 0.8678 0.8678 +3285.000000 0.8677 0.8677 0.8677 0.8677 0.8675 +3290.000000 0.8675 0.8675 0.8675 0.8675 0.8675 +3295.000000 0.8675 0.8675 0.8674 0.8674 0.8673 +3300.000000 0.8671 0.8671 0.8670 0.8668 0.8668 +3305.000000 0.8667 0.8666 0.8665 0.8664 0.8663 +3310.000000 0.8662 0.8661 0.8660 0.8659 0.8658 +3315.000000 0.8657 0.8656 0.8655 0.8654 0.8653 +3320.000000 0.8652 0.8651 0.8650 0.8649 0.8648 +3325.000000 0.8647 0.8646 0.8645 0.8644 0.8643 +3330.000000 0.8642 0.8641 0.8640 0.8639 0.8638 +3335.000000 0.8636 0.8635 0.8633 0.8631 0.8628 +3340.000000 0.8628 0.8625 0.8625 0.8623 0.8621 +3345.000000 0.8618 0.8618 0.8616 0.8615 0.8613 +3350.000000 0.8611 0.8609 0.8608 0.8606 0.8605 +3355.000000 0.8603 0.8601 0.8599 0.8598 0.8596 +3360.000000 0.8595 0.8593 0.8591 0.8589 0.8588 +3365.000000 0.8586 0.8585 0.8581 0.8578 0.8574 +3370.000000 0.8570 0.8566 0.8562 0.8558 0.8554 +3375.000000 0.8549 0.8545 0.8541 0.8537 0.8533 +3380.000000 0.8528 0.8525 0.8521 0.8515 0.8509 +3385.000000 0.8502 0.8496 0.8490 0.8484 0.8478 +3390.000000 0.8471 0.8466 0.8460 0.8454 0.8448 +3395.000000 0.8442 0.8436 0.8430 0.8424 0.8417 +3400.000000 0.8411 0.8402 0.8393 0.8381 0.8368 +3405.000000 0.8357 0.8345 0.8333 0.8321 0.8309 +3410.000000 0.8297 0.8275 0.8253 0.8231 0.8209 +3415.000000 0.8187 0.8165 0.8142 0.8119 0.8096 +3420.000000 0.8072 0.8049 0.8025 0.8001 0.7976 +3425.000000 0.7953 0.7928 0.7904 0.7878 0.7842 +3430.000000 0.7805 0.7768 0.7732 0.7695 0.7658 +3435.000000 0.7625 0.7592 0.7558 0.7526 0.7494 +3440.000000 0.7461 0.7435 0.7408 0.7387 0.7367 +3445.000000 0.7354 0.7341 0.7337 0.7333 0.7332 +3450.000000 0.7332 0.7332 0.7314 0.7338 0.7343 +3455.000000 0.7351 0.7361 0.7382 0.7403 0.7454 +3460.000000 0.7506 0.7575 0.7647 0.7691 0.7736 +3465.000000 0.7822 0.7911 0.7960 0.8010 0.8051 +3470.000000 0.8092 0.8122 0.8154 0.8178 0.8202 +3475.000000 0.8221 0.8240 0.8259 0.8278 0.8297 +3480.000000 0.8316 0.8335 0.8354 0.8373 0.8392 +3485.000000 0.8409 0.8425 0.8442 0.8458 0.8474 +3490.000000 0.8490 0.8506 0.8521 0.8531 0.8541 +3495.000000 0.8549 0.8558 0.8566 0.8575 0.8584 +3500.000000 0.8593 0.8601 0.8610 0.8618 0.8627 +3505.000000 0.8635 0.8643 0.8648 0.8654 0.8660 +3510.000000 0.8666 0.8671 0.8678 0.8684 0.8690 +3515.000000 0.8695 0.8701 0.8707 0.8713 0.8717 +3520.000000 0.8721 0.8725 0.8728 0.8731 0.8734 +3525.000000 0.8737 0.8740 0.8743 0.8746 0.8748 +3530.000000 0.8751 0.8754 0.8757 0.8760 0.8763 +3535.000000 0.8766 0.8768 0.8771 0.8775 0.8777 +3540.000000 0.8780 0.8781 0.8783 0.8785 0.8787 +3545.000000 0.8788 0.8790 0.8791 0.8793 0.8795 +3550.000000 0.8797 0.8798 0.8800 0.8802 0.8804 +3555.000000 0.8805 0.8807 0.8808 0.8810 0.8812 +3560.000000 0.8814 0.8815 0.8817 0.8818 0.8821 +3565.000000 0.8821 0.8824 0.8825 0.8827 0.8828 +3570.000000 0.8831 0.8832 0.8834 0.8834 0.8835 +3575.000000 0.8835 0.8836 0.8836 0.8837 0.8837 +3580.000000 0.8837 0.8837 0.8838 0.8838 0.8839 +3585.000000 0.8839 0.8840 0.8840 0.8840 0.8840 +3590.000000 0.8841 0.8841 0.8842 0.8842 0.8843 +3595.000000 0.8843 0.8843 0.8842 0.8842 0.8842 +3600.000000 0.8842 0.8841 0.8841 0.8840 0.8840 +3605.000000 0.8840 0.8840 0.8839 0.8839 0.8838 +3610.000000 0.8838 0.8838 0.8838 0.8837 0.8837 +3615.000000 0.8836 0.8836 0.8838 0.8840 0.8842 +3620.000000 0.8844 0.8846 0.8848 0.8850 0.8852 +3625.000000 0.8854 0.8856 0.8858 0.8858 0.8859 +3630.000000 0.8858 0.8858 0.8858 0.8857 0.8857 +3635.000000 0.8854 0.8852 0.8844 0.8836 0.8831 +3640.000000 0.8827 0.8828 0.8830 0.8832 0.8834 +3645.000000 0.8835 0.8835 0.8835 0.8834 0.8832 +3650.000000 0.8830 0.8828 0.8825 0.8824 0.8821 +3655.000000 0.8818 0.8815 0.8811 0.8808 0.8804 +3660.000000 0.8801 0.8797 0.8794 0.8791 0.8788 +3665.000000 0.8786 0.8784 0.8782 0.8781 0.8778 +3670.000000 0.8778 0.8775 0.8775 0.8773 0.8771 +3675.000000 0.8770 0.8768 0.8773 0.8778 0.8782 +3680.000000 0.8787 0.8791 0.8796 0.8800 0.8805 +3685.000000 0.8810 0.8816 0.8821 0.8828 0.8836 +3690.000000 0.8843 0.8849 0.8856 0.8861 0.8867 +3695.000000 0.8868 0.8871 0.8873 0.8875 0.8877 +3700.000000 0.8878 0.8881 0.8881 0.8881 0.8880 +3705.000000 0.8878 0.8877 0.8875 0.8874 0.8873 +3710.000000 0.8871 0.8870 0.8868 0.8867 0.8866 +3715.000000 0.8864 0.8863 0.8862 0.8861 0.8859 +3720.000000 0.8857 0.8855 0.8853 0.8851 0.8849 +3725.000000 0.8846 0.8844 0.8842 0.8840 0.8838 +3730.000000 0.8836 0.8834 0.8832 0.8830 0.8828 +3735.000000 0.8825 0.8824 0.8821 0.8820 0.8818 +3740.000000 0.8816 0.8813 0.8811 0.8808 0.8806 +3745.000000 0.8803 0.8801 0.8798 0.8796 0.8793 +3750.000000 0.8791 0.8788 0.8786 0.8783 0.8781 +3755.000000 0.8778 0.8775 0.8774 0.8771 0.8768 +3760.000000 0.8767 0.8765 0.8763 0.8761 0.8759 +3765.000000 0.8757 0.8755 0.8753 0.8751 0.8749 +3770.000000 0.8747 0.8745 0.8743 0.8741 0.8740 +3775.000000 0.8738 0.8737 0.8735 0.8734 0.8732 +3780.000000 0.8731 0.8730 0.8728 0.8727 0.8725 +3785.000000 0.8724 0.8721 0.8720 0.8718 0.8716 +3790.000000 0.8714 0.8711 0.8709 0.8707 0.8705 +##3795.000000 0.8703 0.8701 0.8700 0.8699 +## ignore the final data line, since it only has 4 transmittances +##END= diff --git a/lessons/files/landing.md b/lessons/files/landing.md new file mode 100644 index 0000000..71eab13 --- /dev/null +++ b/lessons/files/landing.md @@ -0,0 +1,191 @@ +# Files + +## Learning outcomes + +* Read the contents of a text file. +* Write new text files. + +## Prerequisites + +- [First steps](/first_steps/landing.md) +- [Variables](/variables/landing.md) +- [Control flow](/control_flow/landing.md) + +## Reading files +Python has functionality to read any kind of computer file. However, making sense of a text, image, or sound file represents three very different tasks. In this lesson, we will focus on text files, since their manipulation is so common in science. + +There are many different file opening methods in Python, which you may encounter especially in older programmes. Here, we will only focus on the `with open()` method, which has been recommended since Python 3. + +Let's try it with an example. Download this text file ([molecule_names.txt](molecule_names.txt)) and rename it as `molecule_names.txt`. Then, copy the following example and place both the Python script containing the example (ending in `.py`) and `molecule_names.txt` in the same folder. + +```Python +with open("molecule_names.txt") as file_in: + lines_in_file = file_in.readlines() + +print(lines_in_file) +``` + +- `with open("molecule_names.txt")` indicates that we are going to read a file called `molecule_names.txt`. This name can be replaced by any other file, but it needs to be in the same folder as your Python script to run. This restriction can be avoided by replacing the file name by a computer path indicating exactly where the file is on your computer. +- `as file_in:` assigns our file to a variable in Python: `file_in`. This variable is of a new data type called `TextIOWrapper`, which we can loosely understand as referring to the opened file. If we want to read from the file or write to it from now on, we can refer to the file as `file_in` rather than by its name (which remains just a string). +- `lines_in_file = file_in.readlines()` this is a specific way of reading text from a file. The function `file_in.readlines()` returns a list of strings, one per line of the file. However we decide to manipulate `file_in`, it needs to be done within this indentation. When the indentation ends, Python closes the file. Even if this closing is implicit, it's important to operate so that a file isn't being modified by Python and another program at the same time, yielding two conflicting versions of the file. + +This final line allows us to manipulate all the information from the file, however when manipulating very large data sets, we may not want to keep all of the contents of the file in Python memory. To access files only line by line, a less intuitive but more general syntax exists. Here, we iterate over the file variable using a `for` loop, which yields each line as an individual string: + +```Python +with open("molecule_names.txt") as file_in: + for line in file_in: + print(line) + +``` + +Try adding more molecules to `molecule_names.txt` and ensure that they are printed by the code above. + +```{admonition} Task +The following file [acetone.jdx](acetone.jdx) (data from @Linstrom1997-dp) contains the IR spectrum of acetone. + +Save every line of the file as a string and append it to a list, ignoring any line that starts with `#`. Then, print the first and final lines that you saved. + +``` + +
Solution +Experimental text files often start with information about the instrument used to record the data (so called **metadata**). In this file, those lines all start with `#`. + +```Python +data_lines = [] + +with open("acetone.jdx") as acetone_file: + # loop over every line + for line in acetone_file: + # check that the line doesn't start with # + if line[0] != "#": + data_lines.append(line) + +print(data_lines[0]) +print(data_lines[1]) +``` +Usually, it takes some effort to extract exactly the data that we want from a file. Here, we wanted to remove the metadata, so we added a condition based on the `#` character. This operation is prone to error, so it's good to operate a sanity check by printing the first and final line, ensuring that we didn't accidentally remove a line we cared about. +
+ +````{admonition} Task +The data in `acetone.jdx` are organised as such: +``` +wavenumber transmittance_1 transmittance_2 transmittance_3 transmittance_4 transmittance_5 +wavenumber transmittance_1 transmittance_2 transmittance_3 transmittance_4 transmittance_5 +... +``` +where the wavenumber is in inverse centimetres and the five transmittance values are dimensionless and repeat measurements at the same wavenumber. + +Generate two lists of floats: +- `wavenumbers` should contain all the wavenumbers in inverse centimetres. +- `transmittances` should contain the average of the five transmittances for each wavenumber. + +Then, show the results with this block of code: + +```Python +import matplotlib.pyplot as plt +plt.plot(wavenumbers, transmittances) +plt.show() +``` + +Hint: to separate a string into a list of strings based on the position of the whitespaces, use `list_of_substrings = example_string.split()`. +```` + +
Solution +This task has many possible solutions. In any case, some `for` loops will be required and the numbers read in a strings should be converted to floats. + +```Python +wavenumbers = [] +transmittances = [] +with open("acetone.jdx") as acetone_file: + # loop over every line + for line in acetone_file: + # check that the line doesn't start with # + if line[0] != "#": + # separate the line into substrings + split_line = line.split() + # the first number is a wavenumber + wavenumbers.append(float(split_line[0])) + # average all the other numbers + current_transmittance = 0 + for number in split_line[1:]: + current_transmittance = current_transmittance + float(number) + # find the average of five measurements + current_transmittance = current_transmittance / 5 + transmittances.append(current_transmittance) + +# plot +import matplotlib.pyplot as plt +plt.plot(wavenumbers, transmittances) +plt.show() +``` +
+ +## Writing files +The syntax for writing files is very similar to the one for opening them, but you should exercise extra caution: +- Writing a Python file will overwrite any pre-existing file with the same name and location. +- If you try to overwrite a file that is already open by a different program, the results may be unexpected (for example, on Windows, Python will return an error). + +Here is the syntax: +```Python +with open("new_molecule_names.txt","w") as file_in: + file_in.write("paracetamol\n") + file_in.write("butadiene") + +``` +- `open("new_molecule_names.txt","w")` includes a second argument for the `open()` function: `"w"`. This stands for "writing", and indicates that a new file should be created with the desired name. +- `file_in.write("paracetamol\n")` shows how the `file_in.write()` command works. Any string that is given as an argument is added to the file. Here, the `\n` translates into a new line in the resulting file. + +Check that `new_molecule_names.txt` was indeed created and contains what you expect. + +````{admonition} Task +Let's say you want to share the results of your acetone analysis as a spreadsheet. Write a Python program which exports the results as a file called `acetone_ir.csv`. The first line should read `wavenumber,transmittance` and every following line should contain the a wavenumber value followed by the averaged transmittance at that wavenumber. + +For example, the beginning of the file should read: +``` +wavenumber,transmittance +450.0,0.9294399999999999 +... +``` +Open the final result in a spreadsheet editor, like Excel. +```` + +
Solution +We will start identically to before. + +```Python +wavenumbers = [] +transmittances = [] +with open("acetone.jdx") as acetone_file: + # loop over every line + for line in acetone_file: + # check that the line doesn't start with # + if line[0] != "#": + # separate the line into substrings + split_line = line.split() + # the first number is a wavenumber + wavenumbers.append(float(split_line[0])) + # average all the other numbers + current_transmittance = 0 + for number in split_line[1:]: + current_transmittance = current_transmittance + float(number) + # find the average of five measurements + current_transmittance = current_transmittance / 5 + transmittances.append(current_transmittance) + +with open("acetone_ir.csv","w") as file_in: + # write the column headers + file_in.write("wavenumber,transmittance\n") + for wavenumber, transmittance in zip(wavenumbers, transmittances): + file_in.write(f"{wavenumber},{transmittance}\n") + +``` +This solution is slightly computationally inefficient because we are looping through every line of the input file, and then looping over each result again to write out the result. A less legible but more efficient solution would be to nest both `with open()` blocks, so that as each line is read in the input, a new line is immediately written to the output. +
+ +## Summary +- Before reading a file in Python, make sure it is in the same directory as your code (or has a valid filepath). +- Open a file using `with open("file.txt") as file_in:`. +- Before writing a file, ensure that it isn't going to overwrite something important. +- Close any file likely to be overwritten. +- Use the syntax `with open("file.txt", "w") as file_in:` and then `file_in.write()` to write to the file. +- `\n` renders as a new line in the file. \ No newline at end of file diff --git a/lessons/files/molecule_names.txt b/lessons/files/molecule_names.txt new file mode 100644 index 0000000..e2938ed --- /dev/null +++ b/lessons/files/molecule_names.txt @@ -0,0 +1,5 @@ +water +oxygen +carbon dioxide +ammonia +methane \ No newline at end of file diff --git a/lessons/first_steps/benzene_uv-vis_nm.csv b/lessons/first_steps/benzene_uv-vis_nm.csv new file mode 100644 index 0000000..86f1343 --- /dev/null +++ b/lessons/first_steps/benzene_uv-vis_nm.csv @@ -0,0 +1,318 @@ +Wavelength (nm),Absorbance +162.4180,3.703814 +162.5644,3.710070 +162.7108,3.716085 +162.8571,3.721979 +162.8571,3.721979 +163.3675,3.761272 +163.8777,3.800517 +164.3880,3.839657 +164.8982,3.878643 +164.8982,3.878643 +165.8329,3.955732 +166.3493,3.999784 +166.6163,4.023152 +166.8029,4.038185 +166.8029,4.038185 +166.8529,4.046731 +166.9010,4.055036 +166.9454,4.063223 +166.9454,4.063223 +167.0161,4.065724 +167.0832,4.067988 +167.1484,4.070130 +167.1484,4.070130 +167.9828,4.139168 +168.5913,4.189670 +169.0232,4.225873 +169.3280,4.252017 +169.5551,4.272341 +169.7539,4.291084 +169.9739,4.312489 +169.9739,4.312489 +170.0552,4.315669 +170.1365,4.318728 +170.2177,4.321546 +170.2177,4.321546 +170.8198,4.369550 +171.0924,4.392830 +171.2689,4.411344 +171.2689,4.411344 +171.3504,4.415071 +171.4317,4.418678 +171.5130,4.422043 +171.5130,4.422043 +172.4892,4.496568 +173.2492,4.554029 +173.8178,4.596693 +174.2200,4.626816 +174.4807,4.646669 +174.6248,4.658509 +174.6770,4.664602 +174.6770,4.664602 +175.0359,4.683943 +175.3947,4.703281 +175.7535,4.722622 +175.7535,4.722622 +175.7702,4.726439 +175.7851,4.730256 +175.7963,4.734076 +175.7963,4.734076 +175.9471,4.740896 +176.1021,4.750874 +176.3019,4.760931 +176.3019,4.760931 +176.5188,4.775550 +176.6253,4.784808 +176.7127,4.796639 +176.7127,4.796639 +176.7830,4.797500 +176.8497,4.798122 +176.9146,4.798625 +176.9146,4.798625 +176.9614,4.802409 +177.0046,4.806197 +177.0460,4.809986 +177.0460,4.809986 +177.3546,4.820579 +177.6096,4.832078 +177.8264,4.840938 +177.8264,4.840938 +178.0979,4.840661 +178.3659,4.840388 +178.6320,4.840117 +178.6320,4.840117 +179.0084,4.832051 +179.2365,4.825471 +179.4574,4.819024 +179.4574,4.819024 +179.5364,4.811847 +179.6154,4.804792 +179.6945,4.797982 +179.6945,4.797982 +179.8755,4.791653 +180.0006,4.784288 +180.1175,4.779486 +180.1175,4.779486 +180.2588,4.759918 +180.3364,4.751608 +180.4166,4.747432 +180.4166,4.747432 +180.5188,4.723809 +180.6950,4.694395 +180.9278,4.653853 +180.9278,4.653853 +181.0161,4.643147 +181.1318,4.620047 +181.3528,4.566971 +181.7566,4.466344 +181.7566,4.466344 +181.8788,4.431490 +181.9939,4.399242 +182.1055,4.368482 +182.2169,4.338087 +182.3317,4.306934 +182.4535,4.273906 +182.5857,4.237877 +182.7317,4.197731 +182.8953,4.152342 +183.0797,4.100592 +183.2886,4.041359 +183.5253,3.973523 +183.5253,3.973523 +183.7039,3.911889 +183.8025,3.885249 +183.9056,3.870771 +183.9056,3.870771 +183.9287,3.854992 +183.9613,3.838915 +184.0198,3.817279 +184.1204,3.784819 +184.2795,3.736268 +184.5134,3.666363 +184.8383,3.569844 +184.8383,3.569844 +185.2089,3.483038 +185.4083,3.439833 +185.6073,3.403196 +185.6073,3.403196 +185.6863,3.397096 +185.7634,3.390996 +185.8370,3.384900 +185.8370,3.384900 +185.8711,3.367915 +185.9017,3.351056 +185.9306,3.334441 +185.9306,3.334441 +186.1138,3.318076 +186.3202,3.292929 +186.4170,3.274828 +186.4170,3.274828 +186.5910,3.260033 +186.7651,3.245481 +186.9392,3.231052 +186.9392,3.231052 +187.0429,3.227823 +187.1449,3.224840 +187.2434,3.221983 +187.2434,3.221983 +187.3644,3.222791 +187.4854,3.223357 +187.6064,3.223801 +187.6064,3.223801 +187.6315,3.229230 +187.6547,3.234538 +187.6744,3.239606 +187.6744,3.239606 +188.0930,3.248466 +188.5080,3.257207 +188.9211,3.265708 +188.9211,3.265708 +189.1225,3.265503 +189.3239,3.265297 +189.5253,3.265092 +189.5253,3.265092 +189.7987,3.261223 +189.9878,3.256347 +190.2544,3.246285 +190.2544,3.246285 +190.4494,3.223865 +190.7998,3.191676 +191.0429,3.167748 +191.0429,3.167748 +191.1689,3.165432 +191.2914,3.163118 +191.4120,3.160805 +191.4120,3.160805 +191.5070,3.167641 +191.5608,3.175250 +191.6200,3.190153 +191.6200,3.190153 +191.7009,3.193334 +191.7801,3.196395 +191.8557,3.199219 +191.8557,3.199219 +191.9391,3.209797 +192.2117,3.233077 +192.9069,3.289016 +192.9069,3.289016 +193.0332,3.287812 +193.1559,3.286734 +193.2769,3.285902 +193.2769,3.285902 +193.5853,3.260569 +193.8919,3.235481 +194.1950,3.210520 +194.1950,3.210520 +194.3078,3.210405 +194.4206,3.210290 +194.5334,3.210175 +194.5334,3.210175 +194.7072,3.226804 +194.9086,3.247177 +195.0761,3.259436 +195.0761,3.259436 +195.2068,3.278440 +195.3339,3.297327 +195.4592,3.315973 +195.4592,3.315973 +195.5163,3.319037 +195.5734,3.321859 +195.6304,3.324557 +195.6304,3.324557 +195.6780,3.332174 +195.7220,3.339793 +195.7643,3.347413 +195.7643,3.347413 +195.9679,3.351826 +196.1083,3.353388 +196.3056,3.353431 +196.3056,3.353431 +196.4168,3.349138 +196.5611,3.340194 +196.8620,3.318925 +196.8620,3.318925 +197.0943,3.311123 +197.3010,3.301406 +197.6595,3.281436 +197.6595,3.281436 +197.8570,3.276692 +198.0050,3.275407 +198.1883,3.267759 +198.2306,3.276475 +198.2306,3.276475 +198.3246,3.265978 +198.4481,3.287038 +198.4591,3.264199 +198.5901,3.262423 +198.6619,3.297363 +198.8740,3.307568 +198.8740,3.307568 +198.9669,3.317590 +199.1427,3.329473 +199.3494,3.343760 +199.3494,3.343760 +199.5507,3.344486 +199.7502,3.344972 +199.9460,3.345341 +199.9460,3.345341 +200.0499,3.342660 +200.1520,3.340224 +200.2506,3.337915 +200.2506,3.337915 +200.6948,3.310152 +200.8738,3.297623 +200.9410,3.289587 +200.9410,3.289587 +201.4054,3.262697 +201.8761,3.231664 +202.1656,3.215535 +202.1656,3.215535 +202.4388,3.222920 +202.7084,3.230307 +202.9763,3.237700 +202.9763,3.237700 +203.0643,3.235034 +203.1524,3.232613 +203.2406,3.230314 +203.2406,3.230314 +203.5911,3.191820 +203.7888,3.166621 +203.9244,3.152434 +203.9244,3.152434 +204.0763,3.121096 +204.2246,3.089886 +204.3712,3.058920 +204.3712,3.058920 +204.4397,3.051896 +204.5048,3.045118 +204.5681,3.038466 +204.5681,3.038466 +204.5794,3.027525 +204.5871,3.016712 +204.5932,3.006143 +204.5932,3.006143 +204.7106,2.978772 +204.8420,2.942374 +205.0029,2.896198 +205.2090,2.839492 +205.4761,2.771503 +205.4761,2.771503 +205.6024,2.729293 +205.7280,2.687084 +205.8531,2.644876 +205.9777,2.602666 +206.1019,2.560458 +206.2258,2.518251 +206.3496,2.476044 +206.4733,2.433835 +206.4733,2.433835 +206.5099,2.427610 +206.5463,2.411584 +206.5993,2.373839 +206.6853,2.302454 +206.8213,2.185507 +206.8213,2.185507 +206.8692,2.179398 +206.9105,2.167576 +206.9805,2.139911 diff --git a/lessons/first_steps/example.md b/lessons/first_steps/example.md new file mode 100644 index 0000000..e5bcb9c --- /dev/null +++ b/lessons/first_steps/example.md @@ -0,0 +1,302 @@ +# Example + +In this lesson, we will illustrate the capabilities of Python by running and +editing pre-existing code. + +This program: +1. Opens a `.csv` file containing UV-Vis absorption data +2. Converts its wavelength units to energy units +3. Finds all peaks in the data above a threshold +4. Plots the spectrum and peaks to a scientific standard +5. Saves the figure as a `.pdf` + +## Preparing your folder + +The easiest way to allow Python programs to interact with files is to store the +source code in the same folder as the file. In this case, we need our `.py` file +and `.csv` files in the same place. + +```{admonition} Task +Make a new folder for this lesson. Download this file: [benzene_uv-vis_nm.csv](benzene_uv-vis_nm.csv) (data from @RomandVodar1951). Save it in the folder, ensure the file is named `benzene_uv-vis_nm.csv` and open it in a spreadsheet editor (e.g. Excel). + +Also open the file in Spyder and compare it in both programs. +``` + +```{tip} +Comma Separated Value (`.csv`) files are often opened as spreadsheets, which +disguises the fact that they are plain text files which can be opened in Spyder, +Notepad, TextEdit, or any other such editor. Fragments of text represent values, +where lines of text correspond to rows on a spreadsheet and commas mark the +beginning of a new column. + +Formatted text, or binary files, carry more information than only textual, like +typeface, images, or computer programs. This added complexity makes them harder +to use in programming. + +If you are preparing a file to be read by Python, prefer plain text files and +avoid formatted ones, like `.docx` or `.xlsx`. +``` + +## Syntax + +What now follows is a program which reads all the lines of this file which start +with a number (allowing us to skip the header). The data is stored by the +program and the last x and y data points are printed out as a health check. + +```Python +""" +UV spectrum analyser + +Input a spectrum in nm units and csv format. + +""" + +import matplotlib.pyplot as plt + +# parse csv data +file_name = "benzene_uv-vis_nm.csv" + +wavelengths = [] +absorbances = [] + +with open(file_name) as spec_file: + for line in spec_file: + # only conserve lines that start with a number + # to skip header + if line[0].isdigit(): + split_line = line.split(",") + wavelengths.append(float(split_line[0])) + absorbances.append(float(split_line[1])) + +print(wavelengths[-1],absorbances[-1]) +``` + +```{admonition} Task +Paste the code above into Spyder, save it in your working folder, and run it. Check that the output matches the +bottom line of your csv file. +``` + +Let's look at a few features of how Python is written, using this as an example. + +- **Top to bottom**: Python code is made up of commands for the computer to + follow. By default, they are ordered from top to bottom (the first line is +executed first, and so on). There are ways to override this rule for our +benefit, for example repeating a same line of code hundreds of times without needing to +write it repeatedly. + +- **Indentation:** The space between the left of the screen and the beginning of + Python code is called an *indent*. In Python, the indentation has a precise +meaning for the operation of the code, so it can't be changed freely to make the +program look neater. Generally, indentation is used to modify the top-to-bottom +operation of Python. + +- **Colour:** Code editors highlight words using different colours to indicate + their role in the Python language. It's as if in English, one colour was +reserved for verbs and another for nouns. Some words are invented by the +programmer, (like `file_name_`), but others are chosen from pre-existing words +with meaning (like `import` or `open`). Syntax highlighting allows you to notice +when you are choosing a word which is already reserved in Python. + +- **Comments:** Programs can be hard to understand, even by experts. Therefore + programmers leave explanatory text to help the reader understand what is going +on. These are called *comments*. Comments can be written by preceding them with +a hash symbol (`#`) or by encasing multiple lines by two sets of triple quotes +(`"""`). + +- **Case:** Python is *case sensitive*, which means that capital and lower case + letters are not interchangeable. Therefore, while the `print()` function is +reserved and defined in Python, `Print()` is not. + +```{admonition} Task +Add a comment to the code and run it to check that it still works. Change the +capitalisation of any non-comment word, and run the code to check that you get +an error. Then return the code to its pristine state. +``` + +## Debugging code +Let's complete our code. + + +````{admonition} Task +Under your first bit of code, paste the block below, run your program, and press the "Plots" tab above the +output pane in Spyder to see the result. + +```Python +# covert nm to eV +conversion_factor = 1239.84 +energies = [] + +for wavelength in wavelengths: + energies.append(conversion_factor/wavelength) + +# find peaks +threshold = 3.0 +peak_energies = [] +peak_absorbances = [] + +# loop over each point except first and last +for i in range(len(absorbances)-4): + # find peaks based on adjacent values + if (absorbances[i+1] < absorbances[i+2]) and (absorbances[i+3] < absorbances[i+2]): + # apply threshold + if absorbances[i+2] > threshold: + peak_absorbances.append(absorbances[i+2]) + peak_energies.append(energies[i+2]) + +# plot results +fig, ax = plt.subplots() +ax.plot(energies,absorbances,label="Benzene absorption",zorder=1) +ax.scatter(peak_energies,peak_absorbances,color='orange',label="Peaks",zorder=2) +ax.hlines(threshold,energies[0],energies[-1],linestyle='--',color='orange',label="Threshold") +ax.set_xlabel("Energy / eV") +ax.set_ylabel("Absorbance") +ax.legend() +plt.show() +``` + +Using the comments, try to understand what each section of the code +accomplishes. + +```` + +You should see a plot on the top right of the window. The spectrum looks fine +but our peak detection seems to have failed. Our strategy was to look at each +absorbance value and check that it is strictly higher than the value before and +after. + +```{admonition} Task +Investigate the `.csv` data and work out why our peak peaking strategy failed. +``` + +
Solution +Due to the limited significant figures, the absorbance values at smooth peaks +are repeated in pairs, which means that neither value is strictly higher than +its neighbours. + +Our solution below will compare candidate peaks with next nearest neighbours +instead. +
+ +Let's fix our code with a better peak detection strategy. + +````{admonition} Task +Replace this line: +```python + if (absorbances[i+1] < absorbances[i+2]) and (absorbances[i+3] < absorbances[i+2]): +``` +with the following: +```Python + if (absorbances[i] < absorbances[i+2]) and (absorbances[i+4] < absorbances[i+1]): +``` +Taking care to include the leading spaces before `if`. + +Run your code and check that more correct peaks are detected. +```` +Now that our code works as intended, let's take control of it. + +````{admonition} Task +Change the peak detection threshold so that you are only left with a single +detected peak. +```` + +
Solution + +The line to change reads: + +```python + +threshold = 3.0 + +``` + +Raise the value to something like: + +```python + +threshold = 3.7 + +``` + +
+ +## Extra functionality +We've demonstrated how to use Python in basic data processing. You can already +take this code and modify it to suit the uses of your own data. + +Let's demonstrate some last tricks that are possible in Python. + +````{admonition} Task + +Paste the following line at the bottom of your script and run it: + +```python + +plt.savefig("spectrum.pdf") + +``` + +Now search your working folder for a file called `spectrum.pdf` and open it. Try +changing the `.pdf` extension to other file types to see which ones work. + +```` + +Finally, let's use a more complicated piece of code. + +````{admonition} Task +Paste the following code at the bottom of your script and run it: + +```python +import plotly.graph_objects as go + +fig = go.Figure() + +# plot line +fig.add_trace(go.Scatter( + x=energies, + y=absorbances, + mode='lines', + name='Benzene absorption' +)) + +# plot peaks +fig.add_trace(go.Scatter( + x=peak_energies, + y=peak_absorbances, + mode='markers', + marker=dict(color='orange'), + name='Peaks' +)) + +# plot threshold +fig.add_shape( + type='line', + x0=energies[0], + x1=energies[-1], + y0=threshold, + y1=threshold, + line=dict(color='orange', dash='dash'), +) + +# add labels +fig.update_layout(xaxis_title="Energy / eV", + yaxis_title="Absorbance",showlegend=True) + +fig.show(renderer="browser") +``` +Play around with this interactive visualisation of your data. You can even save +it as `.html` and put it on your own webpage! + +```` + +## Summary + +- Python can interact with files, analyse data, and plot it. +- It is executed top-to-bottom. +- Indentation is meaningful and can break the rule above. +- Syntax highlighting can help you read code. +- Comments are written with `#` or `"""`. +- Python is case-sensitive. + +The next lessons will return to basics and teach you the fundamentals of Python. +By the end, you should be able to understand everything shown in this lesson's +example. diff --git a/lessons/first_steps/landing.md b/lessons/first_steps/landing.md new file mode 100644 index 0000000..736cefd --- /dev/null +++ b/lessons/first_steps/landing.md @@ -0,0 +1,3 @@ +# First steps + +This section teaches you how to run your first Python program. diff --git a/lessons/first_steps/write_run_python.md b/lessons/first_steps/write_run_python.md new file mode 100755 index 0000000..614b21c --- /dev/null +++ b/lessons/first_steps/write_run_python.md @@ -0,0 +1,82 @@ +# Installing + +## What is a Python program? + +Python programs are sets of instructions that a computer can follow, written in a programming language called *Python*. + +The Python programming language can be written on several file formats. The most common one is called a *Python program file*. This is a single plain text file ending with `.py`. You may also see them referred to as *scripts* or *source code*. Once a Python program file is written, the user can ask the computer to follow the instructions within. This is called *running* or *executing* the program. + +To run a Python program, Python itself needs to be installed on your computer, +enabling it to understand your instructions. + +You can write Python programs in any plain text editor (e.g. Notepad or TextEdit), but it is helpful to use an editor that can write and run your code in one same place. These are called *code editors*, or if they have more features, they are called an *Integrated Development Environment* (IDE). + +This lesson teaches you how to install *Python* and an IDE called *Spyder*. + +## Installation + +Miniforge is a package which includes Python and `conda`. `conda` will allow us to +download an up-to-date version of Spyder and other Python-related software. + +1. Go to the [Miniforge website](https://conda-forge.org/download/) and download the installer +corresponding to your operating system. +2. Run the installer and follow the default instructions. +3. Search for "Miniforge Prompt" in your programs and open it. (On MacOS, + open a Terminal instead) +4. Paste `conda create -c conda-forge -n spyder-env spyder numpy scipy pandas + matplotlib sympy cython plotly` in the prompt and press enter. + +Step 4 will take enough time to make a cup of tea. + +## Testing your installation + +To make sure that everything is in order, we will run our first Python program. + +### Open Spyder + +Search your programs for *Spyder (spyder-env)* (maybe with a version number) and open it. It could take a minute. This will open window similar to this: + +![Window titled "Spyder" separated into three panes and with a top ribbon with many options. There are three labels: A, B, and C, which respectively point to the large pane on the left, the play button on the top ribbon, and the bottom-right pane.](images/spyder_clean.png) + +You may first see a pop-up suggesting to update Spyder. You can safely close it. + +### Write a Python program +The left-hand pane is where you can write your program. **On line 8, paste the following text**: + +```Python +print("Hello, world!") +``` + +It should look like this: + +![Block of code with the line print("Hello, world!") written at the bottom.](images/hello_world.png) + +This one-line program tells the computer to repeat the words "Hello, world!" to us in writing. + +Next, **save the program by pressing the "Save" button in the top ribbon** (Shortcut: Ctrl + S): + +![Top ribbon with the save button circled in red.](images/save.png) + +### Run a Python program +To run the program, **press the "Play" button in the top ribbon** (Shortcut: F5): + +![Top ribbon with the play button circled in red.](images/run.png) + +Anything that the computer writes as a result of the program is called an *output*. Read your output in the bottom-right pane: + +![Pane of text showing the words "Hello, world!" circled in red.](images/output.png) + +## Advice + +You should now be in a position to write Python programs, or open pre-existing ones using File-> Open (Shortcut: Ctrl+O) on Spyder. There are many other Python code editors that work very similarly, such as *PyCharm*. + +Some Python code does not come in Python program files. The most popular alternative is the Jupyter Notebook, which Spyder is unable to open. + +Some complex programming projects might involve multiple `.py` files which make reference to each other. In such cases, you may need those several files saved in the same folder for the program to run. + +It is also possible to run Python programs without opening their source code, but the way to do this depends heavily on the kind of program it is and the computer it is running on. + +## Summary +- Python code is saved in `.py` files. +- You can write it and execute it in a code editor. +- Python needs to be installed on a computer before running Python programs. diff --git a/lessons/lessons_intro.md b/lessons/lessons_intro.md new file mode 100644 index 0000000..ce6d4b1 --- /dev/null +++ b/lessons/lessons_intro.md @@ -0,0 +1,15 @@ +# Python Lessons + +Welcome! This set of lessons is an introduction to the Python programming +language. + +By the end of the lessons, you should be able to do the following using Python: +- Visualise data in high-quality plots +- Read and write large amounts of files according to your instructions +- Analyse numerical and textual data in a reproducible workflow +- Use pre-existing Python programs, understand them, and modify them + +The examples all come from the realm of Chemistry but should be approachable for +anyone with a background in a natural science. + +We hope you enjoy! diff --git a/lessons/variables/data_types.md b/lessons/variables/data_types.md new file mode 100644 index 0000000..634c028 --- /dev/null +++ b/lessons/variables/data_types.md @@ -0,0 +1,258 @@ +# Data types + +## Learning Outcomes + +* Understand how to print basic outputs in Python. +* Understand how to identify and verify the type of a variable. + +## Prerequisites + +* [First steps](/first_steps/landing.md) + +## What is a variable? + +A variable is a place where some information can be held in the code and can be +used in many different ways within a programme. You can create a variable like +this: + +```python +atomic_number = 2 +``` + +where the word on the left of the `=` sign is the *name* of the variable and +whatever is on the right is its *value*. + +## Print function + +To reveal the value stored in a variable, you can use the `print()` function. +For example: +```python +atomic_number = 2 +print(atomic_number) +``` + +```{admonition} Task +Change the value of `atomic_number` to 3 and print the new value. +``` + +
Solution +Change the code to: + +```python +atomic_number = 3 +print(atomic_number) +``` +
+ +## Naming of variables + +There are few rules you must follow when naming a variable. + +### Variable name requirements + +* Variables can only start with a letter or underscore (\_) character and may + not start with a number. +* Can only include upper and lowercase letters, numbers and the underscore + character (A-z, 0-9, and _ ). +* Names must not be a [Python keyword](https://docs.python.org/3/reference/lexical_analysis.html#keywords). + +You do not need to memorise all Python keywords. A good code editor will +highlight reserved keywords in a different colour to alert you. + +### Good variable naming + +Choosing the right variable name will allow your code to be easier to understand +for you and future programmers interacting with your code. Good names increase +clarity, therefore they should be: + +#### Descriptive +The name gives a hint about what the value means. + +| Bad example | Good example | +|---------------|--------------------| +| `number = 12` | `atomic_mass = 12` | + +#### Short +The name is brief without compromising clarity. + +| Bad example | Good example | +|--------------------------------------------|-----------------------| +| `molecular_mass_of_protium___oxide = 18.015` | `water_mass = 18.015` | + +Note that if your programme distinguishes between different kinds of masses or +between light and heavy water, the former choice could be the correct one. + +#### Consistent +The name follows a convention to avoid multiple spellings of one same thing. The +preferred convention for variable names in Python is called `snake_case`, where +all letters are lower-case and words can be separated by underscore characters +(`_`). + +| Bad example | Good example | +|----------------------------|-----------------------------| +| `roomTemperature = 298.15` | `room_temperature = 298.15` | + +Sometimes, descriptiveness, shortness, and consistency come into conflict, and +it is up to you to decide which one should win out for the best clarity. As an +exercise, think of a good variable name for the molecular mass of the last +molecule you synthesised. For example: + +```python +CuSO4_mass = 132.16 +``` + +```{admonition} Task + +Can you tell what naming rule is broken in the variable name above? + +``` + +
Solution + +Following `snake_case` conventions, all the letters should be lowercase, so the +variable should be called `cuso4_mass`. However, capitalisation is meaningful in +Chemistry, and we would like to distinguish between copper (Cu) and carbon and +uranium (CU). + +In our context, it is therefore wise to break the `snake_case` convention in +favour of the Chemistry convention. + +
+ + +## Types + +Variables are classified in terms of their *type*. This is an indicator of the +kind of value stored inside, such as a number or a word. + + + +We can check the type of the variable `atomic_number` like this: + +```python +atomic_number = 2 +print(type(atomic_number)) +``` + +This code prints out the result: `` The important part of this line is the word `int`. As we will see next, this stands for *integer*, which is the type of `1`. + +Here is a summary of the most common variable types: + +| Name | Abbreviation | Example | Explanation | +|---------|--------------|----------|-------------------------------| +| Integer | `int` | `3` | A whole number | +| Float | `float` | `3.14` | A number with a decimal point | +| Boolean | `bool` | `True` | Either `True` or `False` | +| String | `str` | `"acid"` | Any kind of text | + +What follows is an explanation for each one. For each type, there is a code snippet which shows how the variable is assigned, the variable is printed, and the type of variable is printed. + +```{admonition} Task +For each of the following data types, run the code block in Spyder, and then modify the value of the variable to a new value of your choice to ensure that it remains of the type you expect. +``` + +### Numbers +#### Integer + +An integer (`int`) is any whole number. Integers can also be negative. + +```python +ionic_charge = -2 +print(ionic_charge) +print(type(ionic_charge)) +``` + +#### Float + +A float (`float`) is any number where you have a decimal place. For very big or very small numbers, you can use scientific notation to write floats. For example, for Avogadro's number, you can write `6.023e23`. + +```python +nitrogen_mass = 14.0067 +print(nitrogen_mass) +print(type(nitrogen_mass)) + +electron_charge = 1.602e-19 +print(electron_charge) +print(type(electron_charge)) +``` + +### Boolean + +Boolean (`bool`) can only have the value `True` or `False`. + +```python +boiling = True +print(boiling) +print(type(boiling)) +``` + +### Strings + +A string (`str`) stores a sequence of text characters. They can be used to write +words or sentences. You signify what characters are stored by writing quotation +marks either side of the characters, like `'this'` or `"this"`. + +```python +molecule_name = "acetaldehyde" +print(molecule_name) +print(type(molecule_name)) +``` + +There is another way of writing strings which allows you to combine them with +other variables of any type. We call this an _f-string_. Before the quotation +mark, include the letter `f`, then within the string, you can include other +variables enclosed in curly brackets `{}`. + +```python +atomic_mass = 14.0067 +element_name = "nitrogen" +heavier = True + +result_string = f"The atomic mass of {element_name} is {atomic_mass}.\nHeavier than carbon: {heavier}." +print(result_string) +``` + +The previous f-string used an additional trick. Including `\n` in a string +indicates a line-break. + + +````{admonition} Task +The following piece of code only works correctly if `mass` is defined as a +number: + +```Python +mass = "35" +double_mass = mass*2 +print(f"Two times {mass} kg makes {double_mass} kg.") +``` + +Run this code, find what is wrong with it and fix it. +```` + +
Solution +The number 35 was multiplied incorrectly. This is +because mass was defined as a string, since the number +"32" was written with quotation marks. If you remove the quotation +marks, the result should become correct: + +```Python +mass = 35 +double_mass = mass*2 +print(f"Two times {mass} kg makes {double_mass} kg.") +``` + +In a the next lessons, we will look more closely at how operators (like +multiplication) work on different data types. For the moment, you can conclude +that in order to do maths with a variable, it should be a number. +
+ + + + +## Summary + +- A variable is a named place that contains a value. +- The most common values are a number (`int`, `float`), a word (`str`), or a `True/False` statement (`bool`). +- When naming a variable, make sure that the name is short, descriptive, and consistent. +- To make a string out of several data types, you can use an f-string, like this: `output = f"The charge is {charge}"`. + diff --git a/lessons/variables/landing.md b/lessons/variables/landing.md new file mode 100644 index 0000000..27817a4 --- /dev/null +++ b/lessons/variables/landing.md @@ -0,0 +1,4 @@ +# Variables + +This chapter teaches you how to store data in Python and how to manipulate it +mathematically. diff --git a/lessons/variables/lists.md b/lessons/variables/lists.md new file mode 100644 index 0000000..f5754ab --- /dev/null +++ b/lessons/variables/lists.md @@ -0,0 +1,265 @@ +# Lists and dictionaries +## Learning outcomes + +* Create and modify lists and dictionaries +* Extract information from them + +## Prerequisites + +- [First steps](/first_steps/landing.md) +- [Data types](/variables/data_types.md) + +## List +### Writing lists + +A list (`list`) is a collection of any number of values. To declare a list, write different values in between square brackets `[]` and separated by commas. + +```python +elements = ['H', 'He', 'Li'] +print(elements) +print(type(elements)) +``` + +Lists can contain more lists. A list containing lists (which themselves could contain more lists) is called a _nested list_. To make them more legible, we often write them over several lines. + +```python +# A list of molecules where each molecule is represented by a list of atoms +molecules = [["H","H","O"],["H","H","H","H","C"]] + +# The list can identically be written like this +molecules = [["H","H","O"], # water + ["H","H","H","H","C"]] # methane + +print(molecules) +``` + +````{admonition} Task +Writing lists of lists requires a lot of brackets, which can lead to typos. What follows is a broken list which should contain two lists: the first with the numbers 0.1, 0.2, and 0.3, and the second with 1.0, 2.0, and 3.0. Find the errors in this list and fix them: + +```Python +coordinates = [[0.1, 0.2, 0.3[]1.0, 2.0 3.0]] +print(coordinates) +```` + +
Solution + +You should keep close track of both the commas inside each sublist and in between each sublist: +```Python +coordinates = [[0.1, 0.2, 0.3],[1.0, 2.0, 3.0]] +print(coordinates) +``` +
+ +### Appending +Once created, a list can still be modified. If we want to make a list longer, we can use the `.append()` function, to add elements at the end of the list. Be careful, the syntax for `.append()` is different from what we have seen so far: +```Python +elements = ["H", "He"] +elements.append("Li") +print(elements) +``` +This may be longer than just writing `["H", "He", "Li"]`, but will come in handy when we want to make very long lists. We will be able to ask Python to run the appending line multiple times, instead of manually writing a never-ending list. + +Note how we named the list we wanted to lengthen (`elements`), added a full stop (`.`), called the `append()` function, and gave it, as an argument, the value we wanted to append to our list (`"Li"`). This is a typical syntax for built-in functions which are unique to a data type (technically called *methods*). Here, appending has a meaning for any list, but not for any other data type. + +````{tip} +Another useful method which will come in handy when reading data from files is `.split()`. This is a method for strings which makes a list out of a string based on a given separator which divides the list. As an example, try the following piece of code and check that you understand what role the comma plays: +```Python +molecules = "carbon dioxide,ammonia,oxygen" +print(molecules.split(",")) +``` +```` + +### Length of a list +We sometimes may be called to find out the length of a list. The built-in function `len()` gives us an easy solution: +```Python +molecules = ["carbon dioxide", "ammonia", "oxygen"] +print(len(molecules)) +``` +Try adding molecules and verify that the output changes as you expect. + +## Dictionaries + +A dictionary (`dict`) also contains multiple values, like a list. However, a dictionary always contains entries in the form of pairs. The first part of the pair is called the "key", and represents the known value (like a word in a real dictionary). The second part is the "value" and represents the unknown value (like the definition). To declare a dictionary, write pairs of "keys" and "values" in between curly braces `{}` like this: `{key_1: value_1, key_2: value_2}`. + +```Python +atomic_weights = { + "Hydrogen": 1.008, + "Helium": 4.002602, + "Lithium": 6.941 +} + +print(atomic_weights) +print(type(atomic_weights)) +``` + +```{admonition} Task +The pKa of methanol is 15.3. For ammonia, it's 32.5. Write a dictionary where the names of these molecules are the keys, and the values are their pKas. +``` + + +
Solution + +Here is the correct syntax. Make sure that your colons `:` and commas `,` are in the right places! + +```Python +pKas = { +'methanol' : 15.3, +'ammonia' : 32.5, +} +``` +
+ +````{admonition} Task +Can you work out what information is contained in `data`? +```Python +data = { +'H' : [[1.007825, 99.9885],[2.014102, 0.0115]], +'C' : [[12.0, 98.93],[13.003355, 1.07]], +'N' : [[14.003074, 99.632],[15.000109, 0.368]], +'O' : [[15.994915 , 99.757],[16.999132, 0.038],[17.999160,0.205]] +} +``` +```` +
Solution +Here, we can clearly see why descriptive variable names could be useful. The word `data` is not helping us at all. + +In fact, this is a dictionary containing lists of lists of two numbers. The keys are clearly element symbols. As for the values, if we look at each pair of numbers carefully, the first is always close to an integer, much like an atomic mass, and the second is always just under 100 or just above 0. + +With these clues, we could guess that this dictionary contains a list of the atomic masses and abundances of different isotopes for each of four elements. +
+ +## Accessing parts of a list or dictionary +### Indexing lists + +It can be handy to store sequences of data into a list. For example, if we want to store an absorption spectrum of 100 data points, we just need one list for absorbance and another for wavelength, instead of 200 variables containing different floats. + +However, we can find ourselves wanting to access only one part of the list at a time. To this end, we can use _indexing_. To indicate that we are only referring to a specific element of a list, we follow the name of the list by a number in square brackets: + +```python +elements = ['H', 'He', 'Li'] +print(elements[1]) +``` + +In this example, we used the number `1`, which returned the _second_ element of the list. This is because the Python programming language counts the position of an element in a list starting from `0`. This position is called the _index_. + +````{admonition} Task +Print the first element of this list: + +```Python +elements = ['H', 'He', 'Li'] +``` +```` + +
Solution +All you have to do is to use the index `0`. + +```Python +elements = ['H', 'He', 'Li'] +print(elements[0]) +``` +
+ +If you want to count indices from the end instead of the beginning, use negative numbers and start from `-1`: +```python +elements = ['H', 'He', 'Li'] +print(elements[-1]) +``` + +### Slicing +You may also need to access ranges of values within a list. In this case, instead of writing one index, write two of them separated by a colon `:`. The resulting list will be the range of values between the two numbers, including the first value and excluding the last. This process is called _slicing_. + +```python +elements = ['H', 'He', 'Li', 'Be'] +print(elements[1:3]) +``` + +Note how `Be` was not printed, despite the fact that it corresponds to `elements[3]`. + +````{admonition} Task +Indexing and slicing gets a little more delicate when dealing with nested lists. Try to extract the list `[2,3]` from the following nested list: + +```Python +elements = [[1,2,3,4], + [5,6,7,8]] +``` +```` + +
Solution +It may help to work step by step. First, we want to isolate the first sublist (`[1,2,3,4]`). Since it's the first list, we can use the index `0`: + +```Python +elements = [[1,2,3,4], + [5,6,7,8]] +print(elements[0]) +``` + +Thanks to this, we can verify that `elements[0]` indeed corresponds to the first sublist, so we can further slice this list by adding more square brackets: + +```Python +elements = [[1,2,3,4], + [5,6,7,8]] +print(elements[0][1:3]) +``` +
+ +````{admonition} Task +Print the list containing `Li` and `Be` by slicing the following list: + +```Python +elements = ['H', 'He', 'Li', 'Be'] +``` +```` + +
Solution +We should change the indices accordingly. + +```Python +elements = ['H', 'He', 'Li', 'Be'] +print(elements[2:4]) +``` +
+ +### Accessing dictionary values +You can also use access values inside dictionaries but the syntax is different than for lists. Here, instead of writing a number in square brackets, you write a key. In return, you will obtain the corresponding value: + +```python +atomic_weights = { + "Hydrogen": 1.008, + "Helium": 4.002602, + "Lithium": 6.941 +} + +print(atomic_weights["Helium"]) +print(type(atomic_weights)) +``` + +````{admonition} Task +Print the atomic weight of lithium, using the dictionary provided: + +```Python +atomic_weights = { + "Hydrogen": 1.008, + "Helium": 4.002602, + "Lithium": 6.941 +} +``` +```` + +
Solution +Simply use `"Lithium"` as the key: +```Python +atomic_weights = { + "Hydrogen": 1.008, + "Helium": 4.002602, + "Lithium": 6.941 +} +print(atomic_weights["Lithium"]) +``` +
+ +## Summary + +- Lists can store multiple values in one same variable. They use `[]`. +- Dictionaries can do this too but are only useful when we will later want to access values by using keys. They use `{}`. +- You can use indexing or slicing by writing the name of a list followed by square brackets containing numbers: `masses[3:5]`. +- For a dictionary, instead of numbers, write the key inside the square brackets: `masses['Li']`. \ No newline at end of file diff --git a/lessons/variables/mathematical_operators.md b/lessons/variables/mathematical_operators.md new file mode 100644 index 0000000..0e2ba0c --- /dev/null +++ b/lessons/variables/mathematical_operators.md @@ -0,0 +1,343 @@ +# Mathematical operators +## Learning outcomes + +* Use standard Python mathematical operators +* Understand the implications of data types on the functioning of operators +* Access non-standard operators +* Look for programming help online + +## Prerequisites + +- [First steps](/first_steps/landing.md) +- [Data types](/variables/data_types.md) +- [Lists](/variables/lists.md) + +## Mathematical operations on numbers + +Before accessing complicated operations, it's important to learn how to use Python as a simple calculator. There are seven standard mathematical operations that Python can do, though their notation might be slightly different to what you're used to (e.g. × is written as ``*`` in Python): + +| Operation | Mathematical Notation | Pythonic Notation | +| -------- | ------- | ------- | +| Addition | $a + b$ | `a + b` | +| Subtraction | $a - b$ | `a - b` | +| Multiplication | $a \times b$ | `a * b` | +| Division | $a \div b$ | `a / b` | +| Exponent | $a ^ b$ | `a ** b` | +| Modulo | $a \textrm{ mod } b$ | `a % b` | +| Floored Division | $a // b$ | `a // b` | + +The modulo and floored division operations may be new to you: +- Modulo computes the remainder from the division of two numbers. For example, ``5 % 2`` returns ``1``, and ``19 % 4`` returns ``3``. +- Floored division is the partner to modulo, and returns only the integer part of the division. For example. ``5 // 2`` returns ``2``, and ``19 // 4`` returns ``4``. + +````{admonition} Task +Fill in the gaps to make the following code print `2` twice: + +```python +print(97 % □) +print(97 // □) +``` +```` + +
Solution + +There could be several solutions, but you could try: +```python +print(97 % 5) +print(97 // 45) +``` + +Where `97 = 19 * 5 + 2` and `97 = 45 * 2 + 7`. + +
+ +Python can only perform maths on variables of the data type ``integer`` or ``float``. Mathematical operators acted on strings or lists will result in different, exotic, results (more on this later). + +A single line of code may have many mathematical operations. In this event, Python will follow the standard order of mathematical operations: you might know this as [BODMAS](https://en.wikipedia.org/wiki/Order_of_operations#Mnemonics). Use round brackets `()` when coding your formulas to avoid ambiguity. + +Mathematical operators can be used on variables, numbers, or combinations of both. This becomes useful when a number is very long to write or needs to be repeated many times in code. For example, instead of writing out π or Avogadro's number each time it is used, we can store it at the beginning of the program and only call it by the name you have given it: + +``` Python +pi = 3.141592653589 +avogadro = 6.02214e23 + +# evaluate four times pi times Avogadro's number +product = 4 * pi * avogadro +print(product) +``` + +Note that to represent standard form, Python uses the symbol `e` instead of ×10n. + +### Printing mathematical results +There are several ways to display the result of a calculation in Python. As above, we can print a variable, or we could directly evaluate the result inside the print statement, as such: +``` Python +pi = 3.141592653589 +avogadro = 6.02214e23 + +print(4 * pi * avogadro) +``` + +These methods are helpful to obtain a quick result, but if the final presentation is important, we can exert more control over the display of numbers by using more advanced features of the f-string: + +```Python +mass_C = 12.008 # g mol-1 +mass_H = 1.008 # g mol-1 +mass_methane = mass_C + 4 * mass_H + +# Calling up a variable that has already been calculated +print(f"The mass of methane is {mass_methane:.2f} g mol⁻¹.") +``` + +```{admonition} Task +Run the code cell above, and guess what the number `2` means in `:.2f` by changing its value. +``` + +
Solution + +The syntax `:.2f` indicates that the number should be given to 2 decimal places. + +
+ +More information on the formatting codes can be found [here](https://docs.python.org/3/library/string.html#formatspec). + +```{admonition} Task + +Using variables to store the atomic masses of hydrogen, carbon, oxygen, and nitrogen, write a program to calculate the molecular masses of the following species. + +1. Ethanol (C2H6O), doing the calculation inside a print() statement +2. cyclohexanone (C6H10O), doing the calculation in a variable which you then print +3. Nitrobenzene (C6H5NO2), using an f string + +The atomic masses are: +```Python +H = 1.008 +C = 12.011 +O = 15.999 +N = 14.007 +``` + +
Solution + +Your code should look something like this: + +```Python +# g mol-1 +H = 1.008 +C = 12.011 +O = 15.999 +N = 14.007 + +print("The mass of ethanol is " , 2 * C + 6 * H + O, "g mol⁻¹." ) + +mass_cyclohexanone = 6 * C + 10 * H + O +print("The mass of cyclohexanone is " , mass_cyclohexanone, "g mol⁻¹.") + +mass_nitrobenzene = 6 * C + H * 5 + N + 2 * O +print(f"The mass of nitrobenzene is {mass_nitrobenzene:.2f} g mol⁻¹.") +``` + +You should have got the output: +```text +The mass of ethanol is: 46.069 g mol⁻¹. +The mass of cyclohexanone is: 98.145 g mol⁻¹. +The mass of nitrobenzene is: 123.11 g mol⁻¹. +``` + +We only have to define the masses once, and they can be reused for all three sums. + +
+ +```{admonition} Task +The equilibrium constant of an equation + +aA + bB ⇌ cC + dD + +is given by + +$ K_c = \frac{[C]^c \ [D]^d}{[A]^a \ [B]^b} $ + +For the following equation write a program which calculates the equilibrium constant to 3 decimal places. + +2SO2(g) + O2(g) ⇌ 2SO3(g) + +Concentrations at equilibrium:
+[SO2] = 3.0 × 10−3 mol L−1
+[O2] = 3.5 × 10−3 mol L−1
+[SO3] = 5.0 × 10−2 mol L−1
+``` +
Solution +The numerical answer is 79365.079. For a proposed Python code, keep reading: + +```Python +# mol L-1 +conc_SO2 = 3e-3 +conc_O2 = 3.5e-3 +conc_SO3 = 5e-2 + +K_c = conc_SO3**2 / (conc_SO2**2 * conc_O2) + +print(f"The equilibrium constant is {K_c:.3f} mol⁻¹ L.") +``` +
+ +## Mathematical operations on non-numerical data types + +Acting mathematical operators on non-numerical data can give surprising results. + +### Maths on strings and lists +Run the two print statements below. + +```Python +print("methyl" + "amine") +print("methyl" * 3) +``` + +Instead of the mathematical answers 4 and 15, you get this: `methylamine` and `methylmethylmethyl`. + +In the first example, the two *strings* have been placed side-by-side. We call this placing *concatenation*. In the second case, the same string has been concatenated three times. + +Addition and multiplication also allows us to concatenate lists: + +```Python +print([1, 2, 3] + [2, 2, 2]) +print([1, 2, 3] * 3) +``` + +Which results in `[1, 2, 3, 2, 2, 2]` and `[1, 2, 3, 1, 2, 3, 1, 2, 3]`. + +````{tip} +This behaviour of strings can lead to dangerous mistakes if you are not careful with your data types. For example, if we try to add numbers together which we don't realise are strings: +```Python +print("3" + "1") +``` +We might expect a result of `4` but get `31`. This type of error is especially dangerous because Python hasn't raised an error, so we don't know that something has gone wrong unless we read the result carefully. + + +If your variables are the wrong data types, you can convert between data types (as long as they are in the correct format) using the functions ``float()``, ``int()``, and ``str()``. This is referred to as casting, e.g. casting a string to an integer value: + +```Python +print(int("3") + int("1")) +``` + +```` + +### Type errors +More commonly, operations between numerical and non-numerical data don't have any built-in meaning. For example: + +```Python + +print("beaker" / 2) +``` + +The code above prints a block of text finishing in: +```text +TypeError: unsupported operand type(s) for /: 'str' and 'int' +``` + +This is a Python error message. The first part tells us the kind of error that has happened: TypeError. What follows saying that the mathematical operator `/` has no defined behaviour when combining a string and an integer. + +It's not always easy to decipher Python error message, but fortunately the lines above the error message can help us find the offending line of code. Those lines are called the *Traceback*. + +````{admonition} Task +Here are three programs that try to calculate the mean of three numbers. Find the problem in each and suggest a working solution. + +**a** +```Python +a = 12.0 +b = 5.1 +c = 8.5 +mean = a + b + c / 3 +print(mean) +``` +**b** +```Python +a = "12.0" +b = "5.1" +c = "8.5" +mean = (a + b + c)/3 +print(mean) +``` +**c** +```Python +a = "12.0" +b = "5.1" +c = "8.5" +mean = (int(a) + float(b) + float(c))/3 +print(mean) +``` +```` +
Solution +In a, the order of operations has been treated poorly, so the answer is incorrect.
+In b, the numbers have been turned into strings, and then divided by `3`. Strings can't be divided by integers, which raises `TypeError`.
+In c, the strings have been turned into numbers, except Python isn't sure how to turn `"12.0"` into an integer due to the decimal place, even though it is followed by `0`. This raises a new, very common error: `ValueError`.
+A simple solution would be:
+ + +

+a = 12.0
+b = 5.1
+c = 8.5
+mean = (a + b + c) / 3
+print(mean)
+
+ +
+ +## Non-standard mathematical operators +Python has more specialised mathematical operators stored in external pre-written pieces of code called *libraries*. For example, the `math` library contains more common mathematical tools, like the square root function `sqrt()`. + +To use a function from a library, we must first *import* it to our program: + +```Python +import math + +print(math.sqrt(16)) +``` + +Functions from the `math` library can be accessed by preceding them with `math.`. We can also bypass this by importing only the function we need, with this syntax: + +```Python +from math import sqrt + +print(sqrt(16)) +``` + +Finally, some library names are abbreviated by convention (and to save on typing). This is the case for the `numpy` library, which also has a `sqrt` function: + +```Python +import numpy as np +print(np.sqrt(16)) +``` + +## Seeking programming help online +External libraries allow us to complete complex operations by writing few lines of code. In exchange, we need to learn how a library works based on its documentation which can take time. For example, [here is the documentation page](https://numpy.org/doc/stable/reference/generated/numpy.sqrt.html) for `numpy.sqrt`. There is also authoritative documentation for standard Python, like [this section on numeric types](https://docs.python.org/3/library/stdtypes.html#numeric-types-int-float-complex). + +This kind of documentation is extremely reliable, since it's written by the authors of the library itself. However, it's so comprehensive that it can be hard to understand. Another good source for programming answers is [Stack Overflow](http://stackoverflow.com), which pops near the top of many internet searches. Take [this page](https://stackoverflow.com/questions/70793490/how-do-i-calculate-square-root-in-python), for example. The top section is a question. Below are answers written by the community and ordered by vote ranking. This means that, even though not every answer is correct, we can dose our trust based on the popularity of the answer, and we can trace back its author. + +You may also consider using an AI chatbot to answer your questions. If you do so, you will find that answers to programming questions look extremely similar to the style popularised by Stack Overflow and other such forums for the past few decades. Indeed, Stack Overflow is an influential part of the training set for these chatbots. You might save a bit of time by skipping the online search. In exchange you won't know the provenance of your answer, and therefore won't know how much to trust it. As a general guide, if an answer is hard to find by a standard search engine, a chatbot's answers are more likely to be wrong and made up. + +Whatever the source, always check that you understand the code you find before re-using it, and verify the truth of any claims by running some tests on your own computer. + +```{admonition} Task +Using a search engine, find a function to operate a Least Squares Fit on a series of data. Get the documentation for the function and a Stack Overflow page explaining its use. +``` + +
Solution +Two very popular and reliable Python libraries have least‑squares calculators: numpy and scipy. + +scipy + +Numpy has simpler documentation while scipy has more options. Scroll down both pages to skim the examples of use. + +The user "pylang" on Stack Overflow gives a very comprehensive guide. Note that the answer doesn't just focus on the programming but also on the statistical context of the question, which might be useful. +
+ +## Summary + +- Python's basic maths uses the symbols `+`,`-`,`*`,`/`, `**`. +- Use `%`, "modulo", to find the remainder of a division, and ``//``, "floored division" to return the integer part of a division. +- Use order of operations (BODMAS/BIDMAS/PEMDAS) to ensure Python does the correct sum. Use round brackets `()` to remove ambiguity. +- Assign your calculation to a variable to be able to call that value forward later. +- Inside an f string, use `:.3f` to print your answer to 3 decimal places. Changing the number changes the number of decimal places displayed in the answer. +- For more complex functions, import them from a library or module such as `numpy` or `math`. If you import the whole library, you must reference the library using `modulename.function()`, like in the calculation `answer = math.sin(1)`. +- Use documentation and programmers' forums for help. Be very suspicious of chatbot answers. Understand and test your answers, wherever they come from. \ No newline at end of file diff --git a/myst.yml b/myst.yml new file mode 100644 index 0000000..fdd6ee1 --- /dev/null +++ b/myst.yml @@ -0,0 +1,61 @@ +version: 1 +project: + title: Python in Chemistry + authors: + - name: The Python in Chemistry Community + copyright: '2026' + bibliography: + - references.bib + exports: + - format: pdf + template: plain_latex_book + output: exports/book.pdf + jupyter: true + toc: + - file: lessons/lessons_intro.md + - title: Python Lessons + children: + - file: lessons/first_steps/landing.md + children: + - file: lessons/first_steps/write_run_python.md + - file: lessons/first_steps/example.md + - file: lessons/variables/landing.md + children: + - file: lessons/variables/data_types.md + - file: lessons/variables/lists.md + - file: lessons/variables/mathematical_operators.md + - file: lessons/control_flow/landing.md + children: + - file: lessons/control_flow/if_statements.md + - file: lessons/control_flow/for_loops.md + - file: lessons/control_flow/while_loops.md + - file: lessons/control_flow/functions.md + - file: lessons/files/landing.md + - file: lessons/exercises/landing.md + children: + - file: lessons/exercises/exercise_1/ex_1.ipynb + - file: lessons/exercises/exercise_2/ex_2.ipynb + - file: lessons/exercises/exercise_3/ex_3.ipynb + - file: lessons/exercises/exercise_4/ex_4.ipynb + - title: Blog + children: + - file: 2026-meeting + - file: 2025-meeting + - file: state-of-teaching + - file: resources + - title: Community Documentation + children: + - file: community-docs/code-of-conduct + - file: community-docs/contributing + - title: Educational Resources + children: + - file: educational-resources/linked-resources + - file: educational-resources/contributing +site: + options: + favicon: logo/favicon.ico + logo: logo/logo-light.png + logo_dark: logo/logo-dark.png + folders: true + template: book-theme + diff --git a/references.bib b/references.bib index 783ec6a..9d66c56 100644 --- a/references.bib +++ b/references.bib @@ -1,56 +1,17 @@ ---- ---- -@inproceedings{holdgraf_evidence_2014, - address = {Brisbane, Australia, Australia}, - title = {Evidence for {Predictive} {Coding} in {Human} {Auditory} {Cortex}}, - booktitle = {International {Conference} on {Cognitive} {Neuroscience}}, - publisher = {Frontiers in Neuroscience}, - author = {Holdgraf, Christopher Ramsay and de Heer, Wendy and Pasley, Brian N. and Knight, Robert T.}, - year = {2014} +@article{RomandVodar1951, + author = {Romand, J. and Vodar, B.}, + title = {Spectres d'absorption du benzène à l'état vapeur et à l'état condensé dans l'ultraviolet lointain}, + journal = {Comptes Rendus}, + year = {1951}, + volume = {233}, + pages = {930--932} } -@article{holdgraf_rapid_2016, - title = {Rapid tuning shifts in human auditory cortex enhance speech intelligibility}, - volume = {7}, - issn = {2041-1723}, - url = {http://www.nature.com/doifinder/10.1038/ncomms13654}, - doi = {10.1038/ncomms13654}, - number = {May}, - journal = {Nature Communications}, - author = {Holdgraf, Christopher Ramsay and de Heer, Wendy and Pasley, Brian N. and Rieger, Jochem W. and Crone, Nathan and Lin, Jack J. and Knight, Robert T. and Theunissen, Frédéric E.}, - year = {2016}, - pages = {13654}, - file = {Holdgraf et al. - 2016 - Rapid tuning shifts in human auditory cortex enhance speech intelligibility.pdf:C\:\\Users\\chold\\Zotero\\storage\\MDQP3JWE\\Holdgraf et al. - 2016 - Rapid tuning shifts in human auditory cortex enhance speech intelligibility.pdf:application/pdf} -} - -@inproceedings{holdgraf_portable_2017, - title = {Portable learning environments for hands-on computational instruction using container-and cloud-based technology to teach data science}, - volume = {Part F1287}, - isbn = {978-1-4503-5272-7}, - doi = {10.1145/3093338.3093370}, - abstract = {© 2017 ACM. There is an increasing interest in learning outside of the traditional classroom setting. This is especially true for topics covering computational tools and data science, as both are challenging to incorporate in the standard curriculum. These atypical learning environments offer new opportunities for teaching, particularly when it comes to combining conceptual knowledge with hands-on experience/expertise with methods and skills. Advances in cloud computing and containerized environments provide an attractive opportunity to improve the effciency and ease with which students can learn. This manuscript details recent advances towards using commonly-Available cloud computing services and advanced cyberinfrastructure support for improving the learning experience in bootcamp-style events. We cover the benets (and challenges) of using a server hosted remotely instead of relying on student laptops, discuss the technology that was used in order to make this possible, and give suggestions for how others could implement and improve upon this model for pedagogy and reproducibility.}, - booktitle = {{ACM} {International} {Conference} {Proceeding} {Series}}, - author = {Holdgraf, Christopher Ramsay and Culich, A. and Rokem, A. and Deniz, F. and Alegro, M. and Ushizima, D.}, - year = {2017}, - keywords = {Teaching, Bootcamps, Cloud computing, Data science, Docker, Pedagogy} -} - -@article{holdgraf_encoding_2017, - title = {Encoding and decoding models in cognitive electrophysiology}, - volume = {11}, - issn = {16625137}, - doi = {10.3389/fnsys.2017.00061}, - abstract = {© 2017 Holdgraf, Rieger, Micheli, Martin, Knight and Theunissen. Cognitive neuroscience has seen rapid growth in the size and complexity of data recorded from the human brain as well as in the computational tools available to analyze this data. This data explosion has resulted in an increased use of multivariate, model-based methods for asking neuroscience questions, allowing scientists to investigate multiple hypotheses with a single dataset, to use complex, time-varying stimuli, and to study the human brain under more naturalistic conditions. These tools come in the form of “Encoding” models, in which stimulus features are used to model brain activity, and “Decoding” models, in which neural features are used to generated a stimulus output. Here we review the current state of encoding and decoding models in cognitive electrophysiology and provide a practical guide toward conducting experiments and analyses in this emerging field. Our examples focus on using linear models in the study of human language and audition. We show how to calculate auditory receptive fields from natural sounds as well as how to decode neural recordings to predict speech. The paper aims to be a useful tutorial to these approaches, and a practical introduction to using machine learning and applied statistics to build models of neural activity. The data analytic approaches we discuss may also be applied to other sensory modalities, motor systems, and cognitive systems, and we cover some examples in these areas. In addition, a collection of Jupyter notebooks is publicly available as a complement to the material covered in this paper, providing code examples and tutorials for predictive modeling in python. The aimis to provide a practical understanding of predictivemodeling of human brain data and to propose best-practices in conducting these analyses.}, - journal = {Frontiers in Systems Neuroscience}, - author = {Holdgraf, Christopher Ramsay and Rieger, J.W. and Micheli, C. and Martin, S. and Knight, R.T. and Theunissen, F.E.}, - year = {2017}, - keywords = {Decoding models, Encoding models, Electrocorticography (ECoG), Electrophysiology/evoked potentials, Machine learning applied to neuroscience, Natural stimuli, Predictive modeling, Tutorials} -} - -@book{ruby, - title = {The Ruby Programming Language}, - author = {Flanagan, David and Matsumoto, Yukihiro}, - year = {2008}, - publisher = {O'Reilly Media} +@MISC{Linstrom1997-dp, + title = "{NIST} Chemistry {WebBook}, {NIST} Standard Reference Database + 69", + author = "Linstrom, Peter", + publisher = "National Institute of Standards and Technology", + year = 1997 } diff --git a/requirements.txt b/requirements.txt index 1d421f7..7e821e4 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1,3 +1,3 @@ -jupyter-book==1.0.4 +jupyter-book matplotlib numpy